UCSF

ZINC08860530

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 30th, 2007 29 No

Popular Name: PA(18:1(9Z)/0:0) PA(18:1(9Z)/0:0)

Find On: PubMed — Wikipedia — Google

CAS Number: 65528-98-5

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) 5.95 11.88 -133.15 1 7 -2 119 434.51 21 ↓
Mid Mid (pH 6-8) 5.95 10.72 -45.25 2 7 -1 116 435.518 21 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ENPP2-2-E Autotaxin (cluster #2 Of 2), Eukaryotic Eukaryotes 442 0.31 Binding ≤ 10μM
LPAR1-2-E Lysophosphatidic Acid Receptor Edg-2 (cluster #2 Of 4), Eukaryotic Eukaryotes 31 0.36 Functional ≤ 10μM
LPAR2-1-E Lysophosphatidic Acid Receptor Edg-4 (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.39 Functional ≤ 10μM
LPAR3-1-E Lysophosphatidic Acid Receptor Edg-7 (cluster #1 Of 3), Eukaryotic Eukaryotes 263 0.32 Functional ≤ 10μM
LPAR5-1-E Lysophosphatidic Acid Receptor 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ENPP2_HUMAN Q13822 Autotaxin, Human 442 0.31 Binding ≤ 1μM
ENPP2_HUMAN Q13822 Autotaxin, Human 442 0.31 Binding ≤ 10μM
LPAR5_HUMAN Q9H1C0 Lysophosphatidic Acid Receptor 5, Human 12 0.38 Functional ≤ 10μM
LPAR1_HUMAN Q92633 Lysophosphatidic Acid Receptor Edg-2, Human 17 0.38 Functional ≤ 10μM
LPAR2_HUMAN Q9HBW0 Lysophosphatidic Acid Receptor Edg-4, Human 6.8 0.39 Functional ≤ 10μM
LPAR3_HUMAN Q9UBY5 Lysophosphatidic Acid Receptor Edg-7, Human 120 0.33 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% )