UCSF

ZINC23357905

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 39 No

Popular Name: 4-[(4-chloro-5-methoxy-2-methyl-phenyl)amino]-8-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g] 4-[(4-chloro-5-methoxy-2-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) 5.64 12.19 -47.54 2 8 1 84 547.079 8 ↓
Mid Mid (pH 6-8) 5.64 12.04 -48.62 2 8 1 84 547.079 8 ↓
Mid Mid (pH 6-8) 5.64 9.72 -14.14 1 8 0 83 546.071 8 ↓
Lo Low (pH 4.5-6) 5.64 12.59 -95.05 3 8 2 85 548.087 8 ↓

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 2 0.31 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.24 Functional ≤ 10μM
Z80416-1-O Rat1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 220 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1.5 0.32 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1.5 0.32 Binding ≤ 10μM
Z80416 Z80416 Rat1 (Fibroblast Cells) 220 0.24 Functional ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 220 0.24 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Signaling by ERBB2

Rings

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