UCSF

ZINC28702854

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 6th, 2009 36 Yes

Popular Name: 7-(2,6-dimethylphenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,2,4-benzotriazin-3- 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) 6.44 14.42 -41.22 2 7 1 68 483.64 7 ↓
Mid Mid (pH 6-8) 6.44 14.34 -40.06 2 7 1 68 483.64 7 ↓
Mid Mid (pH 6-8) 6.44 11.95 -10.1 1 7 0 66 482.632 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 21 0.30 Binding ≤ 10μM
Z100733-1-O CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 6600 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 21 0.30 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 21 0.30 Binding ≤ 10μM
Z100733 Z100733 CT26 (Colon Carcinoma Cells) 6600 0.20 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Signaling by ERBB2

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