UCSF

ZINC01679105

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 25 No

Popular Name: 2,6-bis[[(E)-4-keto-4-oxido-but-2-enoyl]amino]benzoate 2,6-bis[[(E)-4-keto-4-oxido-but-…

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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) -0.70 2.89 -161.25 2 10 -3 179 345.243 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LPAR2-4-E Lysophosphatidic Acid Receptor Edg-4 (cluster #4 Of 4), Eukaryotic Eukaryotes 355 0.36 Functional ≤ 10μM
LPAR3-3-E Lysophosphatidic Acid Receptor Edg-7 (cluster #3 Of 3), Eukaryotic Eukaryotes 30 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LPAR2_HUMAN Q9HBW0 Lysophosphatidic Acid Receptor Edg-4, Human 355 0.36 Functional ≤ 10μM
LPAR3_HUMAN Q9UBY5 Lysophosphatidic Acid Receptor Edg-7, Human 30 0.42 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.