UCSF

ZINC40977207

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 20 No

Popular Name: 2-chloro-N-methyl-N-(p-tolyl)quinazolin-4-amine 2-chloro-N-methyl-N-(p-tolyl)qui…

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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) 4.91 9.72 -9.3 0 3 0 29 283.762 2 ↓

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 15 0.55 Functional ≤ 10μM
Z80928-2-O HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 9), Other Other 21 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 21 0.54 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 15 0.55 Functional ≤ 10μM

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

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