UCSF

ZINC13746908

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-(isobutylamino)-2-oxo-ethyl]-2-(4-methoxyphenyl)pyrrolidine (2S,3S,4R)-4-(1,3-benzodioxol-5-…

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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) 4.15 8.42 -49.25 2 8 0 101 454.523 8 ↓

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 8 0.34 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 184 0.29 Binding ≤ 10μM
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.34 Functional ≤ 10μM
EDNRB-1-E Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic Eukaryotes 9 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 8.2 0.34 Binding ≤ 1μM
EDNRB_PIG P35463 Endothelin Receptor ET-B, Pig 184 0.29 Binding ≤ 1μM
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 8.2 0.34 Binding ≤ 10μM
EDNRB_PIG P35463 Endothelin Receptor ET-B, Pig 184 0.29 Binding ≤ 10μM
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 9.22 0.34 Functional ≤ 10μM
EDNRB_RAT P21451 Endothelin Receptor ET-B, Rat 9.22 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% )