UCSF

ZINC13671573

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 29 Yes

Popular Name: Beraprost sodium Beraprost sodium

Find On: PubMed — Wikipedia — Google

CAS Numbers: 88430-50-6 , 88475-69-8 , [88475-69-8]

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) 3.17 8.01 -56.2 2 5 -1 90 397.491 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PI2R-1-E Prostanoid IP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.34 Binding ≤ 10μM
Z102352-3-O Plasma (cluster #3 Of 3), Other Other 17 0.38 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 4 0.41 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 7600 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 80 0.34 Binding ≤ 1μM
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 80 0.34 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 5700 0.25 Functional ≤ 10μM
Z102352 Z102352 Plasma 17 0.38 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Prostacyclin signalling through prostacyclin receptor
Prostanoid ligand receptors

Rings

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