UCSF

ZINC00133969

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 17 No

Popular Name: 2-Phenylisoindole-1,3-dione 2-Phenylisoindole-1,3-dione

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CAS Numbers: 520-03-6 , [520-03-6]

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) 2.80 1.39 -10.09 0 3 0 39 223.231 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 204 - 207 Enamine Building Blocks
MP 208 - 210 Enamine Building Blocks
MP 208...210 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 1 0.74 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 1 0.74 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 1 0.74 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 1 0.74 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 1 0.74 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 1 0.74 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
Nicotinamide salvaging
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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