UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (8S,9S,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cycl (8S,9S,13S,14S,17R)-17-[(4-tert-…

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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) 7.01 11.31 -4.85 2 2 0 40 418.621 3 ↓

Analogs

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Popular Name: (8S,9S,13S,14S,17R)-17-[(4-methoxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclope (8S,9S,13S,14S,17R)-17-[(4-metho…

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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) 5.36 8.29 -6.84 2 3 0 50 392.539 3 ↓

Analogs

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Popular Name: (8S,9S,13S,14S,17R)-17-[(4-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopent (8S,9S,13S,14S,17R)-17-[(4-butyl…

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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) 7.17 12.01 -4.79 2 2 0 40 418.621 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14R,17R)-17-[(4-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopent (8S,9S,13S,14R,17R)-17-[(4-butyl…

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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) 7.17 11.94 -4.84 2 2 0 40 418.621 5 ↓

Analogs

4392975
4392975

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Popular Name: (8R,9S,13S,14S,17R)-17-benzyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene- (8R,9S,13S,14S,17R)-17-benzyl-13…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
STS-1-E Steryl-sulfatase Precursor (cluster #1 Of 2), Eukaryotic Eukaryotes 325 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
STS_HUMAN P08842 Steryl-sulfatase Precursor, Human 220 0.35 Binding ≤ 1μM
STS_HUMAN P08842 Steryl-sulfatase Precursor, Human 220 0.35 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) 5.30 9.05 -5.44 2 2 0 40 362.513 2 ↓

Analogs

3940832
3940832
26379240
26379240
26379243
26379243
26379244
26379244
26384203
26384203

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Popular Name: 17-hydroxy-13-methyl-3-sulfamoyloxy-17-[(4-tert-butylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6 17-hydroxy-13-methyl-3-sulfamoyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
STS-1-E Steryl-sulfatase Precursor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
STS_HUMAN P08842 Steryl-sulfatase Precursor, Human 0.15 0.39 Binding ≤ 1μM
STS_HUMAN P08842 Steryl-sulfatase Precursor, Human 0.15 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) 6.31 -5.05 -12.22 3 5 0 89 497.701 5 ↓

Analogs

26379240
26379240
26379243
26379243
26379244
26379244
26384203
26384203
26384212
26384212

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Popular Name: 17-benzyl-17-hydroxy-13-methyl-3-sulfamoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenant 17-benzyl-17-hydroxy-13-methyl-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
STS-1-E Steryl-sulfatase Precursor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
STS_HUMAN P08842 Steryl-sulfatase Precursor, Human 0.39 0.42 Binding ≤ 1μM
STS_HUMAN P08842 Steryl-sulfatase Precursor, Human 0.39 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) 4.60 -6.18 -12.47 3 5 0 89 441.593 4 ↓

Parameters Provided:

ring.id = 89906
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 = 89906 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=89906&filter.purchasability=annotated

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