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Compile Data Set for Download or QSAR

Found 1740 hits with Last Name = 'lo' and Initial = 'jl'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141931
PNG
((R)-[(2S,3S)-3-[4-(5-Biphenyl-4-ylmethyl-2-ethyl-2...)
Show SMILES CCn1nc(Cc2ccc(cc2)-c2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](C2CCCCC2)C(O)=O)CC1
Show InChI InChI=1S/C42H51FN4O2/c1-2-47-40(26-38(44-47)24-30-16-18-32(19-17-30)31-10-5-3-6-11-31)33-20-22-45(23-21-33)27-36-28-46(29-39(36)35-14-9-15-37(43)25-35)41(42(48)49)34-12-7-4-8-13-34/h3,5-6,9-11,14-19,25-26,33-34,36,39,41H,2,4,7-8,12-13,20-24,27-29H2,1H3,(H,48,49)/t36-,39+,41+/m0/s1
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PubMed
400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141911
PNG
((R)-2-[(2S,3S)-3-{4-[5-(4-Cyano-benzyl)-2-ethyl-2H...)
Show SMILES CCn1nc(Cc2ccc(cc2)C#N)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show InChI InChI=1S/C35H44FN5O2/c1-5-41-32(19-30(38-41)17-24-9-11-25(20-37)12-10-24)26-13-15-39(16-14-26)21-28-22-40(33(34(42)43)35(2,3)4)23-31(28)27-7-6-8-29(36)18-27/h6-12,18-19,26,28,31,33H,5,13-17,21-23H2,1-4H3,(H,42,43)/t28-,31+,33-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141908
PNG
((R)-2-[(2S,3S)-3-{4-[5-(4-tert-Butyl-benzyl)-2-eth...)
Show SMILES CCn1nc(Cc2ccc(cc2)C(C)(C)C)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show InChI InChI=1S/C38H53FN4O2/c1-8-43-34(22-32(40-43)20-26-12-14-30(15-13-26)37(2,3)4)27-16-18-41(19-17-27)23-29-24-42(35(36(44)45)38(5,6)7)25-33(29)28-10-9-11-31(39)21-28/h9-15,21-22,27,29,33,35H,8,16-20,23-25H2,1-7H3,(H,44,45)/t29-,33+,35-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141905
PNG
((R)-2-[(2S,3S)-3-[4-(5-Biphenyl-4-ylmethyl-2-ethyl...)
Show SMILES CCn1nc(Cc2ccc(cc2)-c2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show InChI InChI=1S/C40H49FN4O2/c1-5-45-37(24-35(42-45)22-28-14-16-30(17-15-28)29-10-7-6-8-11-29)31-18-20-43(21-19-31)25-33-26-44(38(39(46)47)40(2,3)4)27-36(33)32-12-9-13-34(41)23-32/h6-17,23-24,31,33,36,38H,5,18-22,25-27H2,1-4H3,(H,46,47)/t33-,36+,38-/m0/s1
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2.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141978
PNG
((2R,4S)-2-[(2S,3S)-3-[4-(5-Biphenyl-4-ylmethyl-2-e...)
Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(cc3)-c3ccccc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C40H49FN4O2/c1-4-28(3)39(40(46)47)44-26-34(37(27-44)33-12-9-13-35(41)23-33)25-43-20-18-32(19-21-43)38-24-36(42-45(38)5-2)22-29-14-16-31(17-15-29)30-10-7-6-8-11-30/h6-17,23-24,28,32,34,37,39H,4-5,18-22,25-27H2,1-3H3,(H,46,47)/t28-,34-,37+,39+/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141935
PNG
((2R,4R)-2-[(2S,3S)-3-{4-[5-(4-Cyclobutoxy-benzyl)-...)
Show SMILES CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC4CCC4)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C38H51FN4O3/c1-4-26(3)37(38(44)45)42-24-30(35(25-42)29-8-6-9-31(39)21-29)23-41-18-16-28(17-19-41)36-22-32(40-43(36)5-2)20-27-12-14-34(15-13-27)46-33-10-7-11-33/h6,8-9,12-15,21-22,26,28,30,33,35,37H,4-5,7,10-11,16-20,23-25H2,1-3H3,(H,44,45)/t26-,30+,35-,37-/m1/s1
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3.40E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141951
PNG
((R)-2-[(2S,3S)-3-{4-[5-(4-Cyclobutoxy-benzyl)-2-et...)
Show SMILES CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show InChI InChI=1S/C38H51FN4O3/c1-5-43-35(22-31(40-43)20-26-12-14-33(15-13-26)46-32-10-7-11-32)27-16-18-41(19-17-27)23-29-24-42(36(37(44)45)38(2,3)4)25-34(29)28-8-6-9-30(39)21-28/h6,8-9,12-15,21-22,27,29,32,34,36H,5,7,10-11,16-20,23-25H2,1-4H3,(H,44,45)/t29-,34+,36-/m0/s1
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3.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141913
PNG
((2R,4S)-2-[(2S,3S)-3-(4-{2-Ethyl-5-[4-(2,2,2-trifl...)
Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OCC(F)(F)F)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C36H46F4N4O3/c1-4-24(3)34(35(45)46)43-21-28(32(22-43)27-7-6-8-29(37)18-27)20-42-15-13-26(14-16-42)33-19-30(41-44(33)5-2)17-25-9-11-31(12-10-25)47-23-36(38,39)40/h6-12,18-19,24,26,28,32,34H,4-5,13-17,20-23H2,1-3H3,(H,45,46)/t24-,28-,32+,34+/m0/s1
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3.80E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141941
PNG
((2R,4R)-2-[(2S,3S)-3-{4-[5-(4-tert-Butoxy-benzyl)-...)
Show SMILES CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC(C)(C)C)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C38H53FN4O3/c1-7-26(3)36(37(44)45)42-24-30(34(25-42)29-10-9-11-31(39)21-29)23-41-18-16-28(17-19-41)35-22-32(40-43(35)8-2)20-27-12-14-33(15-13-27)46-38(4,5)6/h9-15,21-22,26,28,30,34,36H,7-8,16-20,23-25H2,1-6H3,(H,44,45)/t26-,30+,34-,36-/m1/s1
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5.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141906
PNG
((2R,4S)-2-[(2S,3S)-3-{4-[5-(4-Cyclobutoxy-benzyl)-...)
Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC4CCC4)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C38H51FN4O3/c1-4-26(3)37(38(44)45)42-24-30(35(25-42)29-8-6-9-31(39)21-29)23-41-18-16-28(17-19-41)36-22-32(40-43(36)5-2)20-27-12-14-34(15-13-27)46-33-10-7-11-33/h6,8-9,12-15,21-22,26,28,30,33,35,37H,4-5,7,10-11,16-20,23-25H2,1-3H3,(H,44,45)/t26-,30-,35+,37+/m0/s1
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5.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141973
PNG
(2-[3-{4-[2-Ethyl-5-(4-trifluoromethoxy-benzyl)-2H-...)
Show SMILES CCn1nc(Cc2ccc(OC(F)(F)F)cc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show InChI InChI=1S/C35H44F4N4O3/c1-5-43-31(19-28(40-43)17-23-9-11-29(12-10-23)46-35(37,38)39)24-13-15-41(16-14-24)20-26-21-42(32(33(44)45)34(2,3)4)22-30(26)25-7-6-8-27(36)18-25/h6-12,18-19,24,26,30,32H,5,13-17,20-22H2,1-4H3,(H,44,45)/t26-,30+,32-/m0/s1
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6.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141910
PNG
((2R,4S)-2-[(2S,3S)-3-{4-[2-Ethyl-5-(4-isopropyl-be...)
Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(cc3)C(C)C)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C37H51FN4O2/c1-6-26(5)36(37(43)44)41-23-31(34(24-41)30-9-8-10-32(38)20-30)22-40-17-15-29(16-18-40)35-21-33(39-42(35)7-2)19-27-11-13-28(14-12-27)25(3)4/h8-14,20-21,25-26,29,31,34,36H,6-7,15-19,22-24H2,1-5H3,(H,43,44)/t26-,31-,34+,36+/m0/s1
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8.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141979
PNG
((R)-2-[(2S,3S)-3-{4-[2-Ethyl-5-(4-isopropoxy-benzy...)
Show SMILES CCn1nc(Cc2ccc(OC(C)C)cc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show InChI InChI=1S/C37H51FN4O3/c1-7-42-34(21-31(39-42)19-26-11-13-32(14-12-26)45-25(2)3)27-15-17-40(18-16-27)22-29-23-41(35(36(43)44)37(4,5)6)24-33(29)28-9-8-10-30(38)20-28/h8-14,20-21,25,27,29,33,35H,7,15-19,22-24H2,1-6H3,(H,43,44)/t29-,33+,35-/m0/s1
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9.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141883
PNG
((R)-2-((3S,4S)-3-((4-(3-benzyl-1-ethyl-1H-pyrazol-...)
Show SMILES CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](C(C)C)C(O)=O)CC1 |r|
Show InChI InChI=1S/C33H43FN4O2/c1-4-38-31(19-29(35-38)17-24-9-6-5-7-10-24)25-13-15-36(16-14-25)20-27-21-37(32(23(2)3)33(39)40)22-30(27)26-11-8-12-28(34)18-26/h5-12,18-19,23,25,27,30,32H,4,13-17,20-22H2,1-3H3,(H,39,40)/t27-,30+,32+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141984
PNG
((2R,4S)-2-[(2S,3S)-3-{4-[5-(4-Cyano-benzyl)-2-ethy...)
Show SMILES CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(cc3)C#N)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C35H44FN5O2/c1-4-24(3)34(35(42)43)40-22-29(32(23-40)28-7-6-8-30(36)18-28)21-39-15-13-27(14-16-39)33-19-31(38-41(33)5-2)17-25-9-11-26(20-37)12-10-25/h6-12,18-19,24,27,29,32,34H,4-5,13-17,21-23H2,1-3H3,(H,42,43)/t24-,29+,32-,34-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141972
PNG
((R)-2-[(2S,3S)-3-{4-[5-(3,4-Dimethoxy-benzyl)-2-et...)
Show SMILES CCn1nc(Cc2ccc(OC)c(OC)c2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show InChI InChI=1S/C36H49FN4O4/c1-7-41-31(20-29(38-41)17-24-11-12-32(44-5)33(18-24)45-6)25-13-15-39(16-14-25)21-27-22-40(34(35(42)43)36(2,3)4)23-30(27)26-9-8-10-28(37)19-26/h8-12,18-20,25,27,30,34H,7,13-17,21-23H2,1-6H3,(H,42,43)/t27-,30+,34-/m0/s1
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1.10E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141874
PNG
((R)-2-((3S,4S)-3-((4-(3-benzyl-1-ethyl-1H-pyrazol-...)
Show SMILES CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1 |r|
Show InChI InChI=1S/C34H45FN4O2/c1-5-39-31(20-29(36-39)18-24-10-7-6-8-11-24)25-14-16-37(17-15-25)21-27-22-38(32(33(40)41)34(2,3)4)23-30(27)26-12-9-13-28(35)19-26/h6-13,19-20,25,27,30,32H,5,14-18,21-23H2,1-4H3,(H,40,41)/t27-,30+,32-/m0/s1
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1.40E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141945
PNG
((2R,4S)-2-[(2S,3S)-3-{4-[5-(4-Ethoxy-benzyl)-2-eth...)
Show SMILES CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN(C[C@@H]4c4cccc(F)c4)[C@H]([C@@H](C)CC)C(O)=O)CC3)n(CC)n2)cc1
Show InChI InChI=1S/C36H49FN4O3/c1-5-25(4)35(36(42)43)40-23-29(33(24-40)28-9-8-10-30(37)20-28)22-39-17-15-27(16-18-39)34-21-31(38-41(34)6-2)19-26-11-13-32(14-12-26)44-7-3/h8-14,20-21,25,27,29,33,35H,5-7,15-19,22-24H2,1-4H3,(H,42,43)/t25-,29-,33+,35+/m0/s1
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1.60E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141914
PNG
((2R,4S)-2-[(2S,3S)-3-{4-[5-(3,4-Dimethoxy-benzyl)-...)
Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC)c(OC)c3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C36H49FN4O4/c1-6-24(3)35(36(42)43)40-22-28(31(23-40)27-9-8-10-29(37)19-27)21-39-15-13-26(14-16-39)32-20-30(38-41(32)7-2)17-25-11-12-33(44-4)34(18-25)45-5/h8-12,18-20,24,26,28,31,35H,6-7,13-17,21-23H2,1-5H3,(H,42,43)/t24-,28-,31+,35+/m0/s1
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2.20E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141875
PNG
((2R,3S)-2-[(2S,3S)-3-[4-(5-Benzyl-2-ethyl-2H-pyraz...)
Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccccc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C34H45FN4O2/c1-4-24(3)33(34(40)41)38-22-28(31(23-38)27-12-9-13-29(35)19-27)21-37-16-14-26(15-17-37)32-20-30(36-39(32)5-2)18-25-10-7-6-8-11-25/h6-13,19-20,24,26,28,31,33H,4-5,14-18,21-23H2,1-3H3,(H,40,41)/t24-,28-,31+,33+/m0/s1
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3.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141887
PNG
((2R,4R)-2-[(2S,3S)-3-{4-[5-(3,4-Dimethoxy-benzyl)-...)
Show SMILES CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC)c(OC)c3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C36H49FN4O4/c1-6-24(3)35(36(42)43)40-22-28(31(23-40)27-9-8-10-29(37)19-27)21-39-15-13-26(14-16-39)32-20-30(38-41(32)7-2)17-25-11-12-33(44-4)34(18-25)45-5/h8-12,18-20,24,26,28,31,35H,6-7,13-17,21-23H2,1-5H3,(H,42,43)/t24-,28+,31-,35-/m1/s1
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3.70E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101187
PNG
(2-(2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfo...)
Show SMILES CN(C)C(=O)C(C)(C)c1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C35H46N4O3S/c1-24-20-25(2)22-27(21-24)33-30(31-23-28(13-16-32(31)37-33)35(3,4)34(40)39(5)6)17-19-36-18-9-8-10-26-11-14-29(15-12-26)38-43(7,41)42/h11-16,20-23,36-38H,8-10,17-19H2,1-7H3
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101189
PNG
(CHEMBL49891 | N-{4-[4-(2-{2-(3,5-Dimethyl-phenyl)-...)
Show SMILES CC1CCC(C)N1C(=O)Cc1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C37H48N4O3S/c1-25-20-26(2)22-31(21-25)37-33(17-19-38-18-7-6-8-29-11-14-32(15-12-29)40-45(5,43)44)34-23-30(13-16-35(34)39-37)24-36(42)41-27(3)9-10-28(41)4/h11-16,20-23,27-28,38-40H,6-10,17-19,24H2,1-5H3
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50155363
PNG
(7-Chloro-2-oxo-4-[2-(4-oxo-azetidin-2-yl)-ethoxy]-...)
Show SMILES Cc1cc(cc(C)c1C)-c1c(OCC[C@H]2CC(=O)N2)c2cc(C(=O)Nc3cnsn3)c(Cl)cc2[nH]c1=O
Show InChI InChI=1S/C26H24ClN5O4S/c1-12-6-15(7-13(2)14(12)3)23-24(36-5-4-16-8-22(33)29-16)18-9-17(19(27)10-20(18)30-26(23)35)25(34)31-21-11-28-37-32-21/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,29,33)(H,30,35)(H,31,32,34)/t16-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand


Bioorg Med Chem Lett 14: 5599-603 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.056
BindingDB Entry DOI: 10.7270/Q20V8C8D
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101170
PNG
(2-(2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfo...)
Show SMILES CN(C)C(=O)Cc1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C33H42N4O3S/c1-23-18-24(2)20-27(19-23)33-29(30-21-26(11-14-31(30)35-33)22-32(38)37(3)4)15-17-34-16-7-6-8-25-9-12-28(13-10-25)36-41(5,39)40/h9-14,18-21,34-36H,6-8,15-17,22H2,1-5H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101192
PNG
(CHEMBL45597 | N-[4-(4-{2-[5-(1,1-Dimethyl-2-morpho...)
Show SMILES Cc1cc(C)cc(c1)-c1[nH]c2ccc(cc2c1CCNCCCCc1ccc(NS(C)(=O)=O)cc1)C(C)(C)C(=O)N1CCOCC1
Show InChI InChI=1S/C37H48N4O4S/c1-26-22-27(2)24-29(23-26)35-32(15-17-38-16-7-6-8-28-9-12-31(13-10-28)40-46(5,43)44)33-25-30(11-14-34(33)39-35)37(3,4)36(42)41-18-20-45-21-19-41/h9-14,22-25,38-40H,6-8,15-21H2,1-5H3
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n/an/a 0.120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50141904
PNG
((R)-2-[(2S,3S)-3-[4-(2-Ethyl-5-naphthalen-2-ylmeth...)
Show SMILES CCn1nc(Cc2ccc3ccccc3c2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show InChI InChI=1S/C38H47FN4O2/c1-5-43-35(22-33(40-43)20-26-13-14-27-9-6-7-10-29(27)19-26)28-15-17-41(18-16-28)23-31-24-42(36(37(44)45)38(2,3)4)25-34(31)30-11-8-12-32(39)21-30/h6-14,19,21-22,28,31,34,36H,5,15-18,20,23-25H2,1-4H3,(H,44,45)/t31-,34+,36-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101184
PNG
(CHEMBL47761 | N-[4-(4-{2-[5-(1,1-Dimethyl-2-oxo-2-...)
Show SMILES Cc1cc(C)cc(c1)-c1[nH]c2ccc(cc2c1CCNCCCCc1ccc(NS(C)(=O)=O)cc1)C(C)(C)C(=O)N1CCCC1
Show InChI InChI=1S/C37H48N4O3S/c1-26-22-27(2)24-29(23-26)35-32(17-19-38-18-7-6-10-28-11-14-31(15-12-28)40-45(5,43)44)33-25-30(13-16-34(33)39-35)37(3,4)36(42)41-20-8-9-21-41/h11-16,22-25,38-40H,6-10,17-21H2,1-5H3
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101195
PNG
(CHEMBL47862 | N-[4-(4-{2-[2-(3,5-Dimethyl-phenyl)-...)
Show SMILES Cc1cc(C)cc(c1)-c1[nH]c2ccc(cc2c1CCNCCCCc1ccc(NS(C)(=O)=O)cc1)C(=O)N1CCCC1
Show InChI InChI=1S/C34H42N4O3S/c1-24-20-25(2)22-28(21-24)33-30(31-23-27(11-14-32(31)36-33)34(39)38-18-6-7-19-38)15-17-35-16-5-4-8-26-9-12-29(13-10-26)37-42(3,40)41/h9-14,20-23,35-37H,4-8,15-19H2,1-3H3
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50141937
PNG
((2R,4R)-2-[(2S,3S)-3-[4-(2-Ethyl-5-naphthalen-2-yl...)
Show SMILES CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc4ccccc4c3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C38H47FN4O2/c1-4-26(3)37(38(44)45)42-24-32(35(25-42)31-11-8-12-33(39)21-31)23-41-17-15-29(16-18-41)36-22-34(40-43(36)5-2)20-27-13-14-28-9-6-7-10-30(28)19-27/h6-14,19,21-22,26,29,32,35,37H,4-5,15-18,20,23-25H2,1-3H3,(H,44,45)/t26-,32+,35-,37-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50141946
PNG
((2R,4R)-2-[(2S,3S)-3-[4-(2-Ethyl-5-naphthalen-1-yl...)
Show SMILES CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3cccc4ccccc34)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C38H47FN4O2/c1-4-26(3)37(38(44)45)42-24-31(35(25-42)29-13-9-14-32(39)20-29)23-41-18-16-28(17-19-41)36-22-33(40-43(36)5-2)21-30-12-8-11-27-10-6-7-15-34(27)30/h6-15,20,22,26,28,31,35,37H,4-5,16-19,21,23-25H2,1-3H3,(H,44,45)/t26-,31+,35-,37-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50141948
PNG
((R)-2-[(2S,3S)-3-[4-(2-Ethyl-5-naphthalen-1-ylmeth...)
Show SMILES CCn1nc(Cc2cccc3ccccc23)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show InChI InChI=1S/C38H47FN4O2/c1-5-43-35(22-32(40-43)21-29-12-8-11-26-10-6-7-15-33(26)29)27-16-18-41(19-17-27)23-30-24-42(36(37(44)45)38(2,3)4)25-34(30)28-13-9-14-31(39)20-28/h6-15,20,22,27,30,34,36H,5,16-19,21,23-25H2,1-4H3,(H,44,45)/t30-,34+,36-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50141990
PNG
((R)-Cyclohexyl-[(2S,3S)-3-{4-[5-(4-cyclopropoxy-be...)
Show SMILES CCn1nc(Cc2ccc(OC3CC3)cc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](C2CCCCC2)C(O)=O)CC1
Show InChI InChI=1S/C39H51FN4O3/c1-2-44-37(23-33(41-44)21-27-11-13-34(14-12-27)47-35-15-16-35)28-17-19-42(20-18-28)24-31-25-43(26-36(31)30-9-6-10-32(40)22-30)38(39(45)46)29-7-4-3-5-8-29/h6,9-14,22-23,28-29,31,35-36,38H,2-5,7-8,15-21,24-26H2,1H3,(H,45,46)/t31-,36+,38+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101200
PNG
(2-(3,5-Dimethyl-phenyl)-3-[2-(4-pyridin-3-yl-butyl...)
Show SMILES CCN(C1CCCCC1)C(=O)c1ccc2[nH]c(c(CCNCCCCc3cccnc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C36H46N4O/c1-4-40(31-13-6-5-7-14-31)36(41)29-15-16-34-33(24-29)32(35(39-34)30-22-26(2)21-27(3)23-30)17-20-37-18-9-8-11-28-12-10-19-38-25-28/h10,12,15-16,19,21-25,31,37,39H,4-9,11,13-14,17-18,20H2,1-3H3
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat Gonadotropin-releasing hormone receptor.


Bioorg Med Chem Lett 11: 1727-31 (2001)


BindingDB Entry DOI: 10.7270/Q2FQ9VW9
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101165
PNG
(CHEMBL239108 | N-[4-(4-{2-[2-(3,5-Dimethyl-phenyl)...)
Show SMILES CC1CCC(C)N1C(=O)c1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C36H46N4O3S/c1-24-20-25(2)22-30(21-24)35-32(17-19-37-18-7-6-8-28-11-14-31(15-12-28)39-44(5,42)43)33-23-29(13-16-34(33)38-35)36(41)40-26(3)9-10-27(40)4/h11-16,20-23,26-27,37-39H,6-10,17-19H2,1-5H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101191
PNG
(CHEMBL300045 | N-[4-(4-{2-[2-(3,5-Dimethyl-phenyl)...)
Show SMILES Cc1cc(C)cc(c1)-c1[nH]c2ccc(cc2c1CCNCCCCc1ccc(NS(C)(=O)=O)cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C34H42N4O4S/c1-24-20-25(2)22-28(21-24)33-30(31-23-27(9-12-32(31)36-33)34(39)38-16-18-42-19-17-38)13-15-35-14-5-4-6-26-7-10-29(11-8-26)37-43(3,40)41/h7-12,20-23,35-37H,4-6,13-19H2,1-3H3
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101171
PNG
(2-(2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfo...)
Show SMILES CCN(CC)C(=O)C(C)c1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C36H48N4O3S/c1-7-40(8-2)36(41)27(5)29-14-17-34-33(24-29)32(35(38-34)30-22-25(3)21-26(4)23-30)18-20-37-19-10-9-11-28-12-15-31(16-13-28)39-44(6,42)43/h12-17,21-24,27,37-39H,7-11,18-20H2,1-6H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101188
PNG
(2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfonyl...)
Show SMILES CCN(CC)C(=O)c1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C34H44N4O3S/c1-6-38(7-2)34(39)27-13-16-32-31(23-27)30(33(36-32)28-21-24(3)20-25(4)22-28)17-19-35-18-9-8-10-26-11-14-29(15-12-26)37-42(5,40)41/h11-16,20-23,35-37H,6-10,17-19H2,1-5H3
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101194
PNG
(2-(2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfo...)
Show SMILES CCN(CC)C(=O)Cc1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C35H46N4O3S/c1-6-39(7-2)34(40)24-28-13-16-33-32(23-28)31(35(37-33)29-21-25(3)20-26(4)22-29)17-19-36-18-9-8-10-27-11-14-30(15-12-27)38-43(5,41)42/h11-16,20-23,36-38H,6-10,17-19,24H2,1-5H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101164
PNG
(CHEMBL295152 | N-{4-[4-(2-{2-(3,5-Dimethyl-phenyl)...)
Show SMILES CC1CCC(C)N1C(=O)C(C)(C)c1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C39H52N4O3S/c1-26-22-27(2)24-31(23-26)37-34(19-21-40-20-9-8-10-30-13-16-33(17-14-30)42-47(7,45)46)35-25-32(15-18-36(35)41-37)39(5,6)38(44)43-28(3)11-12-29(43)4/h13-18,22-25,28-29,40-42H,8-12,19-21H2,1-7H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101169
PNG
(2-(2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfo...)
Show SMILES CCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C37H50N4O3S/c1-8-41(9-2)36(42)37(5,6)30-15-18-34-33(25-30)32(35(39-34)29-23-26(3)22-27(4)24-29)19-21-38-20-11-10-12-28-13-16-31(17-14-28)40-45(7,43)44/h13-18,22-25,38-40H,8-12,19-21H2,1-7H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046798
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1
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n/an/a 0.240n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against monkey plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50141888
PNG
((2R,4S)-2-[(2S,3S)-3-{4-[5-(4-tert-Butyl-benzyl)-2...)
Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(cc3)C(C)(C)C)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C38H53FN4O2/c1-7-26(3)36(37(44)45)42-24-30(34(25-42)29-10-9-11-32(39)21-29)23-41-18-16-28(17-19-41)35-22-33(40-43(35)8-2)20-27-12-14-31(15-13-27)38(4,5)6/h9-15,21-22,26,28,30,34,36H,7-8,16-20,23-25H2,1-6H3,(H,44,45)/t26-,30-,34+,36+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50155355
PNG
(7-Chloro-2-oxo-4-[2-(5-oxo-pyrrolidin-2-yl)-ethoxy...)
Show SMILES Cc1cc(cc(C)c1C)-c1c(OCC[C@H]2CCC(=O)N2)c2cc(C(=O)Nc3cnsn3)c(Cl)cc2[nH]c1=O
Show InChI InChI=1S/C27H26ClN5O4S/c1-13-8-16(9-14(2)15(13)3)24-25(37-7-6-17-4-5-23(34)30-17)19-10-18(20(28)11-21(19)31-27(24)36)26(35)32-22-12-29-38-33-22/h8-12,17H,4-7H2,1-3H3,(H,30,34)(H,31,36)(H,32,33,35)/t17-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand


Bioorg Med Chem Lett 14: 5599-603 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.056
BindingDB Entry DOI: 10.7270/Q20V8C8D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50141910
PNG
((2R,4S)-2-[(2S,3S)-3-{4-[2-Ethyl-5-(4-isopropyl-be...)
Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(cc3)C(C)C)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C37H51FN4O2/c1-6-26(5)36(37(43)44)41-23-31(34(24-41)30-9-8-10-32(38)20-30)22-40-17-15-29(16-18-40)35-21-33(39-42(35)7-2)19-27-11-13-28(14-12-27)25(3)4/h8-14,20-21,25-26,29,31,34,36H,6-7,15-19,22-24H2,1-5H3,(H,43,44)/t26-,31-,34+,36+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50141912
PNG
((2R,4S)-2-[(2S,3S)-3-{4-[5-(4-Cyclopropoxy-benzyl)...)
Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC4CC4)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C37H49FN4O3/c1-4-25(3)36(37(43)44)41-23-29(34(24-41)28-7-6-8-30(38)20-28)22-40-17-15-27(16-18-40)35-21-31(39-42(35)5-2)19-26-9-11-32(12-10-26)45-33-13-14-33/h6-12,20-21,25,27,29,33-34,36H,4-5,13-19,22-24H2,1-3H3,(H,43,44)/t25-,29-,34+,36+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50141915
PNG
((2R,4S)-2-[(2S,3S)-3-{4-[2-Ethyl-5-(4-methyl-benzy...)
Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(C)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C35H47FN4O2/c1-5-25(4)34(35(41)42)39-22-29(32(23-39)28-8-7-9-30(36)19-28)21-38-16-14-27(15-17-38)33-20-31(37-40(33)6-2)18-26-12-10-24(3)11-13-26/h7-13,19-20,25,27,29,32,34H,5-6,14-18,21-23H2,1-4H3,(H,41,42)/t25-,29-,32+,34+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50141925
PNG
((R)-2-[(2S,3S)-3-[4-(5-Biphenyl-4-ylmethyl-2-ethyl...)
Show SMILES CCn1nc(Cc2ccc(cc2)-c2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](C(C)C)C(O)=O)CC1
Show InChI InChI=1S/C39H47FN4O2/c1-4-44-37(23-35(41-44)21-28-13-15-30(16-14-28)29-9-6-5-7-10-29)31-17-19-42(20-18-31)24-33-25-43(38(27(2)3)39(45)46)26-36(33)32-11-8-12-34(40)22-32/h5-16,22-23,27,31,33,36,38H,4,17-21,24-26H2,1-3H3,(H,45,46)/t33-,36+,38+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50141931
PNG
((R)-[(2S,3S)-3-[4-(5-Biphenyl-4-ylmethyl-2-ethyl-2...)
Show SMILES CCn1nc(Cc2ccc(cc2)-c2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](C2CCCCC2)C(O)=O)CC1
Show InChI InChI=1S/C42H51FN4O2/c1-2-47-40(26-38(44-47)24-30-16-18-32(19-17-30)31-10-5-3-6-11-31)33-20-22-45(23-21-33)27-36-28-46(29-39(36)35-14-9-15-37(43)25-35)41(42(48)49)34-12-7-4-8-13-34/h3,5-6,9-11,14-19,25-26,33-34,36,39,41H,2,4,7-8,12-13,20-24,27-29H2,1H3,(H,48,49)/t36-,39+,41+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101167
PNG
(2-(2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfo...)
Show SMILES CCOC(=O)C(C)(C)c1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C35H45N3O4S/c1-7-42-34(39)35(4,5)28-13-16-32-31(23-28)30(33(37-32)27-21-24(2)20-25(3)22-27)17-19-36-18-9-8-10-26-11-14-29(15-12-26)38-43(6,40)41/h11-16,20-23,36-38H,7-10,17-19H2,1-6H3
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
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