UCSF

ZINC13673251

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 31 Yes

Popular Name: 4-[(4-chloro-5-methoxy-2-methyl-phenyl)amino]-7,8-dimethoxy-benzo[g]quinoline-3-carbonitrile 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) 5.72 9.2 -13.03 1 6 0 76 433.895 5 ↓
Lo Low (pH 4.5-6) 5.72 9.46 -45.33 2 6 1 78 434.903 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 1 0.41 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.30 Functional ≤ 10μM
Z80416-1-O Rat1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 210 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1.4 0.40 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1.4 0.40 Binding ≤ 10μM
Z80416 Z80416 Rat1 (Fibroblast Cells) 210 0.30 Functional ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 210 0.30 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.