UCSF

ZINC23357902

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 34 Yes

Popular Name: 7-[(2,4-dichlorophenyl)amino]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridyl]thieno[2,3-e]pyridine- 7-[(2,4-dichlorophenyl)amino]-2-…

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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) 5.42 11.33 -43.26 2 6 1 69 510.474 5 ↓
Mid Mid (pH 6-8) 5.42 11.21 -48.43 2 6 1 69 510.474 5 ↓
Mid Mid (pH 6-8) 5.42 8.86 -8.15 1 6 0 68 509.466 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 47 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 47 0.30 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 47 0.30 Binding ≤ 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.