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1 hit(s) found in 0.20 seconds
Search term: YHLLQOLWXMBYJY-UHFFFAOYAE
Found by InChIKey (full match)
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ChemSpider ID: |
3659979
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Empirical Formula: |
C54H45ClN4O7S
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Molecular Weight: |
929.4757
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Nominal Mass: |
928
Da
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Average Mass: |
929.4757
Da
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Monoisotopic Mass: |
928.269748
Da
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Systematic Name: |
8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methyl-1H-pyrazol-5-yl]-2-{4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl}-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5
,6-e]isoindole-1,3,7,9(2H,8H)-tetrone
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SMILES: |
O=C3N(c2ccc(C=Cc1cc(OC)ccc1OC)cc2)C(=O)C7C3C/C=C6/C(c5c4ccccc4ccc5O)C8(C(=O)N(C(=O)C8CC67)c9cc(nn9C)c%11sc%10ccc(Cl)cc%10c%11C)C
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InChI: |
InChI=1/C54H45ClN4O7S/c1-28-38-25-32(55)15-23-44(38)67-49(28)41-27-45(57(3)56-41)59-51(62)40-26-39-36(48(54(40,2)53(59)64)47-35-9-7-6-8-30(35)14-21-42(47)60)19-20-37-46(39)52(63)58(50(37)61)33-16-11-29(12-17-33)10-13-31-24-34(65-4)18-22-43(31)66-5/h6-19,21-25,27,37,39-40,46,48,60H,20,26H2,1-5H3
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InChIKey: |
YHLLQOLWXMBYJY-UHFFFAOYAE
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Std. InChI: |
InChI=1S/C54H45ClN4O7S/c1-28-38-25-32(55)15-23-44(38)67-49(28)41-27-45(57(3)56-41)59-51(62)40-26-39-36(48(54(40,2)53(59)64)47-35-9-7-6-8-30(35)14-21-42(47)60)19-20-37-46(39)52(63)58(50(37)61)33-16-11-29(12-17-33)10-13-31-24-34(65-4)18-22-43(31)66-5/h6-19,21-25,27,37,39-40,46,48,60H,20,26H2,1-5H3
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Std. InChIKey: |
YHLLQOLWXMBYJY-UHFFFAOYSA-N
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 13, 0, 0, 1, 2, 18, 17, 6, 4, 37, 5, 4, 0, 4, 3, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.04 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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