UCSF

ZINC13587680

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 26 Yes

Popular Name: Iloprost Iloprost

Find On: PubMed — Wikipedia — Google

CAS Numbers: 74843-14-4 , 78919-13-8 , [78919-13-8]

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) 3.68 9.17 -48.41 2 4 -1 81 359.486 8 ↓
Lo Low (pH 4.5-6) 3.68 7.2 -10.44 3 4 0 78 360.494 8 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links GCH1_HUMAN; SO2B1_HUMAN; SO2B1_MOUSE; SO2B1_RAT ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PI2R-2-E Prostanoid IP Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.44 Binding ≤ 10μM
Z102352-3-O Plasma (cluster #3 Of 3), Other Other 5 0.45 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 48 0.39 Functional ≤ 10μM
Z50597-6-O Rattus Norvegicus (cluster #6 Of 12), Other Other 11 0.43 Functional ≤ 10μM
Z81011-3-O Human Cell Lines (cluster #3 Of 3), Other Other 3 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 17 0.42 Binding ≤ 1μM
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 17 0.42 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 0.2 0.52 Functional ≤ 10μM
Z81011 Z81011 Human Cell Lines 2.5 0.46 Functional ≤ 10μM
Z102352 Z102352 Plasma 5 0.45 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 11.4 0.43 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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