UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1544145
1544145

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Popular Name: 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-phenyl-thiazole 5-(4-fluorophenyl)-4-(4-methylsu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 540 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 540 0.31 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 540 0.31 Binding ≤ 10μM

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) 5.41 10.21 -13.4 0 3 0 47 409.507 4 ↓

Analogs

1544145
1544145

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)thiazole 2-(4-chlorophenyl)-4-(4-fluoroph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 50 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 50 0.35 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 50 0.35 Binding ≤ 10μM

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) 6.09 10.73 -12.93 0 3 0 47 443.952 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-thiazole 2-(2-chlorophenyl)-5-(4-methylsu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 10 0.40 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 10 0.40 Binding ≤ 10μM

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) 5.88 10.99 -15.99 0 3 0 47 425.962 4 ↓

Analogs

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Popular Name: 4-[2-(2-chlorophenyl)-4-(3-fluoro-4-methoxy-phenyl)thiazol-5-yl]benzenesulfonamide 4-[2-(2-chlorophenyl)-4-(3-fluor…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 2480 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 2480 0.25 Binding ≤ 10μM

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) 5.85 7.78 -16.65 2 5 0 82 474.966 5 ↓

Parameters Provided:

ring.id = 62077
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 62077 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=62077&filter.purchasability=annotated

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