UCSF

ZINC28525510

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2009 34 Yes

Popular Name: 7-[(2,4-dichloro-5-methoxy-phenyl)amino]-2-[5-(piperazin-1-ylmethyl)-2-furyl]thieno[2,3-e]pyridine-6 7-[(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) 5.33 7.86 -49.02 3 7 1 91 515.446 6 ↓
Hi High (pH 8-9.5) 5.33 6.46 -11 2 7 0 86 514.438 6 ↓
Lo Low (pH 4.5-6) 5.33 10.25 -130.26 4 7 2 92 516.454 6 ↓

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 52 0.30 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 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 52 0.30 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 52 0.30 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 3100 0.23 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Signaling by ERBB2

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