UCSF

ZINC01652652

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 33 No

Popular Name: [(1R)-5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methan [(1R)-5-amino-1-(chloromethyl)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.30 -0.62 -12.15 3 7 0 89 465.937 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80133-1-O EMT6 (Mammary Carcinoma Cells) (cluster #1 Of 3), Other Other 7 0.35 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3 0.36 Functional ≤ 10μM
Z80453-2-O SC-3 (cluster #2 Of 2), Other Other 2 0.37 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 8 0.34 Functional ≤ 10μM
Z80578-1-O UV4 (cluster #1 Of 1), Other Other 3 0.36 Functional ≤ 10μM
Z80667-1-O AA8 (cluster #1 Of 2), Other Other 4 0.36 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 1600 0.25 Functional ≤ 10μM
Z81037-1-O Human Ovarian Carcinoma Cell Line (cluster #1 Of 1), Other Other 1 0.38 Functional ≤ 10μM
Z81264-1-O V79 (Lung Fibroblasts) (cluster #1 Of 2), Other Other 330 0.27 Functional ≤ 10μM
Z81270-1-O Mouse Mammary Carcinoma Cell Line (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80667 Z80667 AA8 0.21 0.41 Functional ≤ 10μM
Z80133 Z80133 EMT6 (Mammary Carcinoma Cells) 0.13 0.42 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 0.86 0.38 Functional ≤ 10μM
Z81037 Z81037 Human Ovarian Carcinoma Cell Line 1.1 0.38 Functional ≤ 10μM
Z81270 Z81270 Mouse Mammary Carcinoma Cell Line 0.37 0.40 Functional ≤ 10μM
Z80453 Z80453 SC-3 2.17 0.37 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 0.54 0.39 Functional ≤ 10μM
Z80578 Z80578 UV4 0.14 0.42 Functional ≤ 10μM
Z81264 Z81264 V79 (Lung Fibroblasts) 0.33 0.40 Functional ≤ 10μM
Z81017 Z81017 WiDr (Colon Adenocarcinoma Cells) 1.6 0.37 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )