UCSF

ZINC26143524

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2009 43 No

Popular Name: entan entan

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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) 2.82 3.5 -95.8 2 15 -1 202 604.629 12 ↓
Lo Low (pH 4.5-6) 2.82 3.66 -50.58 3 15 0 203 605.637 12 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP1060749A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 23 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 23 0.25 Binding ≤ 1μM
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 23 0.25 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.