UCSF

ZINC23357815

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 38 No

Popular Name: 4-[(2,4-dichloro-5-methoxy-phenyl)amino]-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxy-q 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) 4.35 6.9 -49.9 3 9 1 104 561.49 11 ↓
Mid Mid (pH 6-8) 4.35 4.59 -15.64 2 9 0 103 560.482 11 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO2000018740A1 IBM Patent Data

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 0.33 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 610 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 0.76 0.34 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 0.76 0.34 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 610 0.23 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Signaling by ERBB2

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