UCSF

ZINC01648691

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 31 No

Popular Name: [(3R)-3-(chloromethyl)-6-(dimethylamino)indolin-1-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone [(3R)-3-(chloromethyl)-6-(dimeth…

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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) 3.81 9.42 -14.35 1 7 0 67 443.931 6 ↓

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 110 0.31 Functional ≤ 10μM
Z80578-1-O UV4 (cluster #1 Of 1), Other Other 88 0.32 Functional ≤ 10μM
Z80667-1-O AA8 (cluster #1 Of 2), Other Other 280 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80667 Z80667 AA8 280 0.30 Functional ≤ 10μM
Z80133 Z80133 EMT6 (Mammary Carcinoma Cells) 110 0.31 Functional ≤ 10μM
Z80578 Z80578 UV4 88 0.32 Functional ≤ 10μM

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