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Compile Data Set for Download or QSAR

Found 9 hits with Last Name = 'hejaz' and Initial = 'ha'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50134329
PNG
(CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
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Article
PubMed
n/an/a 22n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibitory concentration against steroid sulfatase in placental microsomes


J Med Chem 48: 5243-56 (2005)


Article DOI: 10.1021/jm050066a
BindingDB Entry DOI: 10.7270/Q2NZ875B
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50171448
PNG
((9BETA,14BETA,17BETA)-17-HYDROXY-2-METHOXYESTRA-1,...)
Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O
Show InChI InChI=1S/C19H27NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(25-26(20,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,21H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,18-,19-/m0/s1
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PubMed
n/an/a 34n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibitory concentration against steroid sulfatase in placental microsomes


J Med Chem 48: 5243-56 (2005)


Article DOI: 10.1021/jm050066a
BindingDB Entry DOI: 10.7270/Q2NZ875B
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50171450
PNG
((8R,9S,13S,14S)-2-Methoxy-13-methyl-17-oxo-7,8,9,1...)
Show SMILES COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1OS(N)(=O)=O
Show InChI InChI=1S/C19H25NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(25-26(20,22)23)16(24-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,19-/m0/s1
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PubMed
n/an/a 42n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibitory concentration against steroid sulfatase in placental microsomes


J Med Chem 48: 5243-56 (2005)


Article DOI: 10.1021/jm050066a
BindingDB Entry DOI: 10.7270/Q2NZ875B
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50369434
PNG
(CHEMBL1627551)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2N=O
Show InChI InChI=1S/C18H24N2O4S/c1-18-9-8-14-13-5-3-12(24-25(19,22)23)10-11(13)2-4-15(14)16(18)6-7-17(18)20-21/h3,5,10,14-17H,2,4,6-9H2,1H3,(H2,19,22,23)/t14-,15-,16+,17?,18+/m1/s1
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PubMed
n/an/a 80n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
In vitro inhibition of estrone sulfatase in placental microsomes


J Med Chem 42: 3188-92 (1999)


Article DOI: 10.1021/jm980717l
BindingDB Entry DOI: 10.7270/Q2WD418B
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50134329
PNG
(CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
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Article
PubMed
n/an/a 93n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
In vitro inhibition of estrone sulfatase in placental microsomes


J Med Chem 42: 3188-92 (1999)


Article DOI: 10.1021/jm980717l
BindingDB Entry DOI: 10.7270/Q2WD418B
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50171445
PNG
((8R,9S,13S,14S)-13-Methyl-2-methylsulfanyl-17-oxo-...)
Show SMILES CSc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1OS(N)(=O)=O
Show InChI InChI=1S/C19H25NO4S2/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(24-26(20,22)23)17(25-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,19-/m0/s1
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Article
PubMed
n/an/a 120n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibitory concentration against steroid sulfatase in placental microsomes


J Med Chem 48: 5243-56 (2005)


Article DOI: 10.1021/jm050066a
BindingDB Entry DOI: 10.7270/Q2NZ875B
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50171446
PNG
((8R,9S,13S,14S)-2-Ethoxy-13-methyl-17-oxo-7,8,9,11...)
Show SMILES CCOc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1OS(N)(=O)=O
Show InChI InChI=1S/C20H27NO5S/c1-3-25-17-11-15-12(10-18(17)26-27(21,23)24)4-5-14-13(15)8-9-20(2)16(14)6-7-19(20)22/h10-11,13-14,16H,3-9H2,1-2H3,(H2,21,23,24)/t13-,14+,16-,20-/m0/s1
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Article
PubMed
n/an/a 890n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibitory concentration against steroid sulfatase in placental microsomes


J Med Chem 48: 5243-56 (2005)


Article DOI: 10.1021/jm050066a
BindingDB Entry DOI: 10.7270/Q2NZ875B
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50171449
PNG
((11R,12S,15S,16S,17S)-2-Ethyl-17-hydroxy-13-methyl...)
Show SMILES CCc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O
Show InChI InChI=1S/C20H29NO4S/c1-3-12-10-16-13(11-18(12)25-26(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)22/h10-11,14-15,17,19,22H,3-9H2,1-2H3,(H2,21,23,24)/t14-,15+,17-,19-,20-/m0/s1
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Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibitory concentration against steroid sulfatase in placental microsomes


J Med Chem 48: 5243-56 (2005)


Article DOI: 10.1021/jm050066a
BindingDB Entry DOI: 10.7270/Q2NZ875B
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50171447
PNG
((8R,9S,13S,14S)-2-Ethyl-13-methyl-17-oxo-7,8,9,11,...)
Show SMILES CCc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1OS(N)(=O)=O
Show InChI InChI=1S/C20H27NO4S/c1-3-12-10-16-13(11-18(12)25-26(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)22/h10-11,14-15,17H,3-9H2,1-2H3,(H2,21,23,24)/t14-,15+,17-,20-/m0/s1
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Article
PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibitory concentration against steroid sulfatase in placental microsomes


J Med Chem 48: 5243-56 (2005)


Article DOI: 10.1021/jm050066a
BindingDB Entry DOI: 10.7270/Q2NZ875B
More data for this
Ligand-Target Pair