UCSF

ZINC28702858

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 6th, 2009 37 Yes

Popular Name: 7-(2,6-dimethylphenyl)-5-methyl-N-[4-[(2S)-2-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,2,4-benzotria 7-(2,6-dimethylphenyl)-5-methyl-…

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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) 6.77 14.92 -40.28 2 7 1 68 497.667 7 ↓
Mid Mid (pH 6-8) 6.77 14.76 -37.6 2 7 1 68 497.667 7 ↓
Mid Mid (pH 6-8) 6.77 12.45 -9.79 1 7 0 66 496.659 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 36 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 36 0.28 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 36 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Signaling by ERBB2

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