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Compile Data Set for Download or QSAR

Found 885 hits with Last Name = 'carter' and Initial = 'l'   
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
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4690
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
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 0.00000600 -82.5n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4689
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCCc2cccs2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1
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 0.0000130 -80.6n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4685
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
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 0.0000150 -80.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4688
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OCC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
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 0.000165 -74.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V]


(Human immunodeficiency virus type 1)		BDBM4689
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCCc2cccs2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1
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 0.000220 -73.5n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM4687
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCOC(=O)NC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H45N3O11S/c1-33(2,13-7-14-43-31(38)34-3)20-36(48(40,41)23-10-11-27-28(17-23)46-21-45-27)18-26(37)25(16-22-8-5-4-6-9-22)35-32(39)47-29-19-44-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,37H,7,12-16,18-21H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,30+/m0/s1
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 0.000240 -73.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V]


(Human immunodeficiency virus type 1)		BDBM4690
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
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 0.000420 -71.8n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V]


(Human immunodeficiency virus type 1)		BDBM4685
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
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 0.000750 -70.4n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M]


(Human immunodeficiency virus type 1)		BDBM4688
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OCC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
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 0.00120 -69.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M]


(Human immunodeficiency virus type 1)		BDBM4690
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
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 0.00170 -68.3n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,I539V]


(Human immunodeficiency virus type 1)		BDBM4685
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
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 0.00200 -67.9n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M]


(Human immunodeficiency virus type 1)		BDBM4689
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCCc2cccs2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1
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 0.00240 -67.4n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,I539V]


(Human immunodeficiency virus type 1)		BDBM4690
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
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 0.00260 -67.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M]


(Human immunodeficiency virus type 1)		BDBM4685
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
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PubMed
 0.00340 -66.6n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,I539V]


(Human immunodeficiency virus type 1)		BDBM4689
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCCc2cccs2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1
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PubMed
 0.00390 -66.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V]


(Human immunodeficiency virus type 1)		BDBM4688
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OCC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
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PubMed
 0.00430 -66.0n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,I539V]


(Human immunodeficiency virus type 1)		BDBM4688
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OCC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
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 0.00460 -65.8n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V]


(Human immunodeficiency virus type 1)		BDBM4687
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCOC(=O)NC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H45N3O11S/c1-33(2,13-7-14-43-31(38)34-3)20-36(48(40,41)23-10-11-27-28(17-23)46-21-45-27)18-26(37)25(16-22-8-5-4-6-9-22)35-32(39)47-29-19-44-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,37H,7,12-16,18-21H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,30+/m0/s1
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 0.0250 -61.5n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,I539V]


(Human immunodeficiency virus type 1)		BDBM4687
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCOC(=O)NC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H45N3O11S/c1-33(2,13-7-14-43-31(38)34-3)20-36(48(40,41)23-10-11-27-28(17-23)46-21-45-27)18-26(37)25(16-22-8-5-4-6-9-22)35-32(39)47-29-19-44-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,37H,7,12-16,18-21H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,30+/m0/s1
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PubMed
 0.0270 -61.3n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M]


(Human immunodeficiency virus type 1)		BDBM4687
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCOC(=O)NC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H45N3O11S/c1-33(2,13-7-14-43-31(38)34-3)20-36(48(40,41)23-10-11-27-28(17-23)46-21-45-27)18-26(37)25(16-22-8-5-4-6-9-22)35-32(39)47-29-19-44-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,37H,7,12-16,18-21H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,30+/m0/s1
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 0.0544 -59.6n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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PubMed
 0.0570 -59.5n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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 0.240n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes

J Med Chem 41: 2872-81 (1998)


Article DOI: 10.1021/jm980083i
BindingDB Entry DOI: 10.7270/Q24F1RFN
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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 0.290n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from Opioid receptor delta 1 of rat brain membranes (DAMGO quenching mu receptor)

J Med Chem 41: 2872-81 (1998)


Article DOI: 10.1021/jm980083i
BindingDB Entry DOI: 10.7270/Q24F1RFN
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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 0.410n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes

J Med Chem 42: 3527-38 (1999)


Article DOI: 10.1021/jm990039i
BindingDB Entry DOI: 10.7270/Q2QR4XSQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50065862
PNG
(22-cyclopropylmethyl-9-phenyl-14-oxa-11,22-diazahe...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45C(Oc1c24)c1[nH]c2c(cccc2c1C[C@@]35O)-c1ccccc1
Show InChI InChI=1S/C32H30N2O3/c35-24-12-11-20-15-25-32(36)16-23-22-8-4-7-21(19-5-2-1-3-6-19)27(22)33-28(23)30-31(32,26(20)29(24)37-30)13-14-34(25)17-18-9-10-18/h1-8,11-12,18,25,30,33,35-36H,9-10,13-17H2/t25-,30?,31+,32-/m1/s1
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 0.460n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes

J Med Chem 41: 2872-81 (1998)


Article DOI: 10.1021/jm980083i
BindingDB Entry DOI: 10.7270/Q24F1RFN
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50065854
PNG
(22-cyclopropylmethyl-9-phenoxy-14-oxa-11,22-diazah...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45C(Oc1c24)c1[nH]c2c(Oc4ccccc4)cccc2c1C[C@@]35O
Show InChI InChI=1S/C32H30N2O4/c35-23-12-11-19-15-25-32(36)16-22-21-7-4-8-24(37-20-5-2-1-3-6-20)27(21)33-28(22)30-31(32,26(19)29(23)38-30)13-14-34(25)17-18-9-10-18/h1-8,11-12,18,25,30,33,35-36H,9-10,13-17H2/t25-,30?,31+,32-/m1/s1
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 0.610n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes

J Med Chem 41: 2872-81 (1998)


Article DOI: 10.1021/jm980083i
BindingDB Entry DOI: 10.7270/Q24F1RFN
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50065854
PNG
(22-cyclopropylmethyl-9-phenoxy-14-oxa-11,22-diazah...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45C(Oc1c24)c1[nH]c2c(Oc4ccccc4)cccc2c1C[C@@]35O
Show InChI InChI=1S/C32H30N2O4/c35-23-12-11-19-15-25-32(36)16-22-21-7-4-8-24(37-20-5-2-1-3-6-20)27(21)33-28(22)30-31(32,26(19)29(23)38-30)13-14-34(25)17-18-9-10-18/h1-8,11-12,18,25,30,33,35-36H,9-10,13-17H2/t25-,30?,31+,32-/m1/s1
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 0.710n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from Opioid receptor delta 1 of rat brain membranes (DAMGO quenching mu receptor)

J Med Chem 41: 2872-81 (1998)


Article DOI: 10.1021/jm980083i
BindingDB Entry DOI: 10.7270/Q24F1RFN
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50123273
PNG
(19-cyclopropylmethyl-(2S,10R)-11-oxa-8,19-diazahex...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1ncccc1C[C@@]35O
Show InChI InChI=1S/C23H24N2O3/c26-16-6-5-14-10-17-23(27)11-15-2-1-8-24-19(15)21-22(23,18(14)20(16)28-21)7-9-25(17)12-13-3-4-13/h1-2,5-6,8,13,17,21,26-27H,3-4,7,9-12H2/t17-,21+,22+,23-/m1/s1
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 0.780n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes

J Med Chem 42: 3527-38 (1999)


Article DOI: 10.1021/jm990039i
BindingDB Entry DOI: 10.7270/Q2QR4XSQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001196
PNG
(CHEMBL610522)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)Cc1cc(cnc21)-c1ccccc1)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C29H28N2O3/c32-22-9-8-19-13-23-29(33)14-20-12-21(18-4-2-1-3-5-18)15-30-25(20)27-28(29,24(19)26(22)34-27)10-11-31(23)16-17-6-7-17/h1-5,8-9,12,15,17,23,27,32-33H,6-7,10-11,13-14,16H2/t23-,27+,28+,29-/m1/s1
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 0.870n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes

J Med Chem 42: 3527-38 (1999)


Article DOI: 10.1021/jm990039i
BindingDB Entry DOI: 10.7270/Q2QR4XSQ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50123273
PNG
(19-cyclopropylmethyl-(2S,10R)-11-oxa-8,19-diazahex...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1ncccc1C[C@@]35O
Show InChI InChI=1S/C23H24N2O3/c26-16-6-5-14-10-17-23(27)11-15-2-1-8-24-19(15)21-22(23,18(14)20(16)28-21)7-9-25(17)12-13-3-4-13/h1-2,5-6,8,13,17,21,26-27H,3-4,7,9-12H2/t17-,21+,22+,23-/m1/s1
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 1.5n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]DAMGO (1.4-3 nM) to rat brain membranes

J Med Chem 42: 3527-38 (1999)


Article DOI: 10.1021/jm990039i
BindingDB Entry DOI: 10.7270/Q2QR4XSQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50065857
PNG
(7-benzyloxy-22-cyclopropylmethyl-14-oxa-11,22-diaz...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45C(Oc1c24)c1[nH]c2ccc(OCc4ccccc4)cc2c1C[C@@]35O
Show InChI InChI=1S/C33H32N2O4/c36-26-11-8-21-14-27-33(37)16-24-23-15-22(38-18-20-4-2-1-3-5-20)9-10-25(23)34-29(24)31-32(33,28(21)30(26)39-31)12-13-35(27)17-19-6-7-19/h1-5,8-11,15,19,27,31,34,36-37H,6-7,12-14,16-18H2/t27-,31?,32+,33-/m1/s1
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 1.70n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes

J Med Chem 41: 2872-81 (1998)


Article DOI: 10.1021/jm980083i
BindingDB Entry DOI: 10.7270/Q24F1RFN
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001190
PNG
(CHEMBL2112576)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)Cc1ccc(nc21)-c1ccccc1)ccc3O |THB:10:9:17:4.5.6|
Show InChI InChI=1S/C29H28N2O3/c32-22-11-9-19-14-23-29(33)15-20-8-10-21(18-4-2-1-3-5-18)30-25(20)27-28(29,24(19)26(22)34-27)12-13-31(23)16-17-6-7-17/h1-5,8-11,17,23,27,32-33H,6-7,12-16H2/t23-,27+,28+,29-/m1/s1
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 1.80n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes

J Med Chem 42: 3527-38 (1999)


Article DOI: 10.1021/jm990039i
BindingDB Entry DOI: 10.7270/Q2QR4XSQ
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50152714
PNG
((R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethy...)
Show SMILES Cc1c(-c2ccc(Cl)s2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F |r|
Show InChI InChI=1S/C24H20ClF2N3O2S/c1-14-22(20-10-11-21(25)33-20)23(31)30(13-19(28)15-6-3-2-4-7-15)24(32)29(14)12-16-17(26)8-5-9-18(16)27/h2-11,19H,12-13,28H2,1H3/t19-/m0/s1
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 2n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]-GnRH as radioliga...

Bioorg Med Chem Lett 14: 4967-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.022
BindingDB Entry DOI: 10.7270/Q2FF3RT4
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50065862
PNG
(22-cyclopropylmethyl-9-phenyl-14-oxa-11,22-diazahe...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45C(Oc1c24)c1[nH]c2c(cccc2c1C[C@@]35O)-c1ccccc1
Show InChI InChI=1S/C32H30N2O3/c35-24-12-11-20-15-25-32(36)16-23-22-8-4-7-21(19-5-2-1-3-6-19)27(22)33-28(23)30-31(32,26(20)29(24)37-30)13-14-34(25)17-18-9-10-18/h1-8,11-12,18,25,30,33,35-36H,9-10,13-17H2/t25-,30?,31+,32-/m1/s1
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 2.10n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from Opioid receptor delta 1 of rat brain membranes (DAMGO quenching mu receptor)

J Med Chem 41: 2872-81 (1998)


Article DOI: 10.1021/jm980083i
BindingDB Entry DOI: 10.7270/Q24F1RFN
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001195
PNG
(CHEMBL610261)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)Cc1cc(cnc21)-c1ccc(Cl)cc1)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C29H27ClN2O3/c30-21-6-3-17(4-7-21)20-11-19-13-29(34)23-12-18-5-8-22(33)26-24(18)28(29,27(35-26)25(19)31-14-20)9-10-32(23)15-16-1-2-16/h3-8,11,14,16,23,27,33-34H,1-2,9-10,12-13,15H2/t23-,27+,28+,29-/m1/s1
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 2.20n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes

J Med Chem 42: 3527-38 (1999)


Article DOI: 10.1021/jm990039i
BindingDB Entry DOI: 10.7270/Q2QR4XSQ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V]


(Human immunodeficiency virus type 1)		BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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 2.30 -50.1n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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 2.5n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]DAMGO (1.4-3 nM) to rat brain membranes

J Med Chem 42: 3527-38 (1999)


Article DOI: 10.1021/jm990039i
BindingDB Entry DOI: 10.7270/Q2QR4XSQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50065858
PNG
(9-benzyloxy-22-cyclopropylmethyl-14-oxa-11,22-diaz...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45C(Oc1c24)c1[nH]c2c(OCc4ccccc4)cccc2c1C[C@@]35O
Show InChI InChI=1S/C33H32N2O4/c36-24-12-11-21-15-26-33(37)16-23-22-7-4-8-25(38-18-20-5-2-1-3-6-20)28(22)34-29(23)31-32(33,27(21)30(24)39-31)13-14-35(26)17-19-9-10-19/h1-8,11-12,19,26,31,34,36-37H,9-10,13-18H2/t26-,31?,32+,33-/m1/s1
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 2.5n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes

J Med Chem 41: 2872-81 (1998)


Article DOI: 10.1021/jm980083i
BindingDB Entry DOI: 10.7270/Q24F1RFN
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50152708
PNG
(3-((R)-2-Amino-2-phenyl-ethyl)-1-(2,6-difluoro-ben...)
Show SMILES Cc1ccc(s1)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O
Show InChI InChI=1S/C25H23F2N3O2S/c1-15-11-12-22(33-15)23-16(2)29(13-18-19(26)9-6-10-20(18)27)25(32)30(24(23)31)14-21(28)17-7-4-3-5-8-17/h3-12,21H,13-14,28H2,1-2H3/t21-/m0/s1
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 3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]-GnRH as radioliga...

Bioorg Med Chem Lett 14: 4967-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.022
BindingDB Entry DOI: 10.7270/Q2FF3RT4
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50065858
PNG
(9-benzyloxy-22-cyclopropylmethyl-14-oxa-11,22-diaz...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45C(Oc1c24)c1[nH]c2c(OCc4ccccc4)cccc2c1C[C@@]35O
Show InChI InChI=1S/C33H32N2O4/c36-24-12-11-21-15-26-33(37)16-23-22-7-4-8-25(38-18-20-5-2-1-3-6-20)28(22)34-29(23)31-32(33,27(21)30(24)39-31)13-14-35(26)17-19-9-10-19/h1-8,11-12,19,26,31,34,36-37H,9-10,13-18H2/t26-,31?,32+,33-/m1/s1
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 3.10n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from Opioid receptor delta 1 of rat brain membranes (DAMGO quenching mu receptor)

J Med Chem 41: 2872-81 (1998)


Article DOI: 10.1021/jm980083i
BindingDB Entry DOI: 10.7270/Q24F1RFN
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50001196
PNG
(CHEMBL610522)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)Cc1cc(cnc21)-c1ccccc1)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C29H28N2O3/c32-22-9-8-19-13-23-29(33)14-20-12-21(18-4-2-1-3-5-18)15-30-25(20)27-28(29,24(19)26(22)34-27)10-11-31(23)16-17-6-7-17/h1-5,8-9,12,15,17,23,27,32-33H,6-7,10-11,13-14,16H2/t23-,27+,28+,29-/m1/s1
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 3.40n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Antagonist potency measured as Ke = [antagonist]/(IC50 ratio-1) against delta opioid receptor from mouse vas deferens (MVD) using DPDPE

J Med Chem 42: 3527-38 (1999)


Article DOI: 10.1021/jm990039i
BindingDB Entry DOI: 10.7270/Q2QR4XSQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001173
PNG
(CHEMBL2112572)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)Cc1cncnc21)ccc3O |THB:10:9:17:4.5.6|
Show InChI InChI=1S/C22H23N3O3/c26-15-4-3-13-7-16-22(27)8-14-9-23-11-24-18(14)20-21(22,17(13)19(15)28-20)5-6-25(16)10-12-1-2-12/h3-4,9,11-12,16,20,26-27H,1-2,5-8,10H2/t16-,20+,21+,22-/m1/s1
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 3.5n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes

J Med Chem 42: 3527-38 (1999)


Article DOI: 10.1021/jm990039i
BindingDB Entry DOI: 10.7270/Q2QR4XSQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50065863
PNG
(22-cyclopropylmethyl-7-[2-(2-pyridyl)-(E)-1-etheny...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45C(Oc1c24)c1[nH]c2ccc(\C=C\c4ccccn4)cc2c1C[C@@]35O
Show InChI InChI=1S/C33H31N3O3/c37-26-11-8-21-16-27-33(38)17-24-23-15-19(6-9-22-3-1-2-13-34-22)7-10-25(23)35-29(24)31-32(33,28(21)30(26)39-31)12-14-36(27)18-20-4-5-20/h1-3,6-11,13,15,20,27,31,35,37-38H,4-5,12,14,16-18H2/b9-6+/t27-,31?,32+,33-/m1/s1
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 3.70n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from Opioid receptor delta 1 of rat brain membranes (DAMGO quenching mu receptor)

J Med Chem 41: 2872-81 (1998)


Article DOI: 10.1021/jm980083i
BindingDB Entry DOI: 10.7270/Q24F1RFN
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50065863
PNG
(22-cyclopropylmethyl-7-[2-(2-pyridyl)-(E)-1-etheny...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45C(Oc1c24)c1[nH]c2ccc(\C=C\c4ccccn4)cc2c1C[C@@]35O
Show InChI InChI=1S/C33H31N3O3/c37-26-11-8-21-16-27-33(38)17-24-23-15-19(6-9-22-3-1-2-13-34-22)7-10-25(23)35-29(24)31-32(33,28(21)30(26)39-31)12-14-36(27)18-20-4-5-20/h1-3,6-11,13,15,20,27,31,35,37-38H,4-5,12,14,16-18H2/b9-6+/t27-,31?,32+,33-/m1/s1
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 4n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes

J Med Chem 41: 2872-81 (1998)


Article DOI: 10.1021/jm980083i
BindingDB Entry DOI: 10.7270/Q24F1RFN
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001173
PNG
(CHEMBL2112572)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)Cc1cncnc21)ccc3O |THB:10:9:17:4.5.6|
Show InChI InChI=1S/C22H23N3O3/c26-15-4-3-13-7-16-22(27)8-14-9-23-11-24-18(14)20-21(22,17(13)19(15)28-20)5-6-25(16)10-12-1-2-12/h3-4,9,11-12,16,20,26-27H,1-2,5-8,10H2/t16-,20+,21+,22-/m1/s1
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 4.20n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]DAMGO (1.4-3 nM) to rat brain membranes

J Med Chem 42: 3527-38 (1999)


Article DOI: 10.1021/jm990039i
BindingDB Entry DOI: 10.7270/Q2QR4XSQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50065857
PNG
(7-benzyloxy-22-cyclopropylmethyl-14-oxa-11,22-diaz...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45C(Oc1c24)c1[nH]c2ccc(OCc4ccccc4)cc2c1C[C@@]35O
Show InChI InChI=1S/C33H32N2O4/c36-26-11-8-21-14-27-33(37)16-24-23-15-22(38-18-20-4-2-1-3-5-20)9-10-25(23)34-29(24)31-32(33,28(21)30(26)39-31)12-13-35(27)17-19-6-7-19/h1-5,8-11,15,19,27,31,34,36-37H,6-7,12-14,16-18H2/t27-,31?,32+,33-/m1/s1
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 4.40n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from Opioid receptor delta 1 of rat brain membranes (DAMGO quenching mu receptor)

J Med Chem 41: 2872-81 (1998)


Article DOI: 10.1021/jm980083i
BindingDB Entry DOI: 10.7270/Q24F1RFN
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50065856
PNG
(22-cyclopropylmethyl-8-phenoxy-14-oxa-11,22-diazah...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45C(Oc1c24)c1[nH]c2cc(Oc4ccccc4)ccc2c1C[C@@]35O
Show InChI InChI=1S/C32H30N2O4/c35-25-11-8-19-14-26-32(36)16-23-22-10-9-21(37-20-4-2-1-3-5-20)15-24(22)33-28(23)30-31(32,27(19)29(25)38-30)12-13-34(26)17-18-6-7-18/h1-5,8-11,15,18,26,30,33,35-36H,6-7,12-14,16-17H2/t26-,30?,31+,32-/m1/s1
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 4.90n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes

J Med Chem 41: 2872-81 (1998)


Article DOI: 10.1021/jm980083i
BindingDB Entry DOI: 10.7270/Q24F1RFN
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50065864
PNG
(22-cyclopropylmethyl-7-phenoxy-14-oxa-11,22-diazah...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45C(Oc1c24)c1[nH]c2ccc(Oc4ccccc4)cc2c1C[C@@]35O
Show InChI InChI=1S/C32H30N2O4/c35-25-11-8-19-14-26-32(36)16-23-22-15-21(37-20-4-2-1-3-5-20)9-10-24(22)33-28(23)30-31(32,27(19)29(25)38-30)12-13-34(26)17-18-6-7-18/h1-5,8-11,15,18,26,30,33,35-36H,6-7,12-14,16-17H2/t26-,30?,31+,32-/m1/s1
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 4.90n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from morphine-insensitive Opioid receptor delta 1 (presence of 50 nM morphine) of rat brain membranes

J Med Chem 41: 2872-81 (1998)


Article DOI: 10.1021/jm980083i
BindingDB Entry DOI: 10.7270/Q24F1RFN
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,I539V]


(Human immunodeficiency virus type 1)		BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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 4.90 -48.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...

Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50132726
PNG
((R)-1-(2,6-difluorobenzyl)-5-(3-methoxyphenyl)-6-m...)
Show SMILES COc1cccc(c1)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@@H](C)N(C)Cc2ccccn2)c1=O |r|
Show InChI InChI=1S/C29H30F2N4O3/c1-19(33(3)17-22-10-5-6-14-32-22)16-35-28(36)27(21-9-7-11-23(15-21)38-4)20(2)34(29(35)37)18-24-25(30)12-8-13-26(24)31/h5-15,19H,16-18H2,1-4H3/t19-/m1/s1
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 5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]-GnRH as radioliga...

Bioorg Med Chem Lett 14: 4967-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.022
BindingDB Entry DOI: 10.7270/Q2FF3RT4
More data for this
Ligand-Target Pair
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