UCSF

ZINC13470222

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 28 Yes

Popular Name: LS-74628 LS-74628

Find On: PubMed — Wikipedia — Google

CAS Number: 51705-19-2

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) 2.29 4.36 -54.67 3 6 -1 110 389.468 11 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4105792; US4159343; US4256745 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PF2R-1-E Prostaglandin F2-alpha Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.43 Binding ≤ 10μM
PE2R1-2-E Prostanoid EP1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 38 0.37 Functional ≤ 10μM
PE2R3-2-E Prostanoid EP3 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 186 0.34 Functional ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 510 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PF2R_HUMAN P43088 Prostanoid FP Receptor, Human 2 0.43 Binding ≤ 1μM
PF2R_HUMAN P43088 Prostanoid FP Receptor, Human 2 0.43 Binding ≤ 10μM
PE2R1_HUMAN P34995 Prostanoid EP1 Receptor, Human 38 0.37 Functional ≤ 10μM
PE2R3_HUMAN P43115 Prostanoid EP3 Receptor, Human 186 0.34 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 510 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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