UCSF

ZINC01493320

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2005 23 No

Popular Name: 2,4-Thiazolidinedione, 5-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-; 5-((3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-2,4-thiazolidinedione; CI 987; LS-151295 2,4-Thiazolidinedione, 5-((3,5-b…

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Other Names:

MFCD07097436

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) 4.53 0.13 -6.94 2 4 0 70 333.453 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 1400 0.36 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 350 0.39 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 60 0.44 Binding ≤ 10μM
Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 350 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 350 0.39 Binding ≤ 1μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 60 0.44 Binding ≤ 1μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 350 0.39 Binding ≤ 1μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 1400 0.36 Binding ≤ 10μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 9300 0.31 Binding ≤ 10μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 350 0.39 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 4700 0.32 Binding ≤ 10μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 60 0.44 Binding ≤ 10μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 350 0.39 Binding ≤ 10μM
Z80419 Z80419 RBL-1 (Basophilic Leukemia Cells) 1400 0.36 Functional ≤ 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% )