UCSF

ZINC28257410

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 25th, 2009 38 No

Popular Name: 3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-[(4-isopropylphenyl)sulfonylamino]-2-oxo-ethyl]-1-methyl-indole-6 3-[(1S)-1-(1,3-benzodioxol-5-yl)…

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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) 4.12 6 -60.97 2 9 -1 136 532.598 7 ↓
Lo Low (pH 4.5-6) 3.93 7.39 -23.16 3 9 0 130 533.606 7 ↓

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 22 0.28 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 34 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 2.3 0.32 Binding ≤ 1μM
EDNRB_HUMAN P24530 Endothelin Receptor ET-B, Human 34 0.28 Binding ≤ 1μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 2.3 0.32 Binding ≤ 10μM
EDNRB_HUMAN P24530 Endothelin Receptor ET-B, Human 1500 0.21 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.