UCSF

ZINC13673179

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 32 Yes

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(3-isopropylphenyl)-2-pyridyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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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) 6.85 16.3 -9.54 0 3 0 39 429.604 4 ↓
Lo Low (pH 4.5-6) 6.85 16.53 -46.18 1 3 1 40 430.612 4 ↓

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 19 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 19 0.34 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 19 0.34 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% )

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