UCSF

ZINC05481517

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2006 22 Yes

Popular Name: 2,6-di(tert-butyl)-4-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenol 2,6-di(tert-butyl)-4-[5-(methyls…

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CAS Number: 130116-26-6

Other Names:

MFCD01871581

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) 6.22 8.24 -6.97 1 3 0 46 336.526 4 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 123 - 125 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 410 0.41 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 1200 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 180 0.43 Binding ≤ 1μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 410 0.41 Binding ≤ 1μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 9 0.51 Binding ≤ 1μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 410 0.41 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 150 0.43 Binding ≤ 1μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 410 0.41 Binding ≤ 10μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 180 0.43 Binding ≤ 10μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 9 0.51 Binding ≤ 10μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 410 0.41 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 150 0.43 Binding ≤ 10μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 1200 0.38 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% )

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