UCSF

ZINC23358245

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 36 Yes

Popular Name: 4-[(2,4-dichloro-5-methoxy-phenyl)amino]-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-furyl]quinoline-3-c 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) 6.02 11.62 -44.41 2 7 1 79 523.444 6 ↓
Mid Mid (pH 6-8) 6.02 11.74 -44.6 2 7 1 79 523.444 6 ↓
Mid Mid (pH 6-8) 6.02 9.27 -10.2 1 7 0 78 522.436 6 ↓

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 8 0.31 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.27 Functional ≤ 10μM
Z80416-1-O Rat1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 120 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 7.5 0.32 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 7.5 0.32 Binding ≤ 10μM
Z80416 Z80416 Rat1 (Fibroblast Cells) 120 0.27 Functional ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 120 0.27 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Signaling by ERBB2

Rings

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

No pre-computed analogs available. Try a structural similarity search.