UCSF

ZINC36159990

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 30 Yes

Popular Name: 5-[3-[(2S)-2-[(3R)-4-(4-ethylphenyl)-3-hydroxy-butyl]-5-oxo-pyrrolidin-1-yl]propyl]thiophene-2-carbo 5-[3-[(2S)-2-[(3R)-4-(4-ethylphe…

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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) 4.45 12.34 -58.36 1 5 -1 81 428.574 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PE2R2-1-E Prostanoid EP2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.28 Binding ≤ 10μM
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 140 0.32 Binding ≤ 10μM
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 275 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PE2R4_RAT P43114 Prostanoid EP4 Receptor, Rat 140 0.32 Binding ≤ 1μM
PE2R2_RAT Q62928 Prostanoid EP2 Receptor, Rat 1200 0.28 Binding ≤ 10μM
PE2R4_RAT P43114 Prostanoid EP4 Receptor, Rat 140 0.32 Binding ≤ 10μM
PE2R4_RAT P43114 Prostanoid EP4 Receptor, Rat 275 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Prostanoid ligand receptors

Rings

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