UCSF

ZINC53298835

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2010 38 No

Popular Name: (1S)-5-amino-1-(chloromethyl)-3-[5-(2-dimethylaminoethyloxy)-1H-indole-2-carbonyl]-N-methyl-1,2-dihy (1S)-5-amino-1-(chloromethyl)-3-…

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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) 3.60 7.74 -50.6 5 9 1 122 557.096 8 ↓
Hi High (pH 8-9.5) 3.60 5.32 -18.48 4 9 0 121 556.088 8 ↓

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 24 0.28 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 20 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 20 0.28 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 11 0.29 Functional ≤ 10μM

Rings

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

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