UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13014036
13014036
32936374
32936374
32936376
32936376

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Popular Name: 3-chloro-1-[(5R)-5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazol-1-yl]propan-1-one 3-chloro-1-[(5R)-5-(2-furyl)-3-(…

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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) 3.47 9.32 -9.31 0 4 0 46 316.788 4 ↓

Analogs

32936374
32936374
32936376
32936376
13014033
13014033

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Popular Name: 3-chloro-1-[(5S)-5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazol-1-yl]propan-1-one 3-chloro-1-[(5S)-5-(2-furyl)-3-(…

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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) 3.47 9.32 -9.39 0 4 0 46 316.788 4 ↓

Analogs

38247515
38247515
38247516
38247516

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Popular Name: (5R)-5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazole-1-carbothioamide (5R)-5-(2-furyl)-3-(p-tolyl)-4,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-3-E Monoamine Oxidase A (cluster #3 Of 8), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
AOFB-3-E Monoamine Oxidase B (cluster #3 Of 8), Eukaryotic Eukaryotes 170 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 4 0.59 Binding ≤ 1μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 170 0.47 Binding ≤ 1μM
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 4 0.59 Binding ≤ 10μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 170 0.47 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) 3.09 7.94 -12.82 2 4 0 55 285.372 3 ↓

Analogs

38247515
38247515
38247516
38247516

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(2-furyl)-3-(p-tolyl)-4,5-dihydropyrazole-1-carbothioamide (5S)-5-(2-furyl)-3-(p-tolyl)-4,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-3-E Monoamine Oxidase A (cluster #3 Of 8), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
AOFB-3-E Monoamine Oxidase B (cluster #3 Of 8), Eukaryotic Eukaryotes 170 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 4 0.59 Binding ≤ 1μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 170 0.47 Binding ≤ 1μM
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 4 0.59 Binding ≤ 10μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 170 0.47 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) 3.09 7.94 -12.79 2 4 0 55 285.372 3 ↓

Analogs

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Popular Name: (5R)-3-(4-fluorophenyl)-5-(2-furyl)-4,5-dihydropyrazole-1-carbothioamide (5R)-3-(4-fluorophenyl)-5-(2-fur…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-3-E Monoamine Oxidase A (cluster #3 Of 8), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
AOFB-3-E Monoamine Oxidase B (cluster #3 Of 8), Eukaryotic Eukaryotes 370 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 8 0.57 Binding ≤ 1μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 370 0.45 Binding ≤ 1μM
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 8 0.57 Binding ≤ 10μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 370 0.45 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) 2.80 7.33 -13.81 2 4 0 55 289.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-(4-fluorophenyl)-5-(2-furyl)-4,5-dihydropyrazole-1-carbothioamide (5S)-3-(4-fluorophenyl)-5-(2-fur…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-3-E Monoamine Oxidase A (cluster #3 Of 8), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
AOFB-3-E Monoamine Oxidase B (cluster #3 Of 8), Eukaryotic Eukaryotes 370 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 8 0.57 Binding ≤ 1μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 370 0.45 Binding ≤ 1μM
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 8 0.57 Binding ≤ 10μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 370 0.45 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) 2.80 7.33 -13.63 2 4 0 55 289.335 3 ↓

Analogs

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Popular Name: 5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide 5-(2-furyl)-3-(4-methoxyphenyl)-…

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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) 2.69 6.57 -13.9 2 5 0 64 301.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-furyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide 5-(2-furyl)-3-(4-methoxyphenyl)-…

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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) 2.69 6.57 -13.91 2 5 0 64 301.371 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.86 8.94 -15.62 0 7 0 75 383.448 8 ↓
Mid Mid (pH 6-8) 2.86 11.11 -40.76 1 7 1 77 384.456 8 ↓

Parameters Provided:

ring.id = 113880
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 = 113880 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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