UCSF

ZINC07275900

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 24th, 2006 21 Yes

Popular Name: 9-amino-4-(4-methoxyphenyl)-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide 9-amino-4-(4-methoxyphenyl)-7-th…

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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) 2.42 1.92 -11.35 4 5 0 91 299.355 3 ↓
Lo Low (pH 4.5-6) 2.42 2.12 -36.04 5 5 1 92 300.363 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 19 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 19 0.51 Functional ≤ 10μM

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

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