UCSF

ZINC23358242

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]-3-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) 5.82 11.48 -47.17 2 7 1 79 523.444 6 ↓
Mid Mid (pH 6-8) 5.82 11.56 -43.14 2 7 1 79 523.444 6 ↓
Mid Mid (pH 6-8) 5.82 9.09 -9.52 1 7 0 78 522.436 6 ↓
Lo Low (pH 4.5-6) 5.82 11.88 -102.51 3 7 2 80 524.452 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.33 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 46 0.29 Functional ≤ 10μM
Z80416-1-O Rat1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 46 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 0.43 0.36 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 2.7 0.33 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 0.43 0.36 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 2.7 0.33 Binding ≤ 10μM
Z80416 Z80416 Rat1 (Fibroblast Cells) 46 0.29 Functional ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 46 0.29 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CDO in myogenesis
Factors involved in megakaryocyte development and platelet production
Regulation of actin dynamics for phagocytic cup formation
Role of Abl in Robo-Slit signaling
Signaling by ERBB2

Rings

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

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