UCSF

ZINC03874934

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 31 Yes

Popular Name: Sarpogrelate Hydrochloride Sarpogrelate Hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 125926-17-2 , 135159-51-2 , 135159-51-2; 86819-20-7 , 86819-20-7 , [135159-51-2]

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) 3.32 13.96 -56.83 1 7 0 89 429.513 14 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Antithrombotic ZereneX Building Blocks
mechanism 5HT(2A) receptor antagonist IBScreen Bioactives IBScreen Bioactives
biological_use Antithrombotic IBScreen Bioactives
Indications arterial thrombosis KeyOrganics Bioactives
mechanism Platelet aggregation inhibitor IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 18 0.35 Binding ≤ 10μM
5HT2B-3-E Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 18 0.35 Binding ≤ 10μM
5HT2C-3-E Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 18 0.35 Binding ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 51 0.33 Functional ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 51 0.33 Functional ≤ 10μM
5HT2C-1-E 5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic Eukaryotes 51 0.33 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 260 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 17.8 0.35 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 17.8 0.35 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 17.8 0.35 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 17.8 0.35 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 17.8 0.35 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 17.8 0.35 Binding ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 970 0.27 Functional ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 51.3 0.33 Functional ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 51.3 0.33 Functional ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 51.3 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Serotonin receptors

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

No pre-computed analogs available. Try a structural similarity search.