UCSF

ZINC64549214

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 26 No

Popular Name: 1-(2-methyl-4-quinolyl)-3-(phenethylcarbamoyl)urea 1-(2-methyl-4-quinolyl)-3-(phene…

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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) 3.58 8.27 -39.08 4 6 1 84 349.414 4 ↓
Mid Mid (pH 6-8) 3.58 7.89 -22.36 3 6 0 83 348.406 4 ↓
Mid Mid (pH 6-8) 3.75 7.91 -39.85 4 6 1 88 349.414 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80712-7-O T47D (Breast Carcinoma Cells) (cluster #7 Of 7), Other Other 10000 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80712 Z80712 T47D (Breast Carcinoma Cells) 10000 0.27 Functional ≤ 10μM

Rings

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

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