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Search term: KFZMGEQAYNKOFK-UHFFFAOYAH
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Links & References
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The URL links to the dataset on QSAR world. 322 organic compounds, with fathead minnow acute toxicity as activity of interest, have been given in the paper.
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This URL links to the dataset on QSAR world
Compounds and their property with respect to crossing of the "Blood-Brain Barrier" (BBB) have been given in the paper.
In all 80 compounds with their BBB permabilty have been given in the files provided here. 45 "Cross" the BBB while 35 "Do Not Cross" the BBB
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User Data
- experimental physchem properties
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point
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The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point
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The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point
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The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point
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The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point
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The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point
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The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point
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The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point
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The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point
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The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index
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The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index
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The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index
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The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index
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The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index
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The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index
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The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index
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The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index
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The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index
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- miscellaneous
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
223-616-3
[EINECS/ELINCS]
22739-76-0
[RN]
245-189-2
[EINECS/ELINCS]
2-propanol
3979-51-9
[RN]
Dimethyl Carbinol
Isopropyl alcohol (USP)
Propan-2-ol
Secondary Propyl Alcohol
Lavaco
More...
(Cyanopropyl)dimethylchlorosilane
(O,1,1,1,2,3,3,3-2H8)propan-2-ol
13290-00-1
[RN]
1-methylethanol
1-methylethyl alcohol
2 Propanol
200-661-7
[EINECS/ELINCS]
2-hydroxypropane
2-Propanol solution
2-Propyl alcohol
4-01-00-01461 (Beilstein Handbook Reference)
[Beilstein]
5131-95-3
[RN]
546-68-9
[RN]
555-31-7
[RN]
635639
[Beilstein]
67-63-0
[RN]
8013-70-5
[RN]
a secondary alcohol
Alcohol, Isopropyl
Alcohol, Rubbing
Alcojel
Alcolo
Alcool isopropilico
Alcool isopropylique
Alcosolve
Alcosolve 2
Aliso
Alkolave
Aluminium isopropoxide
ALUMINUM ISOPROPOXIDE
Aluminum isopropylate
Aluminum sec-propanolate
Aluminum triisopropoxide
Aluminum triisopropylate
Aluminum tris (sec-propoxide)
Aluminum(II) isopropylate
Arquad DMCB
Avantin
Avantine
[Wiki]
Chlorocyanopropyldimethylsilane
Combi-schutz
D019840
Dimethylcarbinol
Hartosol
Imsol A
IOH
IPA
IPR
i-propanol
i-Propyl alcohol
i-Propylalkohol
Isohol
Isopro
Isopro (TN)
Isopropanol
[Wiki]
Isopropanol (JP15)
Isopropanol or isopropyl alcohol [UN1219] [Flammable liquid]
Isopropenol
Isopropryl alcohol
isopropyl alcohol
Iso-propyl alcohol
Isopropyl alcohol (manufacture strong-acid process)
Isopropyl alcohol (manufacturing-strong acid process only)
Isopropyl alcohol (only persons who manufacture by the strong acid process are subject, supplier notification not required)
Isopropyl alcohol [USAN]
Isopropyl alcohol titanium(4+) salt
Isopropyl alcohol, aluminum salt
Isopropyl alcohol, rubbing
Isopropyl alcohol, titanium (4+) salt
Isopropyl orthotitanate
Isopropyl titanate (IV) ((C3H7O)4Ti)
Isopropylalkohol
Iso-propylalkohol
Lavacol
Lutosol
MFCD00011674
n-Propan-2-ol
N-Term LC Solvent System B
Petrohol
propan-2-[2H]ol
Propol
Rubbing Alcohol
Secondary alcohol
secondary alcohols
sec-propanol
sec-Propyl alcohol
Spectrar
Sterisol hand disinfectant
Takineocol
Tetraisopropyl orthotitanate
Ti Isopropylate
Titanic acid isopropyl ester
Titanium isopropoxide (Ti(OC3H7)4)
Titanium isopropylate
titanium tetraisopropoxide
Titanium tetraisopropylate
Titanium(4+) isopropoxide
Tyzor TPt
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
0.16
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
0.16
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ACD/LogD (pH 7.4): |
0.16
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
1
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ACD/KOC (pH 5.5): |
29.11
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ACD/KOC (pH 7.4): |
29.11
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#H bond acceptors: |
1
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#H bond donors: |
1
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#Freely Rotating Bonds: |
1
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Polar Surface Area: |
9.23
Å2
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Index of Refraction: |
1.376
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Molar Refractivity: |
17.44
cm3
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Molar Volume: |
75.9
cm3
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Polarizability: |
6.91
10-24cm3
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Surface Tension: |
22.6
dyne/cm
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Density: |
0.791
g/cm3
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Flash Point: |
11.7
°C
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Enthalpy of Vaporization: |
39.85
kJ/mol
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Boiling Point: |
73
°C at 760 mmHg
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Vapour Pressure: |
81.3
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.28
Log Kow (Exper. database match) = 0.05
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 66.97 (Adapted Stein & Brown method)
Melting Pt (deg C): -89.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 49.6 (Mean VP of Antoine & Grain methods)
MP (exp database): -89.5 deg C
BP (exp database): 82.3 deg C
VP (exp database): 4.54E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.024e+005
log Kow used: 0.05 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.8724e+005 mg/L
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: RIDDICK,JA ET AL. (1986)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.52E-006 atm-m3/mole
Group Method: 1.14E-005 atm-m3/mole
Exper Database: 8.10E-06 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 9.747E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.05 (exp database)
Log Kaw used: -3.480 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.530
Log Koa (experimental database): 3.410
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8777
Biowin2 (Non-Linear Model) : 0.9635
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2263 (weeks )
Biowin4 (Primary Survey Model) : 3.8905 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6446
Biowin6 (MITI Non-Linear Model): 0.8499
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6439
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.05E+003 Pa (45.4 mm Hg)
Log Koa (Exp database): 3.410
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.96E-010
Octanol/air (Koa) model: 6.31E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.79E-008
Mackay model : 3.96E-008
Octanol/air (Koa) model: 5.05E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.2646 E-12 cm3/molecule-sec
Half-Life = 1.472 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.668 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.88E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.06
Log Koc: 0.025
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 0.05 (expkow database)
Volatilization from Water:
Henry LC: 8.1E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 56.83 hours (2.368 days)
Half-Life from Model Lake : 684.9 hours (28.54 days)
Removal In Wastewater Treatment:
Total removal: 2.30 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.67 50.6 1000
Water 46.4 360 1000
Soil 48.9 720 1000
Sediment 0.0857 3.24e+003 0
Persistence Time: 341 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 6, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 1.00 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.80 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.41 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.02 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.02 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.02 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.01 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
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