UCSF

ZINC27076581

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 12th, 2009 45 No

Popular Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-N-[(1S)-1-[[(1S) (2S)-2-[[(2S)-2-[[(2S)-2-amino-3…

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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) -1.28 -1.02 -90.63 15 15 2 271 635.811 21 ↓
Mid Mid (pH 6-8) -1.41 -1.99 -59.4 14 15 1 272 634.803 20 ↓
Mid Mid (pH 6-8) -1.28 -1.97 -53.2 14 15 1 269 634.803 21 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-2-E Proteinase Activated Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 1000 0.19 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.