UCSF

ZINC13648514

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 32 No

Popular Name: Ki16425 Ki16425

Find On: PubMed — Wikipedia — Google

CAS Numbers: 355025-24-0 , [355025-24-0]

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) 4.80 13.28 -48.01 1 7 -1 104 473.958 10 ↓
Hi High (pH 8-9.5) -4.82 -2.1 -40.24 5 8 1 122 272.281 3 ↓

Vendor Notes

Note Type Comments Provided By
Target LPA Receptor Selleck Chemicals

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 425 0.28 Binding ≤ 10μM
LPAR2-1-E Lysophosphatidic Acid Receptor Edg-4 (cluster #1 Of 2), Eukaryotic Eukaryotes 1740 0.25 Binding ≤ 10μM
LPAR3-1-E Lysophosphatidic Acid Receptor Edg-7 (cluster #1 Of 2), Eukaryotic Eukaryotes 1740 0.25 Binding ≤ 10μM
LPAR1-1-E Lysophosphatidic Acid Receptor Edg-2 (cluster #1 Of 4), Eukaryotic Eukaryotes 762 0.27 Functional ≤ 10μM
LPAR2-3-E Lysophosphatidic Acid Receptor Edg-4 (cluster #3 Of 4), Eukaryotic Eukaryotes 3384 0.24 Functional ≤ 10μM
LPAR3-3-E Lysophosphatidic Acid Receptor Edg-7 (cluster #3 Of 3), Eukaryotic Eukaryotes 3384 0.24 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 3384 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LPAR1_HUMAN Q92633 Lysophosphatidic Acid Receptor Edg-2, Human 425 0.28 Binding ≤ 1μM
LPAR3_HUMAN Q9UBY5 Lysophosphatidic Acid Receptor Edg-7, Human 148 0.30 Binding ≤ 1μM
LPAR1_HUMAN Q92633 Lysophosphatidic Acid Receptor Edg-2, Human 1740 0.25 Binding ≤ 10μM
LPAR2_HUMAN Q9HBW0 Lysophosphatidic Acid Receptor Edg-4, Human 1740 0.25 Binding ≤ 10μM
LPAR3_HUMAN Q9UBY5 Lysophosphatidic Acid Receptor Edg-7, Human 148 0.30 Binding ≤ 10μM
LPAR1_HUMAN Q92633 Lysophosphatidic Acid Receptor Edg-2, Human 3384 0.24 Functional ≤ 10μM
LPAR1_RAT P61794 Lysophosphatidic Acid Receptor Edg-2, Rat 160 0.30 Functional ≤ 10μM
LPAR2_HUMAN Q9HBW0 Lysophosphatidic Acid Receptor Edg-4, Human 3384 0.24 Functional ≤ 10μM
LPAR3_HUMAN Q9UBY5 Lysophosphatidic Acid Receptor Edg-7, Human 301 0.29 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 3384 0.24 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% )

No pre-computed analogs available. Try a structural similarity search.