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Compile Data Set for Download or QSAR

Found 326 hits from Du Pont Merck Pharmaceutical Company   
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
Prothrombin


(Homo sapiens (Human))
BDBM50456028
PNG
(CHEMBL2028993)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)B(O)O
Show InChI InChI=1S/C24H39BN6O6/c1-24(2,3)37-23(34)29-17(15-16-9-5-4-6-10-16)21(33)31-14-8-11-18(31)20(32)30-19(25(35)36)12-7-13-28-22(26)27/h4-6,9-10,17-19,35-36H,7-8,11-15H2,1-3H3,(H,29,34)(H,30,32)(H4,26,27,28)/t17-,18+,19?/m1/s1
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0.00400n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition constant for binding with thrombin was determined


J Med Chem 36: 1831-8 (1993)


Article DOI: 10.1021/jm00065a005
BindingDB Entry DOI: 10.7270/Q21G0KB8
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50451005
PNG
(CHEMBL290376 | DuP-714)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0410n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition constant for binding with thrombin was determined


J Med Chem 36: 1831-8 (1993)


Article DOI: 10.1021/jm00065a005
BindingDB Entry DOI: 10.7270/Q21G0KB8
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50456027
PNG
(CHEMBL2028992)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)NC(CCCN=C(N)N)B(O)O
Show InChI InChI=1S/C21H35BN6O6/c1-21(2,3)34-20(31)27-15(12-14-8-5-4-6-9-14)18(30)26-13-17(29)28-16(22(32)33)10-7-11-25-19(23)24/h4-6,8-9,15-16,32-33H,7,10-13H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)(H4,23,24,25)/t15-,16?/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition constant for binding with thrombin was determined


J Med Chem 36: 1831-8 (1993)


Article DOI: 10.1021/jm00065a005
BindingDB Entry DOI: 10.7270/Q21G0KB8
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002254
PNG
(2-(1-Benzyl-piperidin-4-yl)-1-(4-fluoro-phenyl)-et...)
Show SMILES Fc1ccc(cc1)C(=O)CC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H22FNO/c21-19-8-6-18(7-9-19)20(23)14-16-10-12-22(13-11-16)15-17-4-2-1-3-5-17/h1-9,16H,10-15H2
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1n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002190
PNG
(1-Benzyl-4-(4-fluoro-benzyloxymethyl)-piperidine; ...)
Show SMILES Fc1ccc(COCC2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C20H24FNO/c21-20-8-6-18(7-9-20)15-23-16-19-10-12-22(13-11-19)14-17-4-2-1-3-5-17/h1-9,19H,10-16H2
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2n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002241
PNG
(1-(4-Chloro-benzyl)-4-(4-fluoro-benzyloxymethyl)-p...)
Show SMILES Fc1ccc(COCC2CCN(Cc3ccc(Cl)cc3)CC2)cc1
Show InChI InChI=1S/C20H23ClFNO/c21-19-5-1-16(2-6-19)13-23-11-9-18(10-12-23)15-24-14-17-3-7-20(22)8-4-17/h1-8,18H,9-15H2
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2n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002252
PNG
(1-Benzyl-4-(4-fluoro-phenoxymethyl)-piperidine; hy...)
Show SMILES Fc1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C19H22FNO/c20-18-6-8-19(9-7-18)22-15-17-10-12-21(13-11-17)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2
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2n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002275
PNG
(1-Benzyl-4-(3-phenyl-propoxy)-piperidine; compound...)
Show SMILES C(COC1CCN(Cc2ccccc2)CC1)Cc1ccccc1
Show InChI InChI=1S/C21H27NO/c1-3-8-19(9-4-1)12-7-17-23-21-13-15-22(16-14-21)18-20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2
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2n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002232
PNG
(1-Benzyl-4-(4-phenyl-butoxymethyl)-piperidine; hyd...)
Show SMILES C(CCc1ccccc1)COCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H31NO/c1-3-9-21(10-4-1)11-7-8-18-25-20-23-14-16-24(17-15-23)19-22-12-5-2-6-13-22/h1-6,9-10,12-13,23H,7-8,11,14-20H2
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2n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002235
PNG
(1-Benzyl-4-(4-trifluoromethyl-phenoxymethyl)-piper...)
Show SMILES FC(F)(F)c1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C20H22F3NO/c21-20(22,23)18-6-8-19(9-7-18)25-15-17-10-12-24(13-11-17)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2
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2n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002209
PNG
(1-(2,2-Dichloro-1-methyl-cyclopropylmethyl)-4-(4-f...)
Show SMILES CC1(CN2CCC(COc3ccc(F)cc3)CC2)CC1(Cl)Cl
Show InChI InChI=1S/C17H22Cl2FNO/c1-16(11-17(16,18)19)12-21-8-6-13(7-9-21)10-22-15-4-2-14(20)3-5-15/h2-5,13H,6-12H2,1H3
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2n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002219
PNG
(1-Benzyl-4-cyclopropoxymethyl-piperidine; compound...)
Show SMILES C(OC1CC1)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C16H23NO/c1-2-4-14(5-3-1)12-17-10-8-15(9-11-17)13-18-16-6-7-16/h1-5,15-16H,6-13H2
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2n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002303
PNG
(1-Cyclopropylmethyl-4-(3,4-difluoro-phenoxymethyl)...)
Show SMILES Fc1ccc(OCC2CCN(CC3CC3)CC2)cc1F
Show InChI InChI=1S/C16H21F2NO/c17-15-4-3-14(9-16(15)18)20-11-13-5-7-19(8-6-13)10-12-1-2-12/h3-4,9,12-13H,1-2,5-8,10-11H2
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2n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002207
PNG
(1-Cyclopropylmethyl-4-(4-fluoro-phenoxymethyl)-pip...)
Show SMILES Fc1ccc(OCC2CCN(CC3CC3)CC2)cc1
Show InChI InChI=1S/C16H22FNO/c17-15-3-5-16(6-4-15)19-12-14-7-9-18(10-8-14)11-13-1-2-13/h3-6,13-14H,1-2,7-12H2
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2n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002292
PNG
(4-[4-(4-Fluoro-benzyloxymethyl)-piperidin-1-ylmeth...)
Show SMILES Fc1ccc(COCC2CCN(Cc3ccncc3)CC2)cc1
Show InChI InChI=1S/C19H23FN2O/c20-19-3-1-17(2-4-19)14-23-15-18-7-11-22(12-8-18)13-16-5-9-21-10-6-16/h1-6,9-10,18H,7-8,11-15H2
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2n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002229
PNG
(1-Benzyl-4-cyclohexyloxymethyl-piperidine; hydroch...)
Show SMILES C(OC1CCCCC1)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C19H29NO/c1-3-7-17(8-4-1)15-20-13-11-18(12-14-20)16-21-19-9-5-2-6-10-19/h1,3-4,7-8,18-19H,2,5-6,9-16H2
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2n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002217
PNG
(2-[1-(4-Fluoro-benzyl)-piperidin-4-yl]-1-(4-fluoro...)
Show SMILES Fc1ccc(CN2CCC(CC(=O)c3ccc(F)cc3)CC2)cc1
Show InChI InChI=1S/C20H21F2NO/c21-18-5-1-16(2-6-18)14-23-11-9-15(10-12-23)13-20(24)17-3-7-19(22)8-4-17/h1-8,15H,9-14H2
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3n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002284
PNG
(1-Benzyl-4-(4-methoxy-phenoxymethyl)-piperidine | ...)
Show SMILES COc1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C20H25NO2/c1-22-19-7-9-20(10-8-19)23-16-18-11-13-21(14-12-18)15-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3
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3n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002187
PNG
(1-(1-Benzyl-piperidin-4-yl)-2-(4-fluoro-phenyl)-et...)
Show SMILES OC(Cc1ccc(F)cc1)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H24FNO/c21-19-8-6-16(7-9-19)14-20(23)18-10-12-22(13-11-18)15-17-4-2-1-3-5-17/h1-9,18,20,23H,10-15H2
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3n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002272
PNG
(1-(2-Cyclopropyl-ethyl)-4-(4-fluoro-phenoxymethyl)...)
Show SMILES Fc1ccc(OCC2CCN(CCC3CC3)CC2)cc1
Show InChI InChI=1S/C17H24FNO/c18-16-3-5-17(6-4-16)20-13-15-8-11-19(12-9-15)10-7-14-1-2-14/h3-6,14-15H,1-2,7-13H2
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3n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002263
PNG
(1-Cyclohexylmethyl-4-(4-fluoro-benzyloxymethyl)-pi...)
Show SMILES Fc1ccc(COCC2CCN(CC3CCCCC3)CC2)cc1
Show InChI InChI=1S/C20H30FNO/c21-20-8-6-18(7-9-20)15-23-16-19-10-12-22(13-11-19)14-17-4-2-1-3-5-17/h6-9,17,19H,1-5,10-16H2
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3n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002280
PNG
(1-(1-Benzyl-piperidin-4-yl)-2-(4-fluoro-phenyl)-et...)
Show SMILES Fc1ccc(CC(=O)C2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C20H22FNO/c21-19-8-6-16(7-9-19)14-20(23)18-10-12-22(13-11-18)15-17-4-2-1-3-5-17/h1-9,18H,10-15H2
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3n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002197
PNG
(1-(1-Benzyl-piperidin-4-yl)-3-(4-fluoro-phenyl)-pr...)
Show SMILES Fc1ccc(CC(=O)CC2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C21H24FNO/c22-20-8-6-17(7-9-20)14-21(24)15-18-10-12-23(13-11-18)16-19-4-2-1-3-5-19/h1-9,18H,10-16H2
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3n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002250
PNG
(1-(4-Fluoro-phenyl)-2-[1-(4-trifluoromethyl-benzyl...)
Show SMILES Fc1ccc(cc1)C(=O)CC1CCN(Cc2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1S/C21H21F4NO/c22-19-7-3-17(4-8-19)20(27)13-15-9-11-26(12-10-15)14-16-1-5-18(6-2-16)21(23,24)25/h1-8,15H,9-14H2
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3n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002268
PNG
(1-Benzyl-4-(3-phenyl-propoxymethyl)-piperidine; co...)
Show SMILES C(COCC1CCN(Cc2ccccc2)CC1)Cc1ccccc1
Show InChI InChI=1S/C22H29NO/c1-3-8-20(9-4-1)12-7-17-24-19-22-13-15-23(16-14-22)18-21-10-5-2-6-11-21/h1-6,8-11,22H,7,12-19H2
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3.20n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50456029
PNG
(CHEMBL2028996)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)B(O)O
Show InChI InChI=1S/C12H24BN5O4/c1-8(19)18-7-3-4-9(18)11(20)17-10(13(21)22)5-2-6-16-12(14)15/h9-10,21-22H,2-7H2,1H3,(H,17,20)(H4,14,15,16)/t9-,10?/m0/s1
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3.30n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition constant for binding with thrombin was determined


J Med Chem 36: 1831-8 (1993)


Article DOI: 10.1021/jm00065a005
BindingDB Entry DOI: 10.7270/Q21G0KB8
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002267
PNG
(1-Benzyl-4-(4-methoxy-benzyloxymethyl)-piperidine;...)
Show SMILES COc1ccc(COCC2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C21H27NO2/c1-23-21-9-7-19(8-10-21)16-24-17-20-11-13-22(14-12-20)15-18-5-3-2-4-6-18/h2-10,20H,11-17H2,1H3
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3.5n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002256
PNG
(4-(4-Fluoro-benzyloxymethyl)-1-naphthalen-2-ylmeth...)
Show SMILES Fc1ccc(COCC2CCN(Cc3ccc4ccccc4c3)CC2)cc1
Show InChI InChI=1S/C24H26FNO/c25-24-9-6-19(7-10-24)17-27-18-20-11-13-26(14-12-20)16-21-5-8-22-3-1-2-4-23(22)15-21/h1-10,15,20H,11-14,16-18H2
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4n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002290
PNG
(1-Benzyl-4-[2-(4-fluoro-phenoxy)-ethyl]-piperidine...)
Show SMILES Fc1ccc(OCCC2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C20H24FNO/c21-19-6-8-20(9-7-19)23-15-12-17-10-13-22(14-11-17)16-18-4-2-1-3-5-18/h1-9,17H,10-16H2
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4n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002260
PNG
(1-Cyclopropylmethyl-4-(2,4-dichloro-phenoxymethyl)...)
Show SMILES Clc1ccc(OCC2CCN(CC3CC3)CC2)c(Cl)c1
Show InChI InChI=1S/C16H21Cl2NO/c17-14-3-4-16(15(18)9-14)20-11-13-5-7-19(8-6-13)10-12-1-2-12/h3-4,9,12-13H,1-2,5-8,10-11H2
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4n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002194
PNG
(4-(4-Fluoro-benzyloxymethyl)-1-phenethyl-piperidin...)
Show SMILES Fc1ccc(COCC2CCN(CCc3ccccc3)CC2)cc1
Show InChI InChI=1S/C21H26FNO/c22-21-8-6-19(7-9-21)16-24-17-20-11-14-23(15-12-20)13-10-18-4-2-1-3-5-18/h1-9,20H,10-17H2
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4n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002222
PNG
(1-Benzyl-4-benzyloxymethyl-piperidine; hydrochlori...)
Show SMILES C(OCc1ccccc1)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H25NO/c1-3-7-18(8-4-1)15-21-13-11-20(12-14-21)17-22-16-19-9-5-2-6-10-19/h1-10,20H,11-17H2
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4n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002293
PNG
(4-(4-Chloro-phenoxymethyl)-1-cyclopropylmethyl-pip...)
Show SMILES Clc1ccc(OCC2CCN(CC3CC3)CC2)cc1
Show InChI InChI=1S/C16H22ClNO/c17-15-3-5-16(6-4-15)19-12-14-7-9-18(10-8-14)11-13-1-2-13/h3-6,13-14H,1-2,7-12H2
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4n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002189
PNG
(2-(1-Benzyl-piperidin-4-yl)-1-(4-methoxy-phenyl)-e...)
Show SMILES COc1ccc(cc1)C(=O)CC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H25NO2/c1-24-20-9-7-19(8-10-20)21(23)15-17-11-13-22(14-12-17)16-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3
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4n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50456030
PNG
(CHEMBL2028995)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)NC(CCCN=C(N)N)B(O)O
Show InChI InChI=1S/C18H29BN6O5/c1-12(26)24-14(10-13-6-3-2-4-7-13)17(28)23-11-16(27)25-15(19(29)30)8-5-9-22-18(20)21/h2-4,6-7,14-15,29-30H,5,8-11H2,1H3,(H,23,28)(H,24,26)(H,25,27)(H4,20,21,22)/t14-,15?/m1/s1
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4.30n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition constant for binding with thrombin was determined


J Med Chem 36: 1831-8 (1993)


Article DOI: 10.1021/jm00065a005
BindingDB Entry DOI: 10.7270/Q21G0KB8
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002225
PNG
(1-Benzyl-4-[2-(4-tert-butyl-benzyloxy)-ethyl]-pipe...)
Show SMILES CC(C)(C)c1ccc(COCCC2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C25H35NO/c1-25(2,3)24-11-9-23(10-12-24)20-27-18-15-21-13-16-26(17-14-21)19-22-7-5-4-6-8-22/h4-12,21H,13-20H2,1-3H3
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4.5n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002242
PNG
(2-{1-[2-(4-Chloro-phenyl)-ethyl]-piperidin-4-yl}-1...)
Show SMILES Fc1ccc(cc1)C(=O)CC1CCN(CCc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C21H23ClFNO/c22-19-5-1-16(2-6-19)9-12-24-13-10-17(11-14-24)15-21(25)18-3-7-20(23)8-4-18/h1-8,17H,9-15H2
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5n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002266
PNG
(1-Benzyl-4-(4-nitro-phenoxymethyl)-piperidine; hyd...)
Show SMILES [O-][N+](=O)c1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C19H22N2O3/c22-21(23)18-6-8-19(9-7-18)24-15-17-10-12-20(13-11-17)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2
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5n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002216
PNG
(1-(2-Cyclopropyl-ethyl)-4-(4-fluoro-phenylsulfanyl...)
Show SMILES Fc1ccc(SCC2CCN(CCC3CC3)CC2)cc1
Show InChI InChI=1S/C17H24FNS/c18-16-3-5-17(6-4-16)20-13-15-8-11-19(12-9-15)10-7-14-1-2-14/h3-6,14-15H,1-2,7-13H2
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5n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002286
PNG
(CHEMBL439609 | [3-(1-Cyclopropylmethyl-piperidin-4...)
Show SMILES CN(C)c1cccc(OCC2CCN(CC3CC3)CC2)c1
Show InChI InChI=1S/C18H28N2O/c1-19(2)17-4-3-5-18(12-17)21-14-16-8-10-20(11-9-16)13-15-6-7-15/h3-5,12,15-16H,6-11,13-14H2,1-2H3
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5n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002200
PNG
(4-(4-Fluoro-phenoxymethyl)-1-(2-methyl-cyclopropyl...)
Show SMILES CC1CC1CN1CCC(COc2ccc(F)cc2)CC1
Show InChI InChI=1S/C17H24FNO/c1-13-10-15(13)11-19-8-6-14(7-9-19)12-20-17-4-2-16(18)3-5-17/h2-5,13-15H,6-12H2,1H3
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5n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002264
PNG
(2-(1-Benzyl-piperidin-4-yl)-1-thiophen-2-yl-ethano...)
Show SMILES OC(CC1CCN(Cc2ccccc2)CC1)c1cccs1
Show InChI InChI=1S/C18H23NOS/c20-17(18-7-4-12-21-18)13-15-8-10-19(11-9-15)14-16-5-2-1-3-6-16/h1-7,12,15,17,20H,8-11,13-14H2
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5n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002240
PNG
(1-Cyclopropylmethyl-4-(naphthalen-2-yloxymethyl)-p...)
Show SMILES C(Oc1ccc2ccccc2c1)C1CCN(CC2CC2)CC1
Show InChI InChI=1S/C20H25NO/c1-2-4-19-13-20(8-7-18(19)3-1)22-15-17-9-11-21(12-10-17)14-16-5-6-16/h1-4,7-8,13,16-17H,5-6,9-12,14-15H2
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5n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002221
PNG
(1-[2-(4-Chloro-phenyl)-ethyl]-4-(4-fluoro-phenoxym...)
Show SMILES Fc1ccc(OCC2CCN(CCc3ccc(Cl)cc3)CC2)cc1
Show InChI InChI=1S/C20H23ClFNO/c21-18-3-1-16(2-4-18)9-12-23-13-10-17(11-14-23)15-24-20-7-5-19(22)6-8-20/h1-8,17H,9-15H2
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5n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002248
PNG
(3-(1-Benzyl-piperidin-4-ylmethoxy)-pyridine; compo...)
Show SMILES C(Oc1cccnc1)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C18H22N2O/c1-2-5-16(6-3-1)14-20-11-8-17(9-12-20)15-21-18-7-4-10-19-13-18/h1-7,10,13,17H,8-9,11-12,14-15H2
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5n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002230
PNG
(2-(1-Benzyl-piperidin-4-ylmethoxy)-quinoline; hydr...)
Show SMILES C(Oc1ccc2ccccc2n1)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C22H24N2O/c1-2-6-18(7-3-1)16-24-14-12-19(13-15-24)17-25-22-11-10-20-8-4-5-9-21(20)23-22/h1-11,19H,12-17H2
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5.60n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002215
PNG
(2-(1-Benzyl-piperidin-4-yl)-1-(4-trifluoromethyl-p...)
Show SMILES OC(CC1CCN(Cc2ccccc2)CC1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C21H24F3NO/c22-21(23,24)19-8-6-18(7-9-19)20(26)14-16-10-12-25(13-11-16)15-17-4-2-1-3-5-17/h1-9,16,20,26H,10-15H2
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6n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002247
PNG
(1-Benzyl-4-(naphthalen-2-yloxymethyl)-piperidine;0...)
Show SMILES C(Oc1ccc2ccccc2c1)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H25NO/c1-2-6-19(7-3-1)17-24-14-12-20(13-15-24)18-25-23-11-10-21-8-4-5-9-22(21)16-23/h1-11,16,20H,12-15,17-18H2
PDB

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6n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002198
PNG
(1-(4-Fluoro-phenyl)-2-{1-[2-(4-fluoro-phenyl)-ethy...)
Show SMILES Fc1ccc(CCN2CCC(CC(=O)c3ccc(F)cc3)CC2)cc1
Show InChI InChI=1S/C21H23F2NO/c22-19-5-1-16(2-6-19)9-12-24-13-10-17(11-14-24)15-21(25)18-3-7-20(23)8-4-18/h1-8,17H,9-15H2
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7n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
Sigma


()
BDBM50002295
PNG
(4-[4-(4-Fluoro-benzyloxymethyl)-piperidin-1-ylmeth...)
Show SMILES Oc1ccc(CN2CCC(COCc3ccc(F)cc3)CC2)cc1
Show InChI InChI=1S/C20H24FNO2/c21-19-5-1-17(2-6-19)14-24-15-18-9-11-22(12-10-18)13-16-3-7-20(23)8-4-16/h1-8,18,23H,9-15H2
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
7n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro binding affinity for the mouse sigma opioid receptor


J Med Chem 35: 4344-61 (1992)


Article DOI: 10.1021/jm00101a012
BindingDB Entry DOI: 10.7270/Q28P614G
More data for this
Ligand-Target Pair
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