UCSF

ZINC03960638

Substance Information

In ZINC since Heavy atoms Benign functionality
January 5th, 2006 31 Yes

CAS Number: 209268-36-0

Other Names:

LS-74396

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) 5.36 -1.8 -61.15 2 5 -1 89 440.585 8

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
TA2R-2-E Thromboxane A2 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 96 0.32 Binding ≤ 10μM
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 0.4 0.42 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 96 0.32 Binding ≤ 1μM
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 0.4 0.42 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 96 0.32 Binding ≤ 10μM
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 1 0.41 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (12/13) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
Prostanoid ligand receptors
Thromboxane signalling through TP receptor

Analogs ( Draw Identity 99% 90% 80% 70% )