UCSF

ZINC23357919

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 38 No

Popular Name: 4-[(2,4-dichloro-5-methoxy-phenyl)amino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]quinoline-3-carb 4-[(2,4-dichloro-5-methoxy-pheny…

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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) 7.01 13.62 -41.36 2 6 1 66 547.51 7 ↓
Mid Mid (pH 6-8) 7.01 13.64 -45.65 2 6 1 66 547.51 7 ↓
Mid Mid (pH 6-8) 7.01 11.25 -8.5 1 6 0 64 546.502 7 ↓
Lo Low (pH 4.5-6) 7.01 14.03 -95.98 3 6 2 67 548.518 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 3 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 3 0.31 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 3 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Signaling by ERBB2

Rings

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