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53 similar compounds to monomer 8885

Compile data set for download or QSAR
Wt: 330.4
BDBM8582Purchase		Wt: 362.4
BDBM13775Purchase		Wt: 360.4
BDBM19214Purchase		Wt: 470.6
BDBM23195Purchase		Wt: 302.4
BDBM26258
Wt: 327.4
BDBM48353Purchase		Wt: 236.3
BDBM81417		Wt: 302.4
BDBM91716Purchase		Wt: 304.4
BDBM91721		Wt: 426.3
BDBM50026617
Wt: 426.3
BDBM50026618		Wt: 328.4
BDBM50025398		Wt: 314.4
BDBM50025397		Wt: 288.4
BDBM50025452Purchase		Wt: 304.4
BDBM50039142
Displayed 1 to 15 (of 53 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 51 hits for monomerid = 8582,13775,19214,23195,26258,48353,81417,91716,91721,50026617,50026618,50025398,50025397,50025452,50039142   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Androgen receptor


(Rattus norvegicus (Rat))		BDBM26258
PNG
((1S,2R,9R,10R,11S,14S,15S)-14-hydroxy-9,14,15-trim...)
Show SMILES C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
Show InChI InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1
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 0.75n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibitory constant against rat prostate cytosol androgen receptor using [3H]mibolerone

J Med Chem 43: 3344-7 (2000)


Article DOI: 10.1021/jm000163y
BindingDB Entry DOI: 10.7270/Q2GQ6ZFW
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM26258
PNG
((1S,2R,9R,10R,11S,14S,15S)-14-hydroxy-9,14,15-trim...)
Show SMILES C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
Show InChI InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1
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 0.75n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor

Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM26258
PNG
((1S,2R,9R,10R,11S,14S,15S)-14-hydroxy-9,14,15-trim...)
Show SMILES C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
Show InChI InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1
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 0.75n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand

Bioorg Med Chem Lett 11: 1045-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00146-9
BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM8582
PNG
((1S,2R,10S,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
Show InChI InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 359: 1-6 (1999)


BindingDB Entry DOI: 10.7270/Q2862F09
More data for this
Ligand-Target Pair
Progesterone receptor


(Oryctolagus cuniculus)		BDBM50026617
PNG
(17-Hydroxy-17-(2-iodo-vinyl)-13-methyl-1,2,6,7,8,9...)
Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)\C=C\I
Show InChI InChI=1S/C20H27IO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h10-12,15-18,23H,2-9H2,1H3/b11-10+
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 1.81n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-R5020 binding to rabbit uterine progesterone receptor

J Med Chem 28: 1695-9 (1985)

Checked by Author
Article DOI: 10.1021/jm00149a027
BindingDB Entry DOI: 10.7270/Q2ZC81W6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM8582
PNG
((1S,2R,10S,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
Show InChI InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
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 2n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 359: 1-6 (1999)


BindingDB Entry DOI: 10.7270/Q2862F09
More data for this
Ligand-Target Pair
Progesterone receptor


(Oryctolagus cuniculus)		BDBM50026618
PNG
(17-Hydroxy-17-(2-iodo-vinyl)-13-methyl-1,2,6,7,8,9...)
Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)\C=C/I
Show InChI InChI=1S/C20H27IO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h10-12,15-18,23H,2-9H2,1H3/b11-10-
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 4.26n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-R5020 binding to rabbit uterine progesterone receptor

J Med Chem 28: 1695-9 (1985)

Checked by Author
Article DOI: 10.1021/jm00149a027
BindingDB Entry DOI: 10.7270/Q2ZC81W6
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM50025452
PNG
((testosterone)17-Hydroxy-10,13-dimethyl-1,2,6,7,8,...)
Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O
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
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 6.30n/an/an/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 916-20 (2005)


Article DOI: 10.1124/jpet.104.074146
BindingDB Entry DOI: 10.7270/Q24T6GZR
More data for this
Ligand-Target Pair
Serotonin receptor 2a and 2b (5HT2A and 5HT2B)


(RAT)		BDBM8582
PNG
((1S,2R,10S,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
Show InChI InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
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 26.8n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 359: 1-6 (1999)


BindingDB Entry DOI: 10.7270/Q2862F09
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM13775
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Show InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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 30n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor

J Med Chem 53: 3065-74 (2010)


Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))		BDBM8582
PNG
((1S,2R,10S,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
Show InChI InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
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 31.8n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 359: 1-6 (1999)


BindingDB Entry DOI: 10.7270/Q2862F09
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))		BDBM50039142
PNG
(17-Hydroxy-10-hydroxymethyl-13-methyl-1,2,3,4,8,9,...)
Show SMILES CC12CCC3C(C1CCC2O)C(=O)C=C1CCCCC31CO
Show InChI InChI=1S/C19H28O3/c1-18-9-7-14-17(13(18)5-6-16(18)22)15(21)10-12-4-2-3-8-19(12,14)11-20/h10,13-14,16-17,20,22H,2-9,11H2,1H3
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 4.50E+4n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot

J Med Chem 37: 2198-205 (1994)


Article DOI: 10.1021/jm00040a012
BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
Organic anion-transporting polypeptide 1D1 (Oatp1d1)


(Danio rerio (Zebrafish))		BDBM13775
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Show InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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 1.20E+5n/an/an/an/an/an/an/an/a



Rudjer Boskovic Institute



Assay Description
In the inhibition experiments, the cells were preincubated for 20 s with test compounds, followed by a 5-min incubation with [3H]E3S (5 nM) or 30-min...

J Biol Chem 288: 33894-911 (2013)


Article DOI: 10.1074/jbc.M113.518506
BindingDB Entry DOI: 10.7270/Q29Z93RK
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM50025398
PNG
(2',15'-dimethylspiro[tetrahydrofuran-2,14'-tetracy...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]21CCCO1
Show InChI InChI=1S/C22H32O2/c1-20-10-6-16(23)14-15(20)4-5-17-18(20)7-11-21(2)19(17)8-12-22(21)9-3-13-24-22/h14,17-19H,3-13H2,1-2H3/t17?,18?,19?,20?,21?,22-/m0/s1
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n/an/a 89n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro antagonist activity against rat prostatic androgen receptor (AR)

J Med Chem 29: 2298-315 (1986)


Article DOI: 10.1021/jm00161a028
BindingDB Entry DOI: 10.7270/Q2XG9RQR
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM50025397
PNG
(15'-methylspiro[tetrahydrofuran-2,14'-tetracyclo[8...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]21CCCO1
Show InChI InChI=1S/C21H30O2/c1-20-10-7-17-16-6-4-15(22)13-14(16)3-5-18(17)19(20)8-11-21(20)9-2-12-23-21/h13,16-19H,2-12H2,1H3/t16?,17?,18?,19?,20?,21-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro antagonist activity against rat prostatic androgen receptor (AR)

J Med Chem 29: 2298-315 (1986)


Article DOI: 10.1021/jm00161a028
BindingDB Entry DOI: 10.7270/Q2XG9RQR
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))		BDBM13775
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Show InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCEC

J Med Chem 46: 1716-25 (2003)


Article DOI: 10.1021/jm021012t
BindingDB Entry DOI: 10.7270/Q2ZS2X8R
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))		BDBM13775
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Show InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein, mouse L-mdr1a expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay

J Med Chem 46: 1716-25 (2003)


Article DOI: 10.1021/jm021012t
BindingDB Entry DOI: 10.7270/Q2ZS2X8R
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))		BDBM13775
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Show InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein, human L-MDR1 expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay

J Med Chem 46: 1716-25 (2003)


Article DOI: 10.1021/jm021012t
BindingDB Entry DOI: 10.7270/Q2ZS2X8R
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)		BDBM13775
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Show InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein, mouse L-mdr1b expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay

J Med Chem 46: 1716-25 (2003)


Article DOI: 10.1021/jm021012t
BindingDB Entry DOI: 10.7270/Q2ZS2X8R
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))		BDBM13775
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Show InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human cytochrome P450 3A4

J Med Chem 46: 1716-25 (2003)


Article DOI: 10.1021/jm021012t
BindingDB Entry DOI: 10.7270/Q2ZS2X8R
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))		BDBM23195
PNG
((2S,4aS,6aS,6bR,10S,12aS,12bR,14bR)-10-hydroxy-2,4...)
Show SMILES CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O
Show InChI InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21?,22-,23+,26+,27-,28-,29+,30+/m0/s1
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n/an/a 1.38E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B

Bioorg Med Chem Lett 16: 3273-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.036
BindingDB Entry DOI: 10.7270/Q2ZP46WV
More data for this
Ligand-Target Pair
Testis-specific androgen-binding protein


(Homo sapiens (Human))		BDBM19214
PNG
((1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydro...)
Show SMILES C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O
Show InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
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n/an/an/a 4.79E+3n/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin

J Med Chem 51: 2047-56 (2008)


Article DOI: 10.1021/jm7011485
BindingDB Entry DOI: 10.7270/Q2RX9DC2
More data for this
Ligand-Target Pair
Testis-specific androgen-binding protein


(Homo sapiens (Human))		BDBM13775
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Show InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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n/an/an/a 631n/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin

J Med Chem 51: 2047-56 (2008)


Article DOI: 10.1021/jm7011485
BindingDB Entry DOI: 10.7270/Q2RX9DC2
More data for this
Ligand-Target Pair
Testis-specific androgen-binding protein


(Homo sapiens (Human))		BDBM8582
PNG
((1S,2R,10S,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
Show InChI InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
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n/an/an/a 42n/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin

J Med Chem 51: 2047-56 (2008)


Article DOI: 10.1021/jm7011485
BindingDB Entry DOI: 10.7270/Q2RX9DC2
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM19214
PNG
((1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydro...)
Show SMILES C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O
Show InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
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n/an/an/an/a 3.80n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at mineralocorticoid receptor ligand binding domain expressed in african green monkey COS7 cells co-transfected with Gal4-LBD by luc...

J Nat Prod 72: 1944-8 (2009)


Article DOI: 10.1021/np9004882
BindingDB Entry DOI: 10.7270/Q2R49RQR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM19214
PNG
((1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydro...)
Show SMILES C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O
Show InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
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n/an/an/an/a 0.338n/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Agonist activity at mineralocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as increase of transactivation activity aft...

J Med Chem 53: 6947-53 (2010)


Article DOI: 10.1021/jm100563h
BindingDB Entry DOI: 10.7270/Q2PC33M2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM19214
PNG
((1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydro...)
Show SMILES C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O
Show InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
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n/an/a 9.27n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activit...

J Med Chem 53: 6947-53 (2010)


Article DOI: 10.1021/jm100563h
BindingDB Entry DOI: 10.7270/Q2PC33M2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))		BDBM26258
PNG
((1S,2R,9R,10R,11S,14S,15S)-14-hydroxy-9,14,15-trim...)
Show SMILES C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
Show InChI InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1
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n/an/a 1.66n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)

J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM19214
PNG
((1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydro...)
Show SMILES C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O
Show InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
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n/an/a>4.27E+4n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)

J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM13775
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Show InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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n/an/a 1.82E+5n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)

J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))		BDBM13775
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Show InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd.

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Calcein-AM efflux in MDR1-expressing LLC-PK1 cells

J Med Chem 46: 1716-25 (2003)


Article DOI: 10.1021/jm021012t
BindingDB Entry DOI: 10.7270/Q2ZS2X8R
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Rattus norvegicus)		BDBM50025398
PNG
(2',15'-dimethylspiro[tetrahydrofuran-2,14'-tetracy...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]21CCCO1
Show InChI InChI=1S/C22H32O2/c1-20-10-6-16(23)14-15(20)4-5-17-18(20)7-11-21(2)19(17)8-12-22(21)9-3-13-24-22/h14,17-19H,3-13H2,1-2H3/t17?,18?,19?,20?,21?,22-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Steroid 5-alpha-reductase from rat prostate

J Med Chem 29: 2298-315 (1986)


Article DOI: 10.1021/jm00161a028
BindingDB Entry DOI: 10.7270/Q2XG9RQR
More data for this
Ligand-Target Pair
Androgen Receptor


(Rattus norvegicus (Rat))		BDBM26258
PNG
((1S,2R,9R,10R,11S,14S,15S)-14-hydroxy-9,14,15-trim...)
Show SMILES C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
Show InChI InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Displacement of [3H]-MIB from rat prostate cytosolic androgen receptor by liquid scintillation counting method

Bioorg Med Chem 25: 1600-1607 (2017)


Article DOI: 10.1016/j.bmc.2017.01.018
More data for this
Ligand-Target Pair
Rho GTPase-activating protein 35


(Homo sapiens (Human))		BDBM13775
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Show InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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n/an/an/an/a 41.6n/an/an/an/a



ALLERGAN, INC.

US Patent


Assay Description
Glucocorticoid receptor (GR) activation potency was assessed using a HeLa cell line containing the MMTV-bla reporter (MMTV-bla HeLa CELLSENSOR®, Invi...

US Patent US10188667 (2019)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM19214
PNG
((1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydro...)
Show SMILES C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O
Show InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
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n/an/an/an/a 0.470n/an/an/an/a



ALLERGAN, INC.

US Patent


Assay Description
Mineralocorticoid receptor (MR) activation potency was assessed using a HEK 293T cell line containing the UAS-bla reporter (UAS-bla HEK 293T CELLSENS...

US Patent US10188667 (2019)

More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM13775
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Show InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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US Patent
n/an/an/an/a 2.90n/an/an/an/a



ALLERGAN, INC.

US Patent


Assay Description
Mineralocorticoid receptor (MR) activation potency was assessed using a HEK 293T cell line containing the UAS-bla reporter (UAS-bla HEK 293T CELLSENS...

US Patent US10188667 (2019)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM13775
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Show InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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n/an/an/a 0.5n/an/an/an/an/a



Instituto de Qu£mica M£dica (IQM-CSIC)

Curated by ChEMBL


Assay Description
Binding affinity to MR (unknown origin)

J Med Chem 60: 2629-2650 (2017)

More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Rattus norvegicus)		BDBM50025397
PNG
(15'-methylspiro[tetrahydrofuran-2,14'-tetracyclo[8...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]21CCCO1
Show InChI InChI=1S/C21H30O2/c1-20-10-7-17-16-6-4-15(22)13-14(16)3-5-18(17)19(20)8-11-21(20)9-2-12-23-21/h13,16-19H,2-12H2,1H3/t16?,17?,18?,19?,20?,21-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Steroid 5-alpha-reductase from rat prostate

J Med Chem 29: 2298-315 (1986)


Article DOI: 10.1021/jm00161a028
BindingDB Entry DOI: 10.7270/Q2XG9RQR
More data for this
Ligand-Target Pair
mineralocorticoid


(RAT)		BDBM19214
PNG
((1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydro...)
Show SMILES C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O
Show InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
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n/an/a 43n/an/an/an/an/an/a



Kaken Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]Aldo from mineralocorticoid receptor in Sprague-Dawley rat kidney after 2 hrs by liquid scintillation counting

Bioorg Med Chem Lett 21: 6310-3 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.08.118
BindingDB Entry DOI: 10.7270/Q2JH3MKZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
mineralocorticoid


(RAT)		BDBM19214
PNG
((1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydro...)
Show SMILES C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O
Show InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
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n/an/a 43n/an/an/an/an/an/a



Kaken Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]aldosterone from Sprague-Dawley rat MR by liquid scintillation counting

Bioorg Med Chem Lett 21: 1744-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.073
BindingDB Entry DOI: 10.7270/Q2474B55
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 2J2


(Homo sapiens (Human))		BDBM13775
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Show InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Tongji University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation by LC-MS/MS method

Drug Metab Dispos 41: 60-71 (2012)


Article DOI: 10.1124/dmd.112.048264
BindingDB Entry DOI: 10.7270/Q2K0761G
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM19214
PNG
((1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydro...)
Show SMILES C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O
Show InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
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n/an/an/an/a 0.180n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human MCR expressed in HEK293 cells by luciferase reporter gene assay

Bioorg Med Chem Lett 24: 5265-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.053
BindingDB Entry DOI: 10.7270/Q2S46TKZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glucocorticoid


(MOUSE)		BDBM13775
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Show InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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n/an/an/a 43n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of 1 x 10'-8 M of [1,2,3-3H]-triamcinolone acetonide from glucocorticoid receptor in soluble fraction of mouse L929 cells after 20 hrs

J Med Chem 20: 1134-9 (1978)


Article DOI: 10.1021/jm00219a005
BindingDB Entry DOI: 10.7270/Q2RX9DM6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aromatase (CYP19)


(Homo sapiens (Human))		BDBM50039142
PNG
(17-Hydroxy-10-hydroxymethyl-13-methyl-1,2,3,4,8,9,...)
Show SMILES CC12CCC3C(C1CCC2O)C(=O)C=C1CCCCC31CO
Show InChI InChI=1S/C19H28O3/c1-18-9-7-14-17(13(18)5-6-16(18)22)15(21)10-12-4-2-3-8-19(12,14)11-20/h10,13-14,16-17,20,22H,2-9,11H2,1H3
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n/an/a 1.40E+5n/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
In vitro competetitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes

J Med Chem 37: 2198-205 (1994)


Article DOI: 10.1021/jm00040a012
BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM91721
PNG
(11alpha-Hydroxytestosterone, 10)
Show SMILES C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16-,17+,18-,19-/m0/s1
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n/an/a 8.90E+4n/an/an/an/an/an/a



University of Jordan



Assay Description
AChE and BChE inhibiting activities were measured in vitro by a modified spectrophotometric method previously developed by Ellman et. al.

J Enzyme Inhib Med Chem 24: 553-8 (2009)


Article DOI: 10.1080/14756360802236393
BindingDB Entry DOI: 10.7270/Q20K274X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM91716
PNG
(11alpha-Hydroxyandrost-4-en-3,17-dione, 5)
Show SMILES C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h11,14-15,22H,3-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1
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n/an/a 1.41E+5n/an/an/an/an/an/a



University of Jordan



Assay Description
AChE and BChE inhibiting activities were measured in vitro by a modified spectrophotometric method previously developed by Ellman et. al.

J Enzyme Inhib Med Chem 24: 553-8 (2009)


Article DOI: 10.1080/14756360802236393
BindingDB Entry DOI: 10.7270/Q20K274X
More data for this
Ligand-Target Pair
Disulfide bond formation protein B (DsbB)


(Escherichia coli)		BDBM81417
PNG
(Fragment 1)
Show SMILES CC1=C2CC(CCC2(C)CCC1=O)C(C)(C)O
Show InChI InChI=1S/C15H24O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h11,17H,5-9H2,1-4H3
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n/an/a 7.00E+3n/an/an/an/a6.230



Leiden University



Assay Description
13 fragments with strong inhibition in the single concentration point assay were chose from the micelle screen for further analysis using a biochemic...

Chem Biol 17: 881-91 (2010)


Article DOI: 10.1016/j.chembiol.2010.06.011
BindingDB Entry DOI: 10.7270/Q2M90740
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))		BDBM48353
PNG
(2-[(10R,13S,17R)-10,13-dimethyl-17-oxidanyl-3-oxid...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@@]2(O)CC#N
Show InChI InChI=1S/C21H29NO2/c1-19-8-5-15(23)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20,24)11-12-22/h13,16-18,24H,3-11H2,1-2H3/t16?,17?,18?,19-,20-,21+/m0/s1
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n/an/a 5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GH9GC8
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM19214
PNG
((1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydro...)
Show SMILES C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O
Show InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
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n/an/an/a 0.5n/an/an/an/an/a



Instituto de Qu£mica M£dica (IQM-CSIC)

Curated by ChEMBL


Assay Description
Binding affinity to MR (unknown origin)

J Med Chem 60: 2629-2650 (2017)

More data for this
Ligand-Target Pair
Glycogen phosphorylase, muscle form


(Oryctolagus cuniculus (rabbit))		BDBM23195
PNG
((2S,4aS,6aS,6bR,10S,12aS,12bR,14bR)-10-hydroxy-2,4...)
Show SMILES CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O
Show InChI InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21?,22-,23+,26+,27-,28-,29+,30+/m0/s1
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n/an/a 6.60E+4n/an/an/an/a7.222



China Pharmaceutical University



Assay Description
The activity of the compounds is determined by measuring the inhibitory effect of the compounds in the direction of glycogen synthesis, the conversio...

J Med Chem 51: 3540-54 (2008)


Article DOI: 10.1021/jm8000949
BindingDB Entry DOI: 10.7270/Q2WQ0233
More data for this
Ligand-Target Pair
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