UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(3S)-3,5-bis(2-thienyl)-3,4-dihydropyrazol-2-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone 1-[(3S)-3,5-bis(2-thienyl)-3,4-d…

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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) 2.96 7.69 -32.95 2 5 1 57 378.543 8 ↓
Hi High (pH 8-9.5) 2.96 5.63 -9.38 1 5 0 56 377.535 8 ↓

Analogs

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Popular Name: 1-[(3R)-3,5-bis(2-thienyl)-3,4-dihydropyrazol-2-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone 1-[(3R)-3,5-bis(2-thienyl)-3,4-d…

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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) 2.96 7.69 -33.28 2 5 1 57 378.543 8 ↓
Hi High (pH 8-9.5) 2.96 5.63 -9.76 1 5 0 56 377.535 8 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.07 9.45 -15.22 0 5 0 59 380.516 7 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.07 9.44 -15.2 0 5 0 59 380.516 7 ↓

Analogs

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Popular Name: [2-[(5R)-3,5-bis(2-thienyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethyl] [2-[(5R)-3,5-bis(2-thienyl)-4,5-…

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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) 4.22 10.58 -11.24 0 5 0 59 374.487 6 ↓

Analogs

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Popular Name: [2-[(5S)-3,5-bis(2-thienyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethyl] [2-[(5S)-3,5-bis(2-thienyl)-4,5-…

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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) 4.22 10.99 -12.13 0 5 0 59 374.487 6 ↓

Analogs

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Popular Name: 3,5-Di(thiophen-2-yl)-4,5-dihydro-1h-pyrazole-1-carbothioamide 3,5-Di(thiophen-2-yl)-4,5-dihydr…

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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 27 0.59 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 50 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 27 0.59 Binding ≤ 1μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 50 0.57 Binding ≤ 1μM
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 27 0.59 Binding ≤ 10μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 50 0.57 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) 3.18 7.37 -10.97 2 3 0 42 293.442 3 ↓

Analogs

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Popular Name: 3,5-Di(thiophen-2-yl)-4,5-dihydro-1h-pyrazole-1-carbothioamide 3,5-Di(thiophen-2-yl)-4,5-dihydr…

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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 27 0.59 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 50 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 27 0.59 Binding ≤ 1μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 50 0.57 Binding ≤ 1μM
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 27 0.59 Binding ≤ 10μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 50 0.57 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) 3.18 7.37 -10.99 2 3 0 42 293.442 3 ↓

Analogs

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Popular Name: 2-[[2-[(3S)-3,5-bis(2-thienyl)-3,4-dihydropyrazol-2-yl]-2-oxo-ethyl]-ethyl-amino]-N-tert-butyl-aceta 2-[[2-[(3S)-3,5-bis(2-thienyl)-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) 3.88 10.01 -33.55 2 6 1 66 433.623 8 ↓
Mid Mid (pH 6-8) 3.88 8.01 -12.71 1 6 0 65 432.615 8 ↓

Analogs

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Popular Name: 2-[[2-[(3R)-3,5-bis(2-thienyl)-3,4-dihydropyrazol-2-yl]-2-oxo-ethyl]-ethyl-amino]-N-tert-butyl-aceta 2-[[2-[(3R)-3,5-bis(2-thienyl)-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) 3.88 10.01 -34.67 2 6 1 66 433.623 8 ↓
Mid Mid (pH 6-8) 3.88 8.01 -13.42 1 6 0 65 432.615 8 ↓

Parameters Provided:

ring.id = 36505
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 = 36505 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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