UCSF

ZINC64548701

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 2,4,6-trimethyl-N-(5H-pyrido[4,3-b]indol-8-yl)benzenesulfonamide 2,4,6-trimethyl-N-(5H-pyrido[4,3…

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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) 4.32 7.7 -57.71 2 5 0 78 365.458 3 ↓
Hi High (pH 8-9.5) 4.32 7.23 -47.58 1 5 -1 77 364.45 3 ↓
Mid Mid (pH 6-8) 4.32 6.49 -12.45 2 5 0 75 365.458 3 ↓
Mid Mid (pH 6-8) 4.32 6.95 -41.68 3 5 1 76 366.466 3 ↓

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 2330 0.30 Functional ≤ 10μM
Z80682-8-O A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other Other 7690 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 7690 0.28 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 2330 0.30 Functional ≤ 10μM

Rings

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

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