UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[3-(difluoromethyl)-5-[4-(2-furyl)phenyl]pyrazol-1-yl]-5-methylsulfonyl-pyridine 2-[3-(difluoromethyl)-5-[4-(2-fu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8SPQ9-2-E Cyclooxygenase-2 (cluster #2 Of 2), Eukaryotic Eukaryotes 130 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 130 0.33 Binding ≤ 1μM
Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 130 0.33 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) 4.05 8.75 -18.43 0 6 0 78 415.421 5 ↓

Analogs

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Popular Name: 2-[5-[4-(2-furyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonyl-pyridine 2-[5-[4-(2-furyl)phenyl]-3-(trif…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8SPQ9-2-E Cyclooxygenase-2 (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 20 0.36 Binding ≤ 1μM
Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 20 0.36 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) 4.41 8.87 -16.7 0 6 0 78 433.411 5 ↓

Analogs

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Popular Name: 2-(2-furyl)-5-[2-(5-methylsulfonyl-2-pyridyl)-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile 2-(2-furyl)-5-[2-(5-methylsulfon…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8HZR1-1-E Cyclooxygenase-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.25 Binding ≤ 10μM
Q8SPQ9-2-E Cyclooxygenase-2 (cluster #2 Of 2), Eukaryotic Eukaryotes 13 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 13 0.35 Binding ≤ 1μM
Q8HZR1_CANFA Q8HZR1 Cyclooxygenase-1, Canine 2000 0.25 Binding ≤ 10μM
Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 13 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) 4.09 9.23 -20.06 0 7 0 102 458.421 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-furyl)-5-[2-(5-methylsulfonyl-2-pyridyl)-5-(trifluoromethyl)pyrazol-3-yl]benzamide 2-(2-furyl)-5-[2-(5-methylsulfon…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8HZR1-1-E Cyclooxygenase-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.24 Binding ≤ 10μM
Q8SPQ9-2-E Cyclooxygenase-2 (cluster #2 Of 2), Eukaryotic Eukaryotes 410 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 410 0.27 Binding ≤ 1μM
Q8HZR1_CANFA Q8HZR1 Cyclooxygenase-1, Canine 2000 0.24 Binding ≤ 10μM
Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 410 0.27 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) 3.16 6.92 -22.35 2 8 0 121 476.436 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(difluoromethyl)-5-[3-fluoro-4-(2-furyl)phenyl]pyrazol-1-yl]-5-methylsulfonyl-pyridine 2-[3-(difluoromethyl)-5-[3-fluor…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8HZR1-1-E Cyclooxygenase-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.25 Binding ≤ 10μM
Q8SPQ9-2-E Cyclooxygenase-2 (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 60 0.34 Binding ≤ 1μM
Q8HZR1_CANFA Q8HZR1 Cyclooxygenase-1, Canine 5000 0.25 Binding ≤ 10μM
Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 60 0.34 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) 4.14 8.85 -18.27 0 6 0 78 433.411 5 ↓

Parameters Provided:

ring.id = 93618
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 = 93618 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=93618&filter.purchasability=annotated

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