UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40872371
40872371

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Popular Name: 2-[(3S)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-methyl-quinazolin-4-one 2-[(3S)-3-(3-chlorophenyl)-5-phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 900 0.28 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 5800 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_RAT P21396 Monoamine Oxidase A, Rat 900 0.28 Binding ≤ 1μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 1020 0.28 Binding ≤ 10μM
AOFB_RAT P19643 Monoamine Oxidase B, Rat 5800 0.24 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) 5.35 15.76 -11.57 0 5 0 50 414.896 3 ↓

Analogs

40872370
40872370

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Popular Name: 2-[(3R)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-methyl-quinazolin-4-one 2-[(3R)-3-(3-chlorophenyl)-5-phe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 900 0.28 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 5800 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_RAT P21396 Monoamine Oxidase A, Rat 900 0.28 Binding ≤ 1μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 1020 0.28 Binding ≤ 10μM
AOFB_RAT P19643 Monoamine Oxidase B, Rat 5800 0.24 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) 5.35 15.83 -11.41 0 5 0 50 414.896 3 ↓

Parameters Provided:

ring.id = 519138
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 = 519138 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=519138&filter.purchasability=annotated

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