UCSF

ZINC34637143

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 17th, 2009 34 Yes

Popular Name: N-[3-(2-diethylaminoethyloxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine N-[3-(2-diethylaminoethyloxy)phe…

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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) 7.28 16.21 -37.2 2 6 1 64 456.614 9 ↓
Hi High (pH 8-9.5) 7.28 14.06 -10.96 1 6 0 63 455.606 9 ↓

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 10 0.33 Binding ≤ 10μM
Z100733-1-O CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 2500 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 10 0.33 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 10 0.33 Binding ≤ 10μM
Z100733 Z100733 CT26 (Colon Carcinoma Cells) 2500 0.23 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Signaling by ERBB2

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