UCSF

ZINC27316907

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 38 Yes

Popular Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-(4-propylphenyl)pyrrolidine-3 (2R,3R,4S)-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) 6.89 16.8 -49.87 1 7 0 83 522.686 13 ↓
Hi High (pH 8-9.5) 6.89 15.28 -55.13 0 7 -1 82 521.678 13 ↓

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 1 0.33 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1130 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 1.06 0.33 Binding ≤ 1μM
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 1.06 0.33 Binding ≤ 10μM
EDNRB_HUMAN P24530 Endothelin Receptor ET-B, Human 1130 0.22 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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