UCSF

ZINC13470112

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 34 Yes

Popular Name: 4-[(2-chloro-5-methoxy-phenyl)amino]-6-methoxy-7-(3-morpholinopropoxy)quinoline-3-carbonitrile 4-[(2-chloro-5-methoxy-phenyl)am…

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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) 4.33 7.35 -11.07 1 8 0 89 482.968 9 ↓
Lo Low (pH 4.5-6) 4.33 9.88 -101.16 3 8 2 91 484.984 9 ↓

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 2 0.36 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 150 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1.6 0.36 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1.6 0.36 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 150 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Signaling by ERBB2

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