UCSF

ZINC36152509

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 39 No

Popular Name: 2-[3-[(4-tert-butylphenyl)methyl]-2-imino-benzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxy-phenyl)et 2-[3-[(4-tert-butylphenyl)methyl…

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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) 5.13 20.24 -34.34 3 5 1 72 526.745 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 734 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 734 0.22 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 734 0.22 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors
Thrombin signalling through proteinase activated receptors (PARs)

Rings

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