UCSF

ZINC13782405

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 18 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) 2.02 1.63 -53.91 0 5 -1 74 269.277 3
Lo Low (pH 4.5-6) 2.02 2.45 -13.31 1 5 0 72 270.285 3

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 4700 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 770 0.48 Binding ≤ 1μM
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 4700 0.41 Binding ≤ 10μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 770 0.48 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% )