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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[4-[(2S)-4-[2,2-difluoro-2-(4-pyridyl)ethyl]-2-methyl-piperazin-1-yl]sulfonylphenyl]-1,1,1-tr (2S)-2-[4-[(2S)-4-[2,2-difluoro-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 33 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 0.9 0.38 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 0.9 0.38 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) 3.12 4.66 -12.65 1 6 0 74 493.498 7 ↓

Analogs

40823021
40823021

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Popular Name: (2S)-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-2-methyl-4-[2-(4-pyridyl)ethyl]piperazine (2S)-1-[4-(1,1-difluoroethyl)phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 86 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 30 0.38 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 30 0.38 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) 2.97 6.84 -11.65 0 5 0 54 409.502 6 ↓
Mid Mid (pH 6-8) 2.97 7.29 -41.28 1 5 1 55 410.51 6 ↓
Lo Low (pH 4.5-6) 2.97 9.53 -109.76 2 5 2 56 411.518 6 ↓

Analogs

40949382
40949382

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Popular Name: (2S)-1-[4-[(1R)-1-fluoroethyl]phenyl]sulfonyl-2-methyl-4-[2-(4-pyridyl)ethyl]piperazine (2S)-1-[4-[(1R)-1-fluoroethyl]ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 16 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 138 0.36 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 138 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) 2.62 6.76 -11.93 0 5 0 54 391.512 6 ↓
Mid Mid (pH 6-8) 2.62 7.22 -41.13 1 5 1 55 392.52 6 ↓
Lo Low (pH 4.5-6) 2.62 9.46 -108.23 2 5 2 56 393.528 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(2S)-2-methyl-4-[2-(4-pyridyl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanol (1R)-1-[4-[(2S)-2-methyl-4-[2-(4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 70 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 12 0.41 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 12 0.41 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) 1.55 3.56 -12.5 1 6 0 74 389.521 6 ↓
Mid Mid (pH 6-8) 1.55 3.92 -41.86 2 6 1 75 390.529 6 ↓
Lo Low (pH 4.5-6) 1.55 6.26 -108.37 3 6 2 76 391.537 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-4-[2-(4-pyridyl)ethyl]-1-[4-[(1S)-1,2,2,2-tetrafluoro-1-methyl-ethyl]phenyl]sulfonyl-p (2S)-2-methyl-4-[2-(4-pyridyl)et…

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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) 3.61 7.51 -12.28 0 5 0 54 459.509 7 ↓
Mid Mid (pH 6-8) 3.61 7.97 -41.8 1 5 1 55 460.517 7 ↓
Lo Low (pH 4.5-6) 3.61 10.21 -109.79 2 5 2 56 461.525 7 ↓

Analogs

40914753
40914753

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Popular Name: (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-[2-(4-pyridyl)ethyl]piperazin-1-yl]sulfonylphenyl]propan- (2S)-1,1,1-trifluoro-2-[4-[(2S)-…

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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) 2.68 4.44 -12.76 1 6 0 74 457.518 7 ↓
Mid Mid (pH 6-8) 2.68 4.9 -42.19 2 6 1 75 458.526 7 ↓
Lo Low (pH 4.5-6) 2.68 7.14 -109.8 3 6 2 76 459.534 7 ↓

Analogs

40898000
40898000

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Popular Name: (2S)-1-[4-(1-fluoro-1-methyl-ethyl)phenyl]sulfonyl-2-methyl-4-[2-(4-pyridyl)ethyl]piperazine (2S)-1-[4-(1-fluoro-1-methyl-eth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 36 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 36 0.37 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 36 0.37 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) 3.06 7.26 -11.34 0 5 0 54 405.539 6 ↓
Mid Mid (pH 6-8) 3.06 7.72 -40.49 1 5 1 55 406.547 6 ↓
Lo Low (pH 4.5-6) 3.06 9.95 -106.76 2 5 2 56 407.555 6 ↓

Analogs

40901523
40901523

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Popular Name: 2-[4-[(2S)-2-methyl-4-[2-(4-pyridyl)ethyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol 2-[4-[(2S)-2-methyl-4-[2-(4-pyri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 69 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 5 0.42 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 5 0.42 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) 2.13 4.01 -11.72 1 6 0 74 403.548 6 ↓
Mid Mid (pH 6-8) 2.13 4.46 -41.02 2 6 1 75 404.556 6 ↓
Lo Low (pH 4.5-6) 2.13 6.81 -107.09 3 6 2 76 405.564 6 ↓

Analogs

40898467
40898467

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Popular Name: (2S)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[2-(4-pyridyl)ethyl]piperazine (2S)-1-(4-tert-butylphenyl)sulfo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 61 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 5.3 0.41 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 5.3 0.41 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) 3.69 7.63 -10.4 0 5 0 54 401.576 6 ↓
Mid Mid (pH 6-8) 3.69 8.08 -39.53 1 5 1 55 402.584 6 ↓
Lo Low (pH 4.5-6) 3.69 10.32 -105.48 2 5 2 56 403.592 6 ↓

Parameters Provided:

ring.id = 168526
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 = 168526 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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