UCSF

ZINC35337303

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2009 36 No

Popular Name: 1-(3,5-ditert-butyl-4-hydroxy-phenyl)-2-[2-imino-3-(2-morpholinoethyl)benzimidazol-1-yl]ethanone 1-(3,5-ditert-butyl-4-hydroxy-ph…

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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) 1.70 13.4 -35.02 3 7 1 85 493.672 8 ↓
Mid Mid (pH 6-8) 1.70 15.67 -102.14 4 7 2 86 494.68 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 98 0.27 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 2000 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 98 0.27 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 98 0.27 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 2000 0.22 Functional ≤ 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)

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