UCSF

ZINC64549828

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 31 Yes

Popular Name: N-(5-ethylpyrido[4,3-b]indol-8-yl)-2,4,6-trimethoxy-benzenesulfonamide N-(5-ethylpyrido[4,3-b]indol-8-y…

Find On: PubMed — Wikipedia — Google

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) 3.58 7.72 -68.56 1 8 0 95 441.509 7 ↓
Hi High (pH 8-9.5) 3.58 7.25 -59.41 0 8 -1 94 440.501 7 ↓
Mid Mid (pH 6-8) 3.58 7.2 -15.87 1 8 0 92 441.509 7 ↓
Mid Mid (pH 6-8) 3.58 7.66 -45.33 2 8 1 93 442.517 7 ↓

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 68 0.32 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 6340 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 68 0.32 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 6340 0.23 Functional ≤ 10μM

Rings

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

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