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PubMed code 17149875

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
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
Sex hormone-binding globulin


(Homo sapiens (Human))		BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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PubMed
n/an/a 14n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human SHBG

J Med Chem 49: 7466-78 (2006)


Article DOI: 10.1021/jm060961+
BindingDB Entry DOI: 10.7270/Q23X87G2
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Sex hormone-binding globulin


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 50n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human SHBG

J Med Chem 49: 7466-78 (2006)


Article DOI: 10.1021/jm060961+
BindingDB Entry DOI: 10.7270/Q23X87G2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sex hormone-binding globulin


(Homo sapiens (Human))		BDBM50200091
PNG
(8-hydroxy-7a-methyl-4,5,5a,5b,6,7,7a,8,9,10,10a,10...)
Show SMILES CC12CCC3C(CCC4=CC(=O)NCCC34C)C1CCC2O |t:8|
Show InChI InChI=1S/C19H29NO2/c1-18-9-10-20-17(22)11-12(18)3-4-13-14-5-6-16(21)19(14,2)8-7-15(13)18/h11,13-16,21H,3-10H2,1-2H3,(H,20,22)
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n/an/a 950n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human SHBG

J Med Chem 49: 7466-78 (2006)


Article DOI: 10.1021/jm060961+
BindingDB Entry DOI: 10.7270/Q23X87G2
More data for this
Ligand-Target Pair
Sex hormone-binding globulin


(Homo sapiens (Human))		BDBM50200092
PNG
(4-(4-(3-fluoro-4-hydroxyphenyl)hexan-3-yl)benzene-...)
Show SMILES CCC(C(CC)c1ccc(O)c(F)c1)c1ccc(O)c(O)c1
Show InChI InChI=1S/C18H21FO3/c1-3-13(11-5-7-16(20)15(19)9-11)14(4-2)12-6-8-17(21)18(22)10-12/h5-10,13-14,20-22H,3-4H2,1-2H3
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n/an/a 1.04E+4n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human SHBG

J Med Chem 49: 7466-78 (2006)


Article DOI: 10.1021/jm060961+
BindingDB Entry DOI: 10.7270/Q23X87G2
More data for this
Ligand-Target Pair
Sex hormone-binding globulin


(Homo sapiens (Human))		BDBM50200093
PNG
(2-(4-hydroxyphenyl)-1-propyl-2,3-dihydro-1H-inden-...)
Show SMILES CCCC1C(Cc2cc(O)ccc12)c1ccc(O)cc1
Show InChI InChI=1S/C18H20O2/c1-2-3-17-16-9-8-15(20)10-13(16)11-18(17)12-4-6-14(19)7-5-12/h4-10,17-20H,2-3,11H2,1H3
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n/an/a 1.11E+4n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human SHBG

J Med Chem 49: 7466-78 (2006)


Article DOI: 10.1021/jm060961+
BindingDB Entry DOI: 10.7270/Q23X87G2
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Sex hormone-binding globulin


(Homo sapiens (Human))		BDBM50200090
PNG
(4-(4-hydroxy-3-(hydroxymethyl)-5-methylbenzyl)-2-(...)
Show SMILES Cc1cc(Cc2cc(C)c(O)c(CO)c2)cc(CO)c1O
Show InChI InChI=1S/C17H20O4/c1-10-3-12(6-14(8-18)16(10)20)5-13-4-11(2)17(21)15(7-13)9-19/h3-4,6-7,18-21H,5,8-9H2,1-2H3
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PubMed
n/an/a 4.82E+4n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human SHBG

J Med Chem 49: 7466-78 (2006)


Article DOI: 10.1021/jm060961+
BindingDB Entry DOI: 10.7270/Q23X87G2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%