UCSF

ZINC23357824

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 36 No

Popular Name: 4-[(2,4-dichloro-5-methoxy-phenyl)amino]-7-[3-(2-dimethylaminoethyl-methyl-amino)propoxy]-6-methoxy- 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) 5.12 10.2 -42.4 2 8 1 84 533.48 12 ↓
Hi High (pH 8-9.5) 5.12 7.19 -12.09 1 8 0 83 532.472 12 ↓
Mid Mid (pH 6-8) 5.12 9.57 -47.83 2 8 1 84 533.48 12 ↓

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 0.34 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 650 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 2.3 0.34 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 2.3 0.34 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 650 0.24 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Signaling by ERBB2

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