UCSF

ZINC64539141

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 32 Yes

Popular Name: 4-(2-methyl-4-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-thiazol-2-yl-benzenesulfonamide 4-(2-methyl-4-oxo-5-phenyl-3H-py…

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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) 2.97 9.07 -51.85 1 8 -1 112 462.536 5 ↓
Mid Mid (pH 6-8) 3.90 9.63 -22.96 2 8 0 113 463.544 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5800 0.23 Functional ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 3390 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 3390 0.24 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 5800 0.23 Functional ≤ 10μM

Rings

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

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