UCSF

ZINC27315535

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)-1-[2-(dibutylamino)-2-oxo-ethyl]-4-(2,3-dihydrobenzofuran-5-yl)-2-(4-ethyl-3-fluoro-pheny (2R,3R,4S)-1-[2-(dibutylamino)-2…

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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) 6.73 17.28 -48.33 1 6 0 74 524.677 12 ↓
Hi High (pH 8-9.5) 6.73 15.76 -54.41 0 6 -1 73 523.669 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 1 0.33 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3050 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 0.76 0.34 Binding ≤ 1μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 0.76 0.34 Binding ≤ 10μM
EDNRB_HUMAN P24530 Endothelin Receptor ET-B, Human 3050 0.20 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% )