UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(2,3-dihydro-1H-indol-1-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-ethanone 1-(2,3-dihydro-1H-indol-1-yl)-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-3-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 58 0.33 Binding ≤ 10μM
DHI2-2-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 8900 0.23 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) 5.00 12.68 -11.86 0 5 0 59 424.529 5 ↓

Analogs

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Popular Name: acetoxolone acetoxolone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB2-2-E Estradiol 17-beta-dehydrogenase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3780 0.21 Binding ≤ 10μM
DHI1-2-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 800 0.23 Binding ≤ 10μM
DHI2-1-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 750 0.23 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) 6.33 15.57 -67.71 0 5 -1 84 511.723 3 ↓
Lo Low (pH 4.5-6) 6.33 13.6 -17.98 1 5 0 81 512.731 3 ↓

Analogs

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Popular Name: 4-(3-acetoxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phena 4-(3-acetoxy-4,4,10,13,14-pentam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-2-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 410 0.26 Binding ≤ 10μM
DHI2-1-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3950 0.22 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2090 0.23 Functional ≤ 10μM
Z80936-2-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other Other 2090 0.23 Functional ≤ 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) 4.45 4.91 -53.26 0 6 -1 100 485.641 6 ↓

Analogs

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Popular Name: Enoxolone Enoxolone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-2-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.34 Binding ≤ 10μM
DHI2-1-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 257 0.27 Binding ≤ 10μM
KPCL-1-E Protein Kinase C Eta (cluster #1 Of 4), Eukaryotic Eukaryotes 250 0.27 Binding ≤ 10μM
PTN11-2-E Protein-tyrosine Phosphatase 2C (cluster #2 Of 3), Eukaryotic Eukaryotes 9600 0.21 Binding ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 1300 0.24 Functional ≤ 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) 5.62 11.48 -62.34 1 4 -1 77 469.686 1 ↓
Ref Reference (pH 7) 5.62 11.49 -61.44 1 4 -1 77 469.686 1 ↓
Lo Low (pH 4.5-6) 5.62 9.52 -14.08 2 4 0 75 470.694 1 ↓

Analogs

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Popular Name: [4-[[(4-chlorophenyl)thio]methyl]phenyl]-(4-methylpiperidino)methanone [4-[[(4-chlorophenyl)thio]methyl…

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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 235 0.39 Binding ≤ 10μM
DHI2-2-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 235 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

Analogs

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Popular Name: (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8 (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-2-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 172 0.28 Binding ≤ 10μM
DHI2-1-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6040 0.21 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) 5.13 12.05 -96.16 3 4 0 85 469.71 1 ↓
Lo Low (pH 4.5-6) 5.13 10.09 -53.35 4 4 1 82 470.718 1 ↓

Analogs

6232716
6232716
6232720
6232720
6232752
6232752
6232755
6232755
13372351
13372351

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Popular Name: 3-oxoglycyrrhetinate 3-oxoglycyrrhetinate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-2-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 619 0.26 Binding ≤ 10μM
DHI2-1-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 329 0.27 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) 5.44 13.85 -62.89 0 4 -1 74 467.67 1 ↓
Lo Low (pH 4.5-6) 5.44 11.89 -15.6 1 4 0 71 468.678 1 ↓

Parameters Provided:

annotation.name = DHI2_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'DHI2\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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