UCSF

ZINC03925861

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 20th, 2005 36 Yes

Popular Name: SCH-530348 SCH-530348

Find On: PubMed — Wikipedia — Google

CAS Numbers: 618385-01-6 , 705260-08-8

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) 6.78 1.24 -15.79 1 6 0 77 492.591 6 ↓
Ref Reference (pH 7) 4.39 9.86 -15.49 1 6 0 81 492.591 6 ↓
Mid Mid (pH 6-8) 4.39 11.7 -49.21 2 6 1 83 493.599 6 ↓
Lo Low (pH 4.5-6) 6.78 1.35 -55.73 2 6 1 78 493.599 6 ↓
Lo Low (pH 4.5-6) 4.39 12.05 -102.83 3 6 2 84 494.607 6 ↓

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 8 0.31 Binding ≤ 10μM
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 47 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 8 0.31 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 8 0.31 Binding ≤ 10μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 1.1 0.35 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% )

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