UCSF

ZINC00005864

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 23 Yes

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) 3.66 5.86 -51.83 0 5 -1 74 327.385 4
Lo Low (pH 4.5-6) 3.66 5.9 -16.21 1 5 0 72 328.393 4

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 90 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 90 0.43 Binding ≤ 1μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 8.3 0.49 Binding ≤ 1μM
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 90 0.43 Binding ≤ 10μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 8.3 0.49 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% )