UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

31998955
31998955
31998953
31998953
31998950
31998950

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Popular Name: N-cyclopropyl-4-ethoxy-5-methoxy-N-(4-methylcyclohexyl)-2-nitro-benzamide N-cyclopropyl-4-ethoxy-5-methoxy…

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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 10.99 -13.45 0 7 0 85 376.453 7 ↓

Analogs

40866068
40866068

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Popular Name: N-cyclopropyl-N-(4-hydroxy-4-isopropyl-cyclohexyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxy-1-methyl-ethyl] N-cyclopropyl-N-(4-hydroxy-4-iso…

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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 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 26 0.37 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 26 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) 3.44 6.69 -9.54 2 4 0 61 413.48 6 ↓

Analogs

40866068
40866068

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Popular Name: N-cyclopropyl-N-(4-hydroxy-4-methyl-cyclohexyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxy-1-methyl-ethyl]ben N-cyclopropyl-N-(4-hydroxy-4-met…

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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 97 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 26 0.39 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 26 0.39 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) 2.70 5.74 -10.82 2 4 0 61 385.426 5 ↓

Analogs

40950741
40950741

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Popular Name: N-[4-(2-cyano-2-methyl-propyl)cyclohexyl]-N-cyclopropyl-4-[(1R)-2,2,2-trifluoro-1-hydroxy-1-methyl-e N-[4-(2-cyano-2-methyl-propyl)cy…

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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 8 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 0.88 0.41 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 0.88 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) 4.66 10.14 -14.01 1 4 0 64 436.518 7 ↓

Analogs

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Popular Name: N-[4-(3-amino-3-oxo-propyl)cyclohexyl]-N-cyclopropyl-4-[(1R)-2,2,2-trifluoro-1-hydroxy-1-methyl-ethy N-[4-(3-amino-3-oxo-propyl)cyclo…

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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 77 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 109 0.32 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 109 0.32 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) 2.72 6.07 -16.77 3 5 0 84 426.479 8 ↓

Analogs

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Popular Name: 5-acetamido-N-cyclohexyl-N-cyclopropyl-2-fluoro-benzamide 5-acetamido-N-cyclohexyl-N-cyclo…

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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) 2.49 7.85 -12.5 1 4 0 49 318.392 4 ↓

Analogs

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Popular Name: N1-cyclohexyl-N1-cyclopropyl-terephthalamide N1-cyclohexyl-N1-cyclopropyl-ter…

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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) 1.99 5.45 -13.89 2 4 0 63 286.375 4 ↓

Analogs

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Popular Name: N-cyclohexyl-N-cyclopropyl-4-[(R)-methylsulfinyl]benzamide N-cyclohexyl-N-cyclopropyl-4-[(R…

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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) 2.01 7.26 -20.73 0 3 0 37 305.443 4 ↓

Analogs

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Popular Name: N-cyclohexyl-N-cyclopropyl-4-[(S)-methylsulfinyl]benzamide N-cyclohexyl-N-cyclopropyl-4-[(S…

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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) 2.01 7.26 -15.52 0 3 0 37 305.443 4 ↓

Analogs

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Popular Name: N-cyclohexyl-N-cyclopropyl-4-(methanesulfonamido)benzamide N-cyclohexyl-N-cyclopropyl-4-(me…

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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) 2.41 5.44 -47.57 0 5 -1 69 335.449 5 ↓
Lo Low (pH 4.5-6) 2.41 5.23 -16.64 1 5 0 66 336.457 5 ↓

Analogs

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Popular Name: N-cyclopropyl-N-(4-methylcyclohexyl)-3-ureido-benzamide N-cyclopropyl-N-(4-methylcyclohe…

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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) 2.06 5.5 -19.94 3 5 0 75 315.417 4 ↓

Parameters Provided:

ring.id = 16086
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 = 16086 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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