UCSF

ZINC64548848

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 26 Yes

Popular Name: 4-bromo-N-(5-ethylpyrido[4,3-b]indol-8-yl)benzenesulfonamide 4-bromo-N-(5-ethylpyrido[4,3-b]i…

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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) 4.37 8.53 -54.74 1 5 0 67 430.327 4 ↓
Hi High (pH 8-9.5) 4.37 8.07 -44.01 0 5 -1 66 429.319 4 ↓
Lo Low (pH 4.5-6) 4.37 8.52 -41.25 2 5 1 65 431.335 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-9-O K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other Other 470 0.34 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 3790 0.29 Functional ≤ 10μM
Z80682-11-O A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other Other 1880 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1880 0.31 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 470 0.34 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 3790 0.29 Functional ≤ 10μM

Rings

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

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