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Compile Data Set for Download or QSAR

Found 366 hits with Last Name = 'vicker' and Initial = 'n'   
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
11-beta-hydroxysteroid dehydrogenase type 2


(Rattus norvegicus)		BDBM50147505
PNG
((2S,4aS,6aS,6bR,10S,12aS,14bR)-10-Hydroxy-2,4a,6a,...)
Show SMILES CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(=O)NCCO |t:19|
Show InChI InChI=1S/C32H51NO4/c1-27(2)23-8-11-32(7)25(30(23,5)10-9-24(27)36)22(35)18-20-21-19-29(4,26(37)33-16-17-34)13-12-28(21,3)14-15-31(20,32)6/h18,21,23-25,34,36H,8-17,19H2,1-7H3,(H,33,37)/t21-,23?,24-,25?,28+,29-,30-,31+,32+/m0/s1
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n/an/a 0.00400n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Percent inhibition against 11-beta-hydroxysteroid dehydrogenase 2 of wistar rat kidney at 10 microM was determined using [3H]-cortisol

Bioorg Med Chem Lett 14: 3263-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.107
BindingDB Entry DOI: 10.7270/Q2H41QWC
More data for this
Ligand-Target Pair
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041849
PNG
(3-(Bicyclo[2.2.1]hept-2-yloxy)-N-(3,5-dichloro-pyr...)
Show SMILES COc1ccc(cc1OC1CC2CCC1C2)C(=O)Nc1c(Cl)cncc1Cl |TLB:8:9:15:13.12|
Show InChI InChI=1S/C20H20Cl2N2O3/c1-26-16-5-4-13(20(25)24-19-14(21)9-23-10-15(19)22)8-18(16)27-17-7-11-2-3-12(17)6-11/h4-5,8-12,17H,2-3,6-7H2,1H3,(H,23,24,25)
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n/an/a 1n/an/an/an/an/an/a



Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM14775
PNG
(3-(cyclopentyloxy)-N-(3,5-dichloropyridin-4-yl)-4-...)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(Cl)cncc1Cl
Show InChI InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)
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n/an/a 1n/an/an/an/an/an/a



Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041849
PNG
(3-(Bicyclo[2.2.1]hept-2-yloxy)-N-(3,5-dichloro-pyr...)
Show SMILES COc1ccc(cc1OC1CC2CCC1C2)C(=O)Nc1c(Cl)cncc1Cl |TLB:8:9:15:13.12|
Show InChI InChI=1S/C20H20Cl2N2O3/c1-26-16-5-4-13(20(25)24-19-14(21)9-23-10-15(19)22)8-18(16)27-17-7-11-2-3-12(17)6-11/h4-5,8-12,17H,2-3,6-7H2,1H3,(H,23,24,25)
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n/an/a 1n/an/an/an/an/an/a



Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041853
PNG
(3-Cyclopentyloxy-N-(3,5-dichloro-1-oxy-pyridin-4-y...)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(Cl)c[n+]([O-])cc1Cl
Show InChI InChI=1S/C18H18Cl2N2O4/c1-25-15-7-6-11(8-16(15)26-12-4-2-3-5-12)18(23)21-17-13(19)9-22(24)10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,23)
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n/an/a 2n/an/an/an/an/an/a



Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041831
PNG
(3-Cyclopentyloxy-N-(3,5-dibromo-pyridin-4-yl)-4-me...)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(Br)cncc1Br
Show InChI InChI=1S/C18H18Br2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)
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n/an/a 7n/an/an/an/an/an/a



Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 8n/an/an/an/an/an/a



St. Maryamppound39s Hospital



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

Biochem Biophys Res Commun 305: 909-14 (2003)


Article DOI: 10.1016/s0006-291x(03)00865-9
BindingDB Entry DOI: 10.7270/Q2TD9VKK
More data for this
Ligand-Target Pair
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041846
PNG
(3-Butoxy-N-(3,5-dichloro-pyridin-4-yl)-4-methoxy-b...)
Show SMILES CCCCOc1cc(ccc1OC)C(=O)Nc1c(Cl)cncc1Cl
Show InChI InChI=1S/C17H18Cl2N2O3/c1-3-4-7-24-15-8-11(5-6-14(15)23-2)17(22)21-16-12(18)9-20-10-13(16)19/h5-6,8-10H,3-4,7H2,1-2H3,(H,20,21,22)
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n/an/a 8n/an/an/an/an/an/a



Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(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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n/an/a 9n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human carbonic anhydrase (hCA II)

Bioorg Med Chem Lett 13: 863-5 (2003)


BindingDB Entry DOI: 10.7270/Q2319WFW
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041886
PNG
(3-(Bicyclo[2.2.1]hept-2-yloxy)-N-(2,6-dichloro-phe...)
Show SMILES COc1ccc(cc1OC1CC2CCC1C2)C(=O)Nc1c(Cl)cccc1Cl |TLB:8:9:15:13.12|
Show InChI InChI=1S/C21H21Cl2NO3/c1-26-17-8-7-14(21(25)24-20-15(22)3-2-4-16(20)23)11-19(17)27-18-10-12-5-6-13(18)9-12/h2-4,7-8,11-13,18H,5-6,9-10H2,1H3,(H,24,25)
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n/an/a 10n/an/an/an/an/an/a



Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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n/an/a 14n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human carbonic anhydrase (hCA II)

Bioorg Med Chem Lett 13: 863-5 (2003)


BindingDB Entry DOI: 10.7270/Q2319WFW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM13423
PNG
(CHEMBL167368 | STX 118 | [3-(2-cyclohexylethyl)-4-...)
Show SMILES Cc1c(CCC2CCCCC2)c(=O)oc2cc(OS(N)(=O)=O)ccc12
Show InChI InChI=1S/C18H23NO5S/c1-12-15-10-8-14(24-25(19,21)22)11-17(15)23-18(20)16(12)9-7-13-5-3-2-4-6-13/h8,10-11,13H,2-7,9H2,1H3,(H2,19,21,22)
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n/an/a 15n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human carbonic anhydrase (hCA II)

Bioorg Med Chem Lett 13: 863-5 (2003)


BindingDB Entry DOI: 10.7270/Q2319WFW
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041847
PNG
(CHEMBL295976 | N-(3-Chloro-pyridin-4-yl)-3-cyclope...)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=O)Nc1ccncc1Cl
Show InChI InChI=1S/C18H19ClN2O3/c1-23-16-7-6-12(10-17(16)24-13-4-2-3-5-13)18(22)21-15-8-9-20-11-14(15)19/h6-11,13H,2-5H2,1H3,(H,20,21,22)
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n/an/a 16n/an/an/an/an/an/a



Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 17n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human carbonic anhydrase (hCA II)

Bioorg Med Chem Lett 13: 863-5 (2003)


BindingDB Entry DOI: 10.7270/Q2319WFW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041875
PNG
(3-Cyclopentyloxy-N-(3,5-dichloro-2,6-difluoro-pyri...)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(Cl)c(F)nc(F)c1Cl
Show InChI InChI=1S/C18H16Cl2F2N2O3/c1-26-11-7-6-9(8-12(11)27-10-4-2-3-5-10)18(25)23-15-13(19)16(21)24-17(22)14(15)20/h6-8,10H,2-5H2,1H3,(H,23,24,25)
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n/an/a 20n/an/an/an/an/an/a



Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM11637
PNG
((15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{...)
Show SMILES C[C@]12CCC3C(CCc4cc(OS(N)(=O)=O)ccc34)C1CCC2=O |r|
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-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



St. Maryamppound39s Hospital



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

Biochem Biophys Res Commun 305: 909-14 (2003)


Article DOI: 10.1016/s0006-291x(03)00865-9
BindingDB Entry DOI: 10.7270/Q2TD9VKK
More data for this
Ligand-Target Pair
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041838
PNG
(3-(cyclopentyloxy)-N-(2,6-dichlorophenyl)-4-methox...)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C19H19Cl2NO3/c1-24-16-10-9-12(11-17(16)25-13-5-2-3-6-13)19(23)22-18-14(20)7-4-8-15(18)21/h4,7-11,13H,2-3,5-6H2,1H3,(H,22,23)
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n/an/a 23n/an/an/an/an/an/a



Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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n/an/a 25n/an/an/an/a7.820



St. Maryamppound39s Hospital



Assay Description
The in vitro inhibition of carbonic anhydrase was assessed by a colorimetric assay. Carbonic anhydrase-catalysed hydrolysis of p-nitrophenyl acetate ...

Biochem Biophys Res Commun 305: 909-14 (2003)


Article DOI: 10.1016/s0006-291x(03)00865-9
BindingDB Entry DOI: 10.7270/Q2TD9VKK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 25n/an/an/an/a7.820



St. Maryamppound39s Hospital



Assay Description
The in vitro inhibition of carbonic anhydrase was assessed by a colorimetric assay. Carbonic anhydrase-catalysed hydrolysis of p-nitrophenyl acetate ...

Biochem Biophys Res Commun 305: 909-14 (2003)


Article DOI: 10.1016/s0006-291x(03)00865-9
BindingDB Entry DOI: 10.7270/Q2TD9VKK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50237104
PNG
(2-((8R,9S,13S,14S,16R)-2-ethyl-3-hydroxy-13-methyl...)
Show SMILES CCc1cc2[C@H]3CC[C@@]4(C)[C@@H](C[C@H](CC(=O)NCc5cccnc5)C4=O)[C@@H]3CCc2cc1O |r|
Show InChI InChI=1S/C28H34N2O3/c1-3-18-11-23-19(13-25(18)31)6-7-22-21(23)8-9-28(2)24(22)12-20(27(28)33)14-26(32)30-16-17-5-4-10-29-15-17/h4-5,10-11,13,15,20-22,24,31H,3,6-9,12,14,16H2,1-2H3,(H,30,32)/t20-,21+,22-,24+,28+/m1/s1
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n/an/a 27n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta hydroxysteroid dehydrogenase type 1 in T47D cells

J Med Chem 48: 2759-62 (2005)


Article DOI: 10.1021/jm049045r
BindingDB Entry DOI: 10.7270/Q2BG2PSW
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50237104
PNG
(2-((8R,9S,13S,14S,16R)-2-ethyl-3-hydroxy-13-methyl...)
Show SMILES CCc1cc2[C@H]3CC[C@@]4(C)[C@@H](C[C@H](CC(=O)NCc5cccnc5)C4=O)[C@@H]3CCc2cc1O |r|
Show InChI InChI=1S/C28H34N2O3/c1-3-18-11-23-19(13-25(18)31)6-7-22-21(23)8-9-28(2)24(22)12-20(27(28)33)14-26(32)30-16-17-5-4-10-29-15-17/h4-5,10-11,13,15,20-22,24,31H,3,6-9,12,14,16H2,1-2H3,(H,30,32)/t20-,21+,22-,24+,28+/m1/s1
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n/an/a 27n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD1 expressed in intact human T47D cells after 30 mins

Bioorg Med Chem 16: 4438-56 (2008)


Article DOI: 10.1016/j.bmc.2008.02.059
BindingDB Entry DOI: 10.7270/Q20002Z0
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM13424
PNG
((15S)-14-hydroxy-4-methoxy-15-methyltetracyclo[8.7...)
Show SMILES COc1cc2C3CC[C@]4(C)C(O)CCC4C3CCc2cc1OS(N)(=O)=O |r|
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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n/an/a 34n/an/an/an/an/an/a



St. Maryamppound39s Hospital



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

Biochem Biophys Res Commun 305: 909-14 (2003)


Article DOI: 10.1016/s0006-291x(03)00865-9
BindingDB Entry DOI: 10.7270/Q2TD9VKK
More data for this
Ligand-Target Pair
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041869
PNG
(3-Cyclopentyloxy-N-(3,5-dimethyl-pyridin-4-yl)-4-m...)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(C)cncc1C
Show InChI InChI=1S/C20H24N2O3/c1-13-11-21-12-14(2)19(13)22-20(23)15-8-9-17(24-3)18(10-15)25-16-6-4-5-7-16/h8-12,16H,4-7H2,1-3H3,(H,21,22,23)
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n/an/a 35n/an/an/an/an/an/a



Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM13057
PNG
(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1 |r|
Show InChI InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1
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n/an/a 36n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human carbonic anhydrase (hCA II)

Bioorg Med Chem Lett 13: 863-5 (2003)


BindingDB Entry DOI: 10.7270/Q2319WFW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50370656
PNG
(CHEMBL1627749)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(CC(=O)NCc1cccnc1)C2=O
Show InChI InChI=1S/C26H30N2O3/c1-26-9-8-21-20-7-5-19(29)11-17(20)4-6-22(21)23(26)12-18(25(26)31)13-24(30)28-15-16-3-2-10-27-14-16/h2-3,5,7,10-11,14,18,21-23,29H,4,6,8-9,12-13,15H2,1H3,(H,28,30)/t18?,21-,22-,23+,26+/m1/s1
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n/an/a 37n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta hydroxysteroid dehydrogenase type 1 in T47D cells

J Med Chem 48: 2759-62 (2005)


Article DOI: 10.1021/jm049045r
BindingDB Entry DOI: 10.7270/Q2BG2PSW
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50370656
PNG
(CHEMBL1627749)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(CC(=O)NCc1cccnc1)C2=O
Show InChI InChI=1S/C26H30N2O3/c1-26-9-8-21-20-7-5-19(29)11-17(20)4-6-22(21)23(26)12-18(25(26)31)13-24(30)28-15-16-3-2-10-27-14-16/h2-3,5,7,10-11,14,18,21-23,29H,4,6,8-9,12-13,15H2,1H3,(H,28,30)/t18?,21-,22-,23+,26+/m1/s1
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n/an/a 37n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of 17-beta HSD1 in T47D cells

J Med Chem 49: 1325-45 (2006)


Article DOI: 10.1021/jm050830t
BindingDB Entry DOI: 10.7270/Q2C24X7J
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM13426
PNG
((15S)-4-methoxy-15-methyl-5-(sulfamoyloxy)tetracyc...)
Show SMILES COc1cc2C3CC[C@]4(C)C(CCC4C3CCc2cc1OS(N)(=O)=O)OS(N)(=O)=O |r|
Show InChI InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12?,13?,15?,18?,19-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



St. Maryamppound39s Hospital



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

Biochem Biophys Res Commun 305: 909-14 (2003)


Article DOI: 10.1016/s0006-291x(03)00865-9
BindingDB Entry DOI: 10.7270/Q2TD9VKK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM11637
PNG
((15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{...)
Show SMILES C[C@]12CCC3C(CCc4cc(OS(N)(=O)=O)ccc34)C1CCC2=O |r|
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-/m0/s1
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n/an/a 42n/an/an/an/a7.820



St. Maryamppound39s Hospital



Assay Description
The in vitro inhibition of carbonic anhydrase was assessed by a colorimetric assay. Carbonic anhydrase-catalysed hydrolysis of p-nitrophenyl acetate ...

Biochem Biophys Res Commun 305: 909-14 (2003)


Article DOI: 10.1016/s0006-291x(03)00865-9
BindingDB Entry DOI: 10.7270/Q2TD9VKK
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50140820
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES COc1cccc(CNC(=O)c2c3CCCCn3c3c(ncnc23)N2CCN(CCc3ccc(F)c(F)c3)CC2)c1OC
Show InChI InChI=1S/C32H36F2N6O3/c1-42-26-8-5-6-22(30(26)43-2)19-35-32(41)27-25-7-3-4-12-40(25)29-28(27)36-20-37-31(29)39-16-14-38(15-17-39)13-11-21-9-10-23(33)24(34)18-21/h5-6,8-10,18,20H,3-4,7,11-17,19H2,1-2H3,(H,35,41)
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n/an/a 43n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line

J Med Chem 47: 1329-38 (2004)


Article DOI: 10.1021/jm031011g
BindingDB Entry DOI: 10.7270/Q25Q4VH0
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM13423
PNG
(CHEMBL167368 | STX 118 | [3-(2-cyclohexylethyl)-4-...)
Show SMILES Cc1c(CCC2CCCCC2)c(=O)oc2cc(OS(N)(=O)=O)ccc12
Show InChI InChI=1S/C18H23NO5S/c1-12-15-10-8-14(24-25(19,21)22)11-17(15)23-18(20)16(12)9-7-13-5-3-2-4-6-13/h8,10-11,13H,2-7,9H2,1H3,(H2,19,21,22)
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n/an/a 46n/an/an/an/an/an/a



St. Maryamppound39s Hospital



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...

Biochem Biophys Res Commun 305: 909-14 (2003)


Article DOI: 10.1016/s0006-291x(03)00865-9
BindingDB Entry DOI: 10.7270/Q2TD9VKK
More data for this
Ligand-Target Pair
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041824
PNG
(3-Cyclohexyloxy-N-(3,5-dichloro-pyridin-4-yl)-4-me...)
Show SMILES COc1ccc(cc1OC1CCCCC1)C(=O)Nc1c(Cl)cncc1Cl
Show InChI InChI=1S/C19H20Cl2N2O3/c1-25-16-8-7-12(9-17(16)26-13-5-3-2-4-6-13)19(24)23-18-14(20)10-22-11-15(18)21/h7-11,13H,2-6H2,1H3,(H,22,23,24)
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n/an/a 50n/an/an/an/an/an/a



Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM13423
PNG
(CHEMBL167368 | STX 118 | [3-(2-cyclohexylethyl)-4-...)
Show SMILES Cc1c(CCC2CCCCC2)c(=O)oc2cc(OS(N)(=O)=O)ccc12
Show InChI InChI=1S/C18H23NO5S/c1-12-15-10-8-14(24-25(19,21)22)11-17(15)23-18(20)16(12)9-7-13-5-3-2-4-6-13/h8,10-11,13H,2-7,9H2,1H3,(H2,19,21,22)
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n/an/a 59n/an/an/an/a7.820



St. Maryamppound39s Hospital



Assay Description
The in vitro inhibition of carbonic anhydrase was assessed by a colorimetric assay. Carbonic anhydrase-catalysed hydrolysis of p-nitrophenyl acetate ...

Biochem Biophys Res Commun 305: 909-14 (2003)


Article DOI: 10.1016/s0006-291x(03)00865-9
BindingDB Entry DOI: 10.7270/Q2TD9VKK
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50140825
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Fc1ccc(CCN2CCN(CC2)c2ncnc3c(C(=O)NCc4ccccn4)c4CCCCn4c23)cc1F
Show InChI InChI=1S/C29H31F2N7O/c30-22-8-7-20(17-23(22)31)9-12-36-13-15-37(16-14-36)28-27-26(34-19-35-28)25(24-6-2-4-11-38(24)27)29(39)33-18-21-5-1-3-10-32-21/h1,3,5,7-8,10,17,19H,2,4,6,9,11-16,18H2,(H,33,39)
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n/an/a 61n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line

J Med Chem 47: 1329-38 (2004)


Article DOI: 10.1021/jm031011g
BindingDB Entry DOI: 10.7270/Q25Q4VH0
More data for this
Ligand-Target Pair
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041879
PNG
(3-Butoxy-N-(3,5-dibromo-pyridin-4-yl)-4-methoxy-be...)
Show SMILES CCCCOc1cc(ccc1OC)C(=O)Nc1c(Br)cncc1Br
Show InChI InChI=1S/C17H18Br2N2O3/c1-3-4-7-24-15-8-11(5-6-14(15)23-2)17(22)21-16-12(18)9-20-10-13(16)19/h5-6,8-10H,3-4,7H2,1-2H3,(H,20,21,22)
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n/an/a 70n/an/an/an/an/an/a



Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041844
PNG
(3-(cyclopentyloxy)-N-(2,6-difluorophenyl)-4-methox...)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C19H19F2NO3/c1-24-16-10-9-12(11-17(16)25-13-5-2-3-6-13)19(23)22-18-14(20)7-4-8-15(18)21/h4,7-11,13H,2-3,5-6H2,1H3,(H,22,23)
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n/an/a 70n/an/an/an/an/an/a



Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50140803
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Fc1ccc(CCN2CCN(CC2)c2ncnc3c(C(=O)Nc4cccnc4)c4CCCCn4c23)cc1F
Show InChI InChI=1S/C28H29F2N7O/c29-21-7-6-19(16-22(21)30)8-11-35-12-14-36(15-13-35)27-26-25(32-18-33-27)24(23-5-1-2-10-37(23)26)28(38)34-20-4-3-9-31-17-20/h3-4,6-7,9,16-18H,1-2,5,8,10-15H2,(H,34,38)
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n/an/a 76n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line

J Med Chem 47: 1329-38 (2004)


Article DOI: 10.1021/jm031011g
BindingDB Entry DOI: 10.7270/Q25Q4VH0
More data for this
Ligand-Target Pair
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041877
PNG
(3-Cyclopentyloxy-4-methoxy-N-(2,3,5-trifluoro-pyri...)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(F)cnc(F)c1F
Show InChI InChI=1S/C18H17F3N2O3/c1-25-13-7-6-10(8-14(13)26-11-4-2-3-5-11)18(24)23-16-12(19)9-22-17(21)15(16)20/h6-9,11H,2-5H2,1H3,(H,22,23,24)
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n/an/a 85n/an/an/an/an/an/a



Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM13419
PNG
((15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{...)
Show SMILES C[C@]12CCC3C(CCc4cc(ccc34)S(N)(=O)=O)C1CCC2=O |r|
Show InChI InChI=1S/C18H23NO3S/c1-18-9-8-14-13-5-3-12(23(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-/m0/s1
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St. Maryamppound39s Hospital



Assay Description
The in vitro inhibition of carbonic anhydrase was assessed by a colorimetric assay. Carbonic anhydrase-catalysed hydrolysis of p-nitrophenyl acetate ...

Biochem Biophys Res Commun 305: 909-14 (2003)


Article DOI: 10.1016/s0006-291x(03)00865-9
BindingDB Entry DOI: 10.7270/Q2TD9VKK
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041854
PNG
(CHEMBL294949 | N-(2-Chloro-6-methyl-phenyl)-3-cycl...)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(C)cccc1Cl
Show InChI InChI=1S/C20H22ClNO3/c1-13-6-5-9-16(21)19(13)22-20(23)14-10-11-17(24-2)18(12-14)25-15-7-3-4-8-15/h5-6,9-12,15H,3-4,7-8H2,1-2H3,(H,22,23)
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n/an/a 100n/an/an/an/an/an/a



Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041826
PNG
(3-Cyclopentyloxy-N-(2,6-dimethyl-phenyl)-4-methoxy...)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(C)cccc1C
Show InChI InChI=1S/C21H25NO3/c1-14-7-6-8-15(2)20(14)22-21(23)16-11-12-18(24-3)19(13-16)25-17-9-4-5-10-17/h6-8,11-13,17H,4-5,9-10H2,1-3H3,(H,22,23)
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Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041873
PNG
(CHEMBL47286 | N-(3-Chloro-2,5,6-trifluoro-pyridin-...)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(F)c(F)nc(F)c1Cl
Show InChI InChI=1S/C18H16ClF3N2O3/c1-26-11-7-6-9(8-12(11)27-10-4-2-3-5-10)18(25)23-15-13(19)16(21)24-17(22)14(15)20/h6-8,10H,2-5H2,1H3,(H,23,24,25)
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Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041866
PNG
(CHEMBL48017 | N-(3,5-Dichloro-pyridin-4-yl)-3,4-di...)
Show SMILES COc1ccc(cc1OC)C(=O)Nc1c(Cl)cncc1Cl
Show InChI InChI=1S/C14H12Cl2N2O3/c1-20-11-4-3-8(5-12(11)21-2)14(19)18-13-9(15)6-17-7-10(13)16/h3-7H,1-2H3,(H,17,18,19)
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n/an/a 100n/an/an/an/an/an/a



Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50140804
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Fc1ccc(CCN2CCN(CC2)c2nc(nc3c(C#N)c4CCCCn4c23)-c2ccncc2)cc1F
Show InChI InChI=1S/C28H27F2N7/c29-22-5-4-19(17-23(22)30)8-12-35-13-15-36(16-14-35)28-26-25(21(18-31)24-3-1-2-11-37(24)26)33-27(34-28)20-6-9-32-10-7-20/h4-7,9-10,17H,1-3,8,11-16H2
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n/an/a 105n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line

J Med Chem 47: 1329-38 (2004)


Article DOI: 10.1021/jm031011g
BindingDB Entry DOI: 10.7270/Q25Q4VH0
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50172493
PNG
((13S)-3-hydroxy-16-(hydroxymethylene)-13-methyl-7,...)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC(C=O)C2=O
Show InChI InChI=1S/C19H22O3/c1-19-7-6-15-14-5-3-13(21)8-11(14)2-4-16(15)17(19)9-12(10-20)18(19)22/h3,5,8,10,12,15-17,21H,2,4,6-7,9H2,1H3/t12?,15?,16?,17?,19-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]estrone

J Med Chem 48: 5749-70 (2005)


Article DOI: 10.1021/jm050348a
BindingDB Entry DOI: 10.7270/Q2QJ7J38
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50172493
PNG
((13S)-3-hydroxy-16-(hydroxymethylene)-13-methyl-7,...)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC(C=O)C2=O
Show InChI InChI=1S/C19H22O3/c1-19-7-6-15-14-5-3-13(21)8-11(14)2-4-16(15)17(19)9-12(10-20)18(19)22/h3,5,8,10,12,15-17,21H,2,4,6-7,9H2,1H3/t12?,15?,16?,17?,19-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of 17-beta HSD1 in T47D cells

J Med Chem 49: 1325-45 (2006)


Article DOI: 10.1021/jm050830t
BindingDB Entry DOI: 10.7270/Q2C24X7J
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50394437
PNG
(CHEMBL2159084)
Show SMILES CN(Cc1cccn1C)C(=O)C12CC3CC(CC(C3)C1)C2 |TLB:9:11:14:18.17.16,THB:12:13:16:20.11.19,12:11:14.13.18:16,19:11:14:18.17.16,19:17:14:20.12.11|
Show InChI InChI=1S/C18H26N2O/c1-19-5-3-4-16(19)12-20(2)17(21)18-9-13-6-14(10-18)8-15(7-13)11-18/h3-5,13-15H,6-12H2,1-2H3
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n/an/a 114n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counti...

Bioorg Med Chem 20: 6394-402 (2012)


Article DOI: 10.1016/j.bmc.2012.08.056
BindingDB Entry DOI: 10.7270/Q27D2W81
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50394435
PNG
(CHEMBL2159638)
Show SMILES CN(Cc1cccc(N)c1)C(=O)C12CC3CC(CC(C3)C1)C2 |TLB:10:12:15:19.18.17,THB:13:14:17:21.12.20,13:12:15.14.19:17,20:12:15:19.18.17,20:18:15:21.13.12|
Show InChI InChI=1S/C19H26N2O/c1-21(12-13-3-2-4-17(20)8-13)18(22)19-9-14-5-15(10-19)7-16(6-14)11-19/h2-4,8,14-16H,5-7,9-12,20H2,1H3
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n/an/a 118n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counti...

Bioorg Med Chem 20: 6394-402 (2012)


Article DOI: 10.1016/j.bmc.2012.08.056
BindingDB Entry DOI: 10.7270/Q27D2W81
More data for this
Ligand-Target Pair
3',5'-cyclic-AMP phosphodiesterase


(Sus scrofa)		BDBM50041856
PNG
(CHEMBL48048 | N-(4-Chloro-pyridin-3-yl)-3-cyclopen...)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=O)Nc1cnccc1Cl
Show InChI InChI=1S/C18H19ClN2O3/c1-23-16-7-6-12(10-17(16)24-13-4-2-3-5-13)18(22)21-15-11-20-9-8-14(15)19/h6-11,13H,2-5H2,1H3,(H,21,22)
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n/an/a 120n/an/an/an/an/an/a



Rhône-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Inhibitory potency against pig aortic PDE IV

J Med Chem 37: 1696-703 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9P5F
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50140798
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES CCNC(=O)c1c2CCCCn2c2c(ncnc12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C25H30F2N6O/c1-2-28-25(34)21-20-5-3-4-9-33(20)23-22(21)29-16-30-24(23)32-13-11-31(12-14-32)10-8-17-6-7-18(26)19(27)15-17/h6-7,15-16H,2-5,8-14H2,1H3,(H,28,34)
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Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line

J Med Chem 47: 1329-38 (2004)


Article DOI: 10.1021/jm031011g
BindingDB Entry DOI: 10.7270/Q25Q4VH0
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50394439
PNG
(CHEMBL2159082)
Show SMILES CN(Cc1ccsc1)C(=O)C12CC3CC(CC(C3)C1)C2 |TLB:8:10:13:17.16.15,THB:11:12:15:19.10.18,11:10:13.12.17:15,18:10:13:17.16.15,18:16:13:19.11.10|
Show InChI InChI=1S/C17H23NOS/c1-18(10-12-2-3-20-11-12)16(19)17-7-13-4-14(8-17)6-15(5-13)9-17/h2-3,11,13-15H,4-10H2,1H3
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University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counti...

Bioorg Med Chem 20: 6394-402 (2012)


Article DOI: 10.1016/j.bmc.2012.08.056
BindingDB Entry DOI: 10.7270/Q27D2W81
More data for this
Ligand-Target Pair
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