UCSF

ZINC13746906

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 24th, 2008 33 Yes

Popular Name: (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2-butylamino-2-oxo-ethyl)-2-(4-methoxyphenyl)pyrrolidine-3-ca (2S,3S,4R)-4-(1,3-benzodioxol-5-…

Find On: PubMed — Wikipedia — Google

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) 4.46 8.44 -49.41 2 8 0 101 454.523 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 43 0.31 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1259 0.25 Binding ≤ 10μM
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.34 Functional ≤ 10μM
EDNRB-1-E Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 43 0.31 Binding ≤ 1μM
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 43 0.31 Binding ≤ 10μM
EDNRB_PIG P35463 Endothelin Receptor ET-B, Pig 1259 0.25 Binding ≤ 10μM
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 10 0.34 Functional ≤ 10μM
EDNRB_RAT P21451 Endothelin Receptor ET-B, Rat 10 0.34 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors

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