UCSF

ZINC06041446

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2006 30 Yes

Popular Name: 5-bromo-1-(p-tolylsulfonyl)-3-[4-(trifluoromethyl)-2-pyridyl]-indole 5-bromo-1-(p-tolylsulfonyl)-3-[4…

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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) 5.79 -0.53 -10.78 0 4 0 51 495.32 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-8-O A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other Other 4100 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 4100 0.25 Functional ≤ 10μM

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

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