UCSF

ZINC40872418

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 37 Yes

Popular Name: N-[1-(3-amino-3-oxo-propyl)-5-[benzoyl(propyl)amino]benzimidazol-2-yl]-4-cyano-benzamide N-[1-(3-amino-3-oxo-propyl)-5-[b…

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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) 3.46 12.14 -32.08 3 9 0 134 494.555 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITK-1-E Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITK_HUMAN Q08881 Tyrosine-protein Kinase ITK/TSK, Human 18 0.29 Binding ≤ 1μM
ITK_HUMAN Q08881 Tyrosine-protein Kinase ITK/TSK, Human 18 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
FCERI mediated Ca+2 mobilization
Generation of second messenger molecules

Rings

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

No pre-computed analogs available. Try a structural similarity search.