UCSF

ZINC25992209

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2009 39 Yes

Popular Name: (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(diisopentylamino)-2-oxo-ethyl]-2-(4-methoxyphenyl)pyrrolid (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) 6.07 14.94 -49.6 1 8 0 93 538.685 12 ↓
Hi High (pH 8-9.5) 6.07 13.39 -53.57 0 8 -1 91 537.677 12 ↓

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 0 0.00 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 0.43 0.34 Binding ≤ 1μM
EDNRB_PIG P35463 Endothelin Receptor ET-B, Pig 41 0.27 Binding ≤ 1μM
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 0.43 0.34 Binding ≤ 10μM
EDNRB_PIG P35463 Endothelin Receptor ET-B, Pig 41 0.27 Binding ≤ 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% )