UCSF

ZINC64548722

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 29 Yes

Popular Name: N-(5-ethylpyrido[4,3-b]indol-8-yl)-2,4-dimethoxy-benzenesulfonamide N-(5-ethylpyrido[4,3-b]indol-8-y…

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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 6.97 -63.4 1 7 0 86 411.483 6 ↓
Hi High (pH 8-9.5) 3.60 6.28 -12.93 1 7 0 82 411.483 6 ↓
Hi High (pH 8-9.5) 3.60 6.5 -53.49 0 7 -1 85 410.475 6 ↓
Mid Mid (pH 6-8) 3.60 6.75 -42.86 2 7 1 84 412.491 6 ↓

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 170 0.33 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 6730 0.25 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 3500 0.26 Functional ≤ 10μM
Z80928-5-O HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other Other 6000 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3500 0.26 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 6000 0.25 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 170 0.33 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 6730 0.25 Functional ≤ 10μM

Rings

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

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