UCSF

ZINC29221575

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 11th, 2009 53 No

Popular Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propan (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-…

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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) -1.96 -5.09 -98.07 18 19 2 343 749.915 25 ↓
Mid Mid (pH 6-8) -2.09 -3.8 -58.3 17 19 1 344 748.907 24 ↓
Mid Mid (pH 6-8) -1.96 -5.48 -61.09 17 19 1 342 748.907 25 ↓

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 550 0.17 Binding ≤ 10μM
PAR1-2-E Proteinase Activated Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 280 0.17 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 800 0.16 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 550 0.17 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 550 0.17 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 300 0.17 Functional ≤ 10μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 200 0.18 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.