UCSF

ZINC01653499

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 34 No

Popular Name: [(1S)-1-(chloromethyl)-5-(methylamino)-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-y [(1S)-1-(chloromethyl)-5-(methyl…

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Download: MOL2 SDF SMILES Flexibase

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) 4.67 10.11 -14.3 2 7 0 76 479.964 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 0 0.00 Functional ≤ 10μM
Z81037-1-O Human Ovarian Carcinoma Cell Line (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z81264-1-O V79 (Lung Fibroblasts) (cluster #1 Of 2), Other Other 0 0.00 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
Z81037 Z81037 Human Ovarian Carcinoma Cell Line 0.2 0.40 Functional ≤ 10μM
Z81270 Z81270 Mouse Mammary Carcinoma Cell Line 0.11 0.41 Functional ≤ 10μM
Z81264 Z81264 V79 (Lung Fibroblasts) 0.1 0.41 Functional ≤ 10μM
Z81017 Z81017 WiDr (Colon Adenocarcinoma Cells) 0.2 0.40 Functional ≤ 10μM

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