UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-chlorophenyl)-1-methylsulfonyl-3-(2-thienyl)-4,5-dihydropyrazole 5-(4-chlorophenyl)-1-methylsulfo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.51 -3.54 -11.84 0 4 0 49 340.857 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-chlorophenyl)-1-methylsulfonyl-3-(2-thienyl)-4,5-dihydropyrazole 5-(4-chlorophenyl)-1-methylsulfo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.51 -3.1 -14.37 0 4 0 49 340.857 3 ↓

Analogs

13013655
13013655
35945652
35945652
35945653
35945653
1306055
1306055
1306056
1306056

Draw Identity 99% 90% 80% 70%

Popular Name: 2-diethylamino-1-[(5R)-5-(4-fluorophenyl)-3-(2-thienyl)-4,5-dihydropyrazol-1-yl]ethanone 2-diethylamino-1-[(5R)-5-(4-fluo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.73 11.41 -32.86 1 4 1 37 360.478 6 ↓

Analogs

35945652
35945652
35945653
35945653
1306055
1306055
1306056
1306056

Draw Identity 99% 90% 80% 70%

Popular Name: 2-diethylamino-1-[(5S)-5-(4-fluorophenyl)-3-(2-thienyl)-4,5-dihydropyrazol-1-yl]ethanone 2-diethylamino-1-[(5S)-5-(4-fluo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.73 11.1 -32.67 1 4 1 37 360.478 6 ↓

Analogs

13014059
13014059

Draw Identity 99% 90% 80% 70%

Popular Name: 2-diethylamino-1-[(5R)-5-(p-tolyl)-3-(2-thienyl)-4,5-dihydropyrazol-1-yl]ethanone 2-diethylamino-1-[(5R)-5-(p-toly…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.01 11.73 -30.75 1 4 1 37 356.515 6 ↓

Analogs

13014057
13014057

Draw Identity 99% 90% 80% 70%

Popular Name: 2-diethylamino-1-[(5S)-5-(p-tolyl)-3-(2-thienyl)-4,5-dihydropyrazol-1-yl]ethanone 2-diethylamino-1-[(5S)-5-(p-toly…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.01 11.72 -30.75 1 4 1 37 356.515 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-1-[(5R)-5-phenyl-3-(2-thienyl)-4,5-dihydropyrazol-1-yl]propan-1-one 2,2-dimethyl-1-[(5R)-5-phenyl-3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.49 10.57 -8.17 0 3 0 33 312.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-1-[(5S)-5-phenyl-3-(2-thienyl)-4,5-dihydropyrazol-1-yl]propan-1-one 2,2-dimethyl-1-[(5S)-5-phenyl-3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.49 10.57 -8.15 0 3 0 33 312.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(4-chlorophenyl)-3-(2-thienyl)-4,5-dihydropyrazole-1-carbothioamide (5R)-5-(4-chlorophenyl)-3-(2-thi…

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 41 0.52 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 41 0.52 Binding ≤ 1μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 6 0.58 Binding ≤ 1μM
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 41 0.52 Binding ≤ 10μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 6 0.58 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) 3.96 8.83 -10.35 2 3 0 42 321.858 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(4-chlorophenyl)-3-(2-thienyl)-4,5-dihydropyrazole-1-carbothioamide (5S)-5-(4-chlorophenyl)-3-(2-thi…

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 41 0.52 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 41 0.52 Binding ≤ 1μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 6 0.58 Binding ≤ 1μM
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 41 0.52 Binding ≤ 10μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 6 0.58 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) 3.96 8.83 -10.37 2 3 0 42 321.858 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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 50 0.51 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 10 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 50 0.51 Binding ≤ 1μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 10 0.56 Binding ≤ 1μM
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 50 0.51 Binding ≤ 10μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 10 0.56 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) 3.73 8.99 -10.65 2 3 0 42 301.44 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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 50 0.51 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 10 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 50 0.51 Binding ≤ 1μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 10 0.56 Binding ≤ 1μM
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 50 0.51 Binding ≤ 10μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 10 0.56 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) 3.73 8.99 -10.66 2 3 0 42 301.44 3 ↓

Parameters Provided:

ring.id = 4447
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 = 4447 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4447&filter.purchasability=annotated

Embed Link to Results