UCSF

ZINC01210352

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 10th, 2004 30 No

Popular Name: 1,3-diketo-2-[3-(4-nitrophenoxy)phenyl]isoindoline-5-carboxylate 1,3-diketo-2-[3-(4-nitrophenoxy)…

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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) 4.59 2.17 -46.27 0 9 -1 134 403.326 5 ↓

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 48 0.34 Binding ≤ 10μM
LPAR3-1-E Lysophosphatidic Acid Receptor Edg-7 (cluster #1 Of 2), Eukaryotic Eukaryotes 230 0.31 Binding ≤ 10μM
LPAR5-1-E Lysophosphatidic Acid Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 292 0.30 Binding ≤ 10μM
LPAR1-1-E Lysophosphatidic Acid Receptor Edg-2 (cluster #1 Of 4), Eukaryotic Eukaryotes 94 0.33 Functional ≤ 10μM
LPAR3-3-E Lysophosphatidic Acid Receptor Edg-7 (cluster #3 Of 3), Eukaryotic Eukaryotes 752 0.29 Functional ≤ 10μM
LPAR5-2-E Lysophosphatidic Acid Receptor 5 (cluster #2 Of 2), Eukaryotic Eukaryotes 463 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LPAR5_HUMAN Q9H1C0 Lysophosphatidic Acid Receptor 5, Human 292 0.30 Binding ≤ 1μM
LPAR1_HUMAN Q92633 Lysophosphatidic Acid Receptor Edg-2, Human 48 0.34 Binding ≤ 1μM
LPAR3_HUMAN Q9UBY5 Lysophosphatidic Acid Receptor Edg-7, Human 230 0.31 Binding ≤ 1μM
LPAR5_HUMAN Q9H1C0 Lysophosphatidic Acid Receptor 5, Human 292 0.30 Binding ≤ 10μM
LPAR1_HUMAN Q92633 Lysophosphatidic Acid Receptor Edg-2, Human 48 0.34 Binding ≤ 10μM
LPAR3_HUMAN Q9UBY5 Lysophosphatidic Acid Receptor Edg-7, Human 230 0.31 Binding ≤ 10μM
LPAR5_HUMAN Q9H1C0 Lysophosphatidic Acid Receptor 5, Human 463 0.30 Functional ≤ 10μM
LPAR1_HUMAN Q92633 Lysophosphatidic Acid Receptor Edg-2, Human 94 0.33 Functional ≤ 10μM
LPAR3_HUMAN Q9UBY5 Lysophosphatidic Acid Receptor Edg-7, Human 752 0.29 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.