UCSF

ZINC36178978

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 19 No

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) 5.50 10.15 -130.93 0 4 -2 72 292.356 14
Mid Mid (pH 6-8) 5.50 9 -41.65 1 4 -1 70 293.364 14

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LPAR1-1-E Lysophosphatidic Acid Receptor Edg-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1082 0.44 Binding ≤ 10μM
LPAR3-2-E Lysophosphatidic Acid Receptor Edg-7 (cluster #2 Of 2), Eukaryotic Eukaryotes 211 0.49 Binding ≤ 10μM
LPAR1-2-E Lysophosphatidic Acid Receptor Edg-2 (cluster #2 Of 4), Eukaryotic Eukaryotes 2300 0.42 Functional ≤ 10μM
LPAR3-1-E Lysophosphatidic Acid Receptor Edg-7 (cluster #1 Of 3), Eukaryotic Eukaryotes 422 0.47 Functional ≤ 10μM
Z50587-2-O Homo Sapiens (cluster #2 Of 9), Other Other 430 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LPAR3_HUMAN Q9UBY5 Lysophosphatidic Acid Receptor Edg-7, Human 211 0.49 Binding ≤ 1μM
LPAR1_HUMAN Q92633 Lysophosphatidic Acid Receptor Edg-2, Human 1082 0.44 Binding ≤ 10μM
LPAR3_HUMAN Q9UBY5 Lysophosphatidic Acid Receptor Edg-7, Human 211 0.49 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 420 0.47 Functional ≤ 10μM
LPAR1_HUMAN Q92633 Lysophosphatidic Acid Receptor Edg-2, Human 2300 0.42 Functional ≤ 10μM
LPAR3_HUMAN Q9UBY5 Lysophosphatidic Acid Receptor Edg-7, Human 422 0.47 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
Lysosphingolipid and LPA receptors

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