UCSF

ZINC23358258

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 34 Yes

Popular Name: 4-[(2,4-dichlorophenyl)amino]-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-furyl]quinoline-3-carbonitrile 4-[(2,4-dichlorophenyl)amino]-7-…

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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) 5.84 12.11 -44.26 2 6 1 70 493.418 5 ↓
Mid Mid (pH 6-8) 5.84 12.24 -43.46 2 6 1 70 493.418 5 ↓
Mid Mid (pH 6-8) 5.84 9.77 -8.24 1 6 0 68 492.41 5 ↓
Lo Low (pH 4.5-6) 5.84 12.51 -98.27 3 6 2 71 494.426 5 ↓

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 11 0.33 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.27 Functional ≤ 10μM
Z80416-1-O Rat1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 260 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 11 0.33 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 11 0.33 Binding ≤ 10μM
Z80416 Z80416 Rat1 (Fibroblast Cells) 260 0.27 Functional ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 260 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.