UCSF

ZINC13836509

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 28 Yes

Popular Name: BUTAPROST BUTAPROST

Find On: PubMed — Wikipedia — Google

CAS Number: 433219-55-7

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) 3.36 8.06 -51.37 2 5 -1 98 393.544 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PE2R2-2-E Prostanoid EP2 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 73 0.36 Binding ≤ 10μM
PE2R2-2-E Prostanoid EP2 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 110 0.35 Binding ≤ 10μM
PI2R-2-E Prostanoid IP Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 870 0.30 Binding ≤ 10μM
PE2R2-1-E Prostanoid EP2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.37 Functional ≤ 10μM
PI2R-1-E Prostanoid IP Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PE2R2_MOUSE Q62053 Prostanoid EP2 Receptor, Mouse 73 0.36 Binding ≤ 1μM
PE2R2_HUMAN P43116 Prostanoid EP2 Receptor, Human 110 0.35 Binding ≤ 1μM
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 870 0.30 Binding ≤ 1μM
PE2R2_MOUSE Q62053 Prostanoid EP2 Receptor, Mouse 73 0.36 Binding ≤ 10μM
PE2R2_HUMAN P43116 Prostanoid EP2 Receptor, Human 110 0.35 Binding ≤ 10μM
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 870 0.30 Binding ≤ 10μM
PE2R2_MOUSE Q62053 Prostanoid EP2 Receptor, Mouse 32 0.37 Functional ≤ 10μM
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 25 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

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