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Articleid 49

Compile data set for download or QSAR
Found 21 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM462406
PNG
(US10780078, Compound DD 297A)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@@]1(Cc2ccc(O)cc2C1)N(C)C
Show InChI InChI=1S/C20H27N3O2S/c1-14(8-15-6-7-26-12-15)22-19(25)21-13-20(23(2)3)10-16-4-5-18(24)9-17(16)11-20/h4-7,9,12,14,24H,8,10-11,13H2,1-3H3,(H2,21,22,25)/t14-,20-/m0/s1
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 5.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM462406
PNG
(US10780078, Compound DD 297A)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@@]1(Cc2ccc(O)cc2C1)N(C)C
Show InChI InChI=1S/C20H27N3O2S/c1-14(8-15-6-7-26-12-15)22-19(25)21-13-20(23(2)3)10-16-4-5-18(24)9-17(16)11-20/h4-7,9,12,14,24H,8,10-11,13H2,1-3H3,(H2,21,22,25)/t14-,20-/m0/s1
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 6.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM462395
PNG
(US10780078, Compound DD 272B)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@@]1(CCc2cc(O)ccc2C1)N(C)C
Show InChI InChI=1S/C21H29N3O2S/c1-15(10-16-7-9-27-13-16)23-20(26)22-14-21(24(2)3)8-6-17-11-19(25)5-4-18(17)12-21/h4-5,7,9,11,13,15,25H,6,8,10,12,14H2,1-3H3,(H2,22,23,26)/t15-,21-/m0/s1
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 36n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM462395
PNG
(US10780078, Compound DD 272B)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@@]1(CCc2cc(O)ccc2C1)N(C)C
Show InChI InChI=1S/C21H29N3O2S/c1-15(10-16-7-9-27-13-16)23-20(26)22-14-21(24(2)3)8-6-17-11-19(25)5-4-18(17)12-21/h4-5,7,9,11,13,15,25H,6,8,10,12,14H2,1-3H3,(H2,22,23,26)/t15-,21-/m0/s1
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 57n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM462406
PNG
(US10780078, Compound DD 297A)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@@]1(Cc2ccc(O)cc2C1)N(C)C
Show InChI InChI=1S/C20H27N3O2S/c1-14(8-15-6-7-26-12-15)22-19(25)21-13-20(23(2)3)10-16-4-5-18(24)9-17(16)11-20/h4-7,9,12,14,24H,8,10-11,13H2,1-3H3,(H2,21,22,25)/t14-,20-/m0/s1
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 68n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM462392
PNG
(US10780078, Compound DD 272A)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@]1(CCc2cc(O)ccc2C1)N(C)C
Show InChI InChI=1S/C21H29N3O2S/c1-15(10-16-7-9-27-13-16)23-20(26)22-14-21(24(2)3)8-6-17-11-19(25)5-4-18(17)12-21/h4-5,7,9,11,13,15,25H,6,8,10,12,14H2,1-3H3,(H2,22,23,26)/t15-,21+/m0/s1
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 100n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM462392
PNG
(US10780078, Compound DD 272A)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@]1(CCc2cc(O)ccc2C1)N(C)C
Show InChI InChI=1S/C21H29N3O2S/c1-15(10-16-7-9-27-13-16)23-20(26)22-14-21(24(2)3)8-6-17-11-19(25)5-4-18(17)12-21/h4-5,7,9,11,13,15,25H,6,8,10,12,14H2,1-3H3,(H2,22,23,26)/t15-,21+/m0/s1
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 140n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM462407
PNG
(US10780078, Compound DD 297B)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@]1(Cc2ccc(O)cc2C1)N(C)C
Show InChI InChI=1S/C20H27N3O2S/c1-14(8-15-6-7-26-12-15)22-19(25)21-13-20(23(2)3)10-16-4-5-18(24)9-17(16)11-20/h4-7,9,12,14,24H,8,10-11,13H2,1-3H3,(H2,21,22,25)/t14-,20+/m0/s1
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 190n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM462407
PNG
(US10780078, Compound DD 297B)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@]1(Cc2ccc(O)cc2C1)N(C)C
Show InChI InChI=1S/C20H27N3O2S/c1-14(8-15-6-7-26-12-15)22-19(25)21-13-20(23(2)3)10-16-4-5-18(24)9-17(16)11-20/h4-7,9,12,14,24H,8,10-11,13H2,1-3H3,(H2,21,22,25)/t14-,20+/m0/s1
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 260n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM462396
PNG
(US10780078, Compound DD 277)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NCC1(Cc2ccccc2C1)N(C)C
Show InChI InChI=1S/C20H27N3OS/c1-15(10-16-8-9-25-13-16)22-19(24)21-14-20(23(2)3)11-17-6-4-5-7-18(17)12-20/h4-9,13,15H,10-12,14H2,1-3H3,(H2,21,22,24)/t15-/m0/s1
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 500n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM462396
PNG
(US10780078, Compound DD 277)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NCC1(Cc2ccccc2C1)N(C)C
Show InChI InChI=1S/C20H27N3OS/c1-15(10-16-8-9-25-13-16)22-19(24)21-14-20(23(2)3)11-17-6-4-5-7-18(17)12-20/h4-9,13,15H,10-12,14H2,1-3H3,(H2,21,22,24)/t15-/m0/s1
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 700n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM462395
PNG
(US10780078, Compound DD 272B)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@@]1(CCc2cc(O)ccc2C1)N(C)C
Show InChI InChI=1S/C21H29N3O2S/c1-15(10-16-7-9-27-13-16)23-20(26)22-14-21(24(2)3)8-6-17-11-19(25)5-4-18(17)12-21/h4-5,7,9,11,13,15,25H,6,8,10,12,14H2,1-3H3,(H2,22,23,26)/t15-,21-/m0/s1
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 840n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM462391
PNG
(US10780078, Compound DD 262 P2)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@@]1(CCc2ccccc2C1)N(C)C
Show InChI InChI=1S/C21H29N3OS/c1-16(12-17-9-11-26-14-17)23-20(25)22-15-21(24(2)3)10-8-18-6-4-5-7-19(18)13-21/h4-7,9,11,14,16H,8,10,12-13,15H2,1-3H3,(H2,22,23,25)/t16-,21-/m0/s1
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 1.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM462391
PNG
(US10780078, Compound DD 262 P2)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@@]1(CCc2ccccc2C1)N(C)C
Show InChI InChI=1S/C21H29N3OS/c1-16(12-17-9-11-26-14-17)23-20(25)22-15-21(24(2)3)10-8-18-6-4-5-7-19(18)13-21/h4-7,9,11,14,16H,8,10,12-13,15H2,1-3H3,(H2,22,23,25)/t16-,21-/m0/s1
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 1.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM462392
PNG
(US10780078, Compound DD 272A)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@]1(CCc2cc(O)ccc2C1)N(C)C
Show InChI InChI=1S/C21H29N3O2S/c1-15(10-16-7-9-27-13-16)23-20(26)22-14-21(24(2)3)8-6-17-11-19(25)5-4-18(17)12-21/h4-5,7,9,11,13,15,25H,6,8,10,12,14H2,1-3H3,(H2,22,23,26)/t15-,21+/m0/s1
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 1.80E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM462407
PNG
(US10780078, Compound DD 297B)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@]1(Cc2ccc(O)cc2C1)N(C)C
Show InChI InChI=1S/C20H27N3O2S/c1-14(8-15-6-7-26-12-15)22-19(25)21-13-20(23(2)3)10-16-4-5-18(24)9-17(16)11-20/h4-7,9,12,14,24H,8,10-11,13H2,1-3H3,(H2,21,22,25)/t14-,20+/m0/s1
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 2.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM462388
PNG
(US10780078, Compound DD 262 P1)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@]1(CCc2ccccc2C1)N(C)C
Show InChI InChI=1S/C21H29N3OS/c1-16(12-17-9-11-26-14-17)23-20(25)22-15-21(24(2)3)10-8-18-6-4-5-7-19(18)13-21/h4-7,9,11,14,16H,8,10,12-13,15H2,1-3H3,(H2,22,23,25)/t16-,21+/m0/s1
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 2.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM462388
PNG
(US10780078, Compound DD 262 P1)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@]1(CCc2ccccc2C1)N(C)C
Show InChI InChI=1S/C21H29N3OS/c1-16(12-17-9-11-26-14-17)23-20(25)22-15-21(24(2)3)10-8-18-6-4-5-7-19(18)13-21/h4-7,9,11,14,16H,8,10,12-13,15H2,1-3H3,(H2,22,23,25)/t16-,21+/m0/s1
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 2.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM462391
PNG
(US10780078, Compound DD 262 P2)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@@]1(CCc2ccccc2C1)N(C)C
Show InChI InChI=1S/C21H29N3OS/c1-16(12-17-9-11-26-14-17)23-20(25)22-15-21(24(2)3)10-8-18-6-4-5-7-19(18)13-21/h4-7,9,11,14,16H,8,10,12-13,15H2,1-3H3,(H2,22,23,25)/t16-,21-/m0/s1
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UniChem
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 7.40E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM462396
PNG
(US10780078, Compound DD 277)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NCC1(Cc2ccccc2C1)N(C)C
Show InChI InChI=1S/C20H27N3OS/c1-15(10-16-8-9-25-13-16)22-19(24)21-14-20(23(2)3)11-17-6-4-5-7-18(17)12-20/h4-9,13,15H,10-12,14H2,1-3H3,(H2,21,22,24)/t15-/m0/s1
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 8.40E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM462388
PNG
(US10780078, Compound DD 262 P1)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@]1(CCc2ccccc2C1)N(C)C
Show InChI InChI=1S/C21H29N3OS/c1-16(12-17-9-11-26-14-17)23-20(25)22-15-21(24(2)3)10-8-18-6-4-5-7-19(18)13-21/h4-7,9,11,14,16H,8,10,12-13,15H2,1-3H3,(H2,22,23,25)/t16-,21+/m0/s1
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 1.40E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored prev...

Bioorg Med Chem Lett 5: 2707-12 (1995)


Article DOI: 10.1016/0960-894X(95)00461-2
BindingDB Entry DOI: 10.7270/Q2XW4GZT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%