UCSF

ZINC53313725

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 41 No

Popular Name: (1S)-1-(chloromethyl)-3-[5-(2-dimethylaminoethyloxy)-1H-indole-2-carbonyl]-N,N-dimethyl-5-nitro-1,2- (1S)-1-(chloromethyl)-3-[5-(2-di…

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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) 4.32 12.22 -56.48 2 11 1 133 601.105 9 ↓
Hi High (pH 8-9.5) 4.32 9.82 -23.84 1 11 0 132 600.097 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 370 0.22 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 500 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1100 0.20 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 210 0.23 Functional ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.