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Compile Data Set for Download or QSAR

Found 103 hits with Last Name = 'kilburn' and Initial = 'r'   
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))
BDBM50179771
PNG
(3-(3,5-bis-trifluoromethyl-phenyl)-1-[4-(2-oxa-8-a...)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1 |wU:20.21,wD:23.28,(6.45,-8.51,;5.13,-9.29,;4.34,-7.96,;5.91,-10.61,;3.8,-10.07,;2.46,-9.32,;1.15,-10.11,;1.15,-11.64,;2.49,-12.4,;3.82,-11.62,;2.5,-13.94,;2.49,-15.48,;4.04,-13.94,;.96,-13.95,;-.36,-9.8,;-1,-8.4,;-2.53,-8.57,;-2.84,-10.08,;-1.5,-10.84,;-1.33,-12.37,;-4.16,-10.86,;-2.83,-11.64,;-2.83,-13.18,;-4.16,-13.94,;-5.49,-13.18,;-5.49,-11.64,;-4.16,-15.48,;-5.5,-16.25,;-5.5,-17.78,;-4.18,-18.55,;-5.51,-19.32,;-5.2,-20.82,;-3.67,-20.99,;-3.04,-19.59,;-2.83,-17.79,;-2.83,-16.24,;-5.51,-10.09,;-5.51,-8.54,;-6.85,-7.77,;-8.19,-8.55,;-8.18,-10.1,;-6.84,-10.87,)|
Show InChI InChI=1S/C32H36F6N2O2/c33-31(34,35)24-18-22(19-25(20-24)32(36,37)38)27-8-14-40(28(27)41)30(23-4-2-1-3-5-23)9-6-26(7-10-30)39-15-11-29(12-16-39)13-17-42-21-29/h1-5,18-20,26-27H,6-17,21H2/t26-,27?,30-
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327n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179768
PNG
(3-(3,5-bis-trifluoromethyl-phenyl)-3-methyl-1-[4-(...)
Show SMILES CC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:7.7,wD:10.14,(21.57,7.05,;20.81,5.71,;20.17,7.11,;18.64,6.94,;18.33,5.43,;19.67,4.67,;19.84,3.14,;17.01,4.65,;18.34,3.87,;18.34,2.33,;17.01,1.57,;15.68,2.33,;15.68,3.87,;17.01,.03,;15.67,-.74,;15.67,-2.27,;16.99,-3.05,;15.66,-3.81,;15.97,-5.32,;17.5,-5.49,;18.13,-4.08,;18.34,-2.28,;18.34,-.74,;15.66,5.42,;15.66,6.97,;14.32,7.75,;12.98,6.96,;12.99,5.41,;14.33,4.64,;22.32,5.4,;23.63,6.19,;24.97,5.43,;24.99,3.89,;23.66,3.11,;22.32,3.87,;23.67,1.57,;23.66,.03,;25.21,1.57,;22.13,1.56,;26.3,6.22,;27.62,7,;25.51,7.56,;27.09,4.9,)|
Show InChI InChI=1S/C33H38F6N2O2/c1-29(24-19-25(32(34,35)36)21-26(20-24)33(37,38)39)11-17-41(28(29)42)31(23-5-3-2-4-6-23)9-7-27(8-10-31)40-15-12-30(13-16-40)14-18-43-22-30/h2-6,19-21,27H,7-18,22H2,1H3/t27-,29?,31-
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364n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179773
PNG
(2-(3,5-bis-trifluoromethyl-phenyl)-N-[4-(2-oxa-8-a...)
Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(-1.44,6.48,;-1.42,4.94,;-2.75,4.16,;-2.74,2.62,;-4.09,4.92,;-5.41,4.15,;-4.09,3.37,;-4.09,1.83,;-5.41,1.07,;-6.74,1.83,;-6.74,3.37,;-5.41,-.47,;-6.75,-1.24,;-6.75,-2.78,;-5.43,-3.55,;-6.77,-4.31,;-6.45,-5.82,;-4.92,-5.99,;-4.29,-4.59,;-4.09,-2.79,;-4.08,-1.24,;-6.76,4.92,;-6.76,6.47,;-8.1,7.24,;-9.44,6.46,;-9.43,4.9,;-8.09,4.14,;-.08,4.18,;1.23,4.97,;2.57,4.22,;2.59,2.67,;1.26,1.89,;-.08,2.65,;1.27,.35,;1.26,-1.18,;2.81,.35,;-.27,.34,;3.9,5,;5.22,5.79,;3.11,6.33,;4.68,3.68,)|
Show InChI InChI=1S/C31H36F6N2O2/c1-21(22-17-24(30(32,33)34)19-25(18-22)31(35,36)37)27(40)38-29(23-5-3-2-4-6-23)9-7-26(8-10-29)39-14-11-28(12-15-39)13-16-41-20-28/h2-6,17-19,21,26H,7-16,20H2,1H3,(H,38,40)/t21?,26-,29-
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787n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179772
PNG
(3-(3,5-bis-trifluoromethyl-phenyl)-1-[4-(2-oxa-8-a...)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1 |wU:21.22,wD:24.29,(25.64,-8.51,;24.32,-9.29,;23.54,-7.97,;25.11,-10.61,;23,-10.08,;21.66,-9.32,;20.34,-10.11,;20.35,-11.65,;21.68,-12.4,;23.01,-11.62,;21.7,-13.94,;21.68,-15.48,;23.24,-13.94,;20.16,-13.95,;18.99,-9.37,;18.99,-7.83,;17.66,-7.05,;16.33,-7.83,;16.33,-9.37,;17.66,-10.13,;17.68,-11.67,;15.01,-10.15,;16.34,-10.93,;16.34,-12.47,;15.01,-13.23,;13.68,-12.47,;13.68,-10.93,;15.01,-14.77,;13.67,-15.54,;13.67,-17.07,;15,-17.85,;13.66,-18.61,;13.97,-20.12,;15.5,-20.29,;16.13,-18.88,;16.34,-17.08,;16.34,-15.54,;13.67,-9.38,;13.67,-7.83,;12.32,-7.06,;10.98,-7.84,;10.99,-9.4,;12.34,-10.16,)|
Show InChI InChI=1S/C33H38F6N2O2/c34-32(35,36)25-19-23(20-26(21-25)33(37,38)39)28-7-4-15-41(29(28)42)31(24-5-2-1-3-6-24)10-8-27(9-11-31)40-16-12-30(13-17-40)14-18-43-22-30/h1-3,5-6,19-21,27-28H,4,7-18,22H2/t27-,28?,31-
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798n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179770
PNG
(3-(3,5-bis-trifluoromethyl-phenyl)-3-hydroxy-1-[4-...)
Show SMILES OC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:7.7,wD:10.14,(-.05,5.3,;-1.13,4.2,;-1.77,5.6,;-3.3,5.43,;-3.61,3.92,;-2.27,3.16,;-2.1,1.63,;-4.93,3.14,;-3.6,2.36,;-3.6,.82,;-4.93,.06,;-6.26,.82,;-6.26,2.36,;-4.93,-1.48,;-6.27,-2.25,;-6.27,-3.78,;-4.95,-4.55,;-6.28,-5.32,;-5.97,-6.82,;-4.44,-6.99,;-3.81,-5.59,;-3.6,-3.79,;-3.6,-2.24,;-6.28,3.91,;-6.28,5.46,;-7.62,6.23,;-8.96,5.45,;-8.95,3.9,;-7.61,3.13,;.38,3.89,;1.69,4.68,;3.03,3.93,;3.05,2.38,;1.72,1.6,;.38,2.36,;1.73,.06,;1.72,-1.48,;3.27,.06,;.19,.05,;4.36,4.71,;5.68,5.49,;3.57,6.04,;5.14,3.39,)|
Show InChI InChI=1S/C32H36F6N2O3/c33-31(34,35)24-18-23(19-25(20-24)32(36,37)38)30(42)12-16-40(27(30)41)29(22-4-2-1-3-5-22)8-6-26(7-9-29)39-14-10-28(11-15-39)13-17-43-21-28/h1-5,18-20,26,42H,6-17,21H2/t26-,29-,30?
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862n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179769
PNG
(3-(3,5-bis-trifluoromethyl-phenyl)-3-methoxy-1-[4-...)
Show SMILES COC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:8.8,wD:11.15,(-3.15,-27.7,;-2.75,-29.19,;-3.83,-30.29,;-4.47,-28.88,;-6,-29.06,;-6.31,-30.57,;-4.97,-31.33,;-4.8,-32.86,;-7.63,-31.34,;-6.3,-32.12,;-6.3,-33.66,;-7.63,-34.42,;-8.96,-33.66,;-8.96,-32.12,;-7.63,-35.96,;-8.97,-36.73,;-8.97,-38.27,;-7.65,-39.04,;-8.98,-39.8,;-8.67,-41.31,;-7.14,-41.48,;-6.51,-40.08,;-6.3,-38.28,;-6.3,-36.73,;-8.98,-30.57,;-8.98,-29.02,;-10.32,-28.25,;-11.67,-29.03,;-11.65,-30.59,;-10.31,-31.35,;-2.32,-30.6,;-1.01,-29.81,;.33,-30.56,;.35,-32.11,;-.98,-32.89,;-2.32,-32.13,;-.97,-34.43,;-.98,-35.96,;.57,-34.43,;-2.51,-34.44,;1.66,-29.78,;2.98,-28.99,;.87,-28.45,;2.45,-31.1,)|
Show InChI InChI=1S/C33H38F6N2O3/c1-43-31(24-19-25(32(34,35)36)21-26(20-24)33(37,38)39)13-17-41(28(31)42)30(23-5-3-2-4-6-23)9-7-27(8-10-30)40-15-11-29(12-16-40)14-18-44-22-29/h2-6,19-21,27H,7-18,22H2,1H3/t27-,30-,31?
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947n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179777
PNG
(3-(3,5-bis(trifluoromethyl)phenyl)-1-((1r,4r)-4-(d...)
Show SMILES CN(C)[C@H]1CC[C@@](CC1)(N1CCC(C1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1 |wU:6.9,wD:3.2,(12.76,-1.5,;14.09,-.73,;15.43,-1.5,;14.09,.81,;15.42,1.57,;15.42,3.11,;14.09,3.89,;12.76,3.11,;12.76,1.57,;15.42,4.67,;15.72,6.18,;17.25,6.35,;17.89,4.95,;16.76,3.91,;16.93,2.38,;19.4,4.64,;20.72,5.43,;22.06,4.67,;22.07,3.12,;20.74,2.34,;19.41,3.1,;20.76,.8,;20.74,-.73,;22.3,.8,;19.22,.8,;23.38,5.46,;24.7,6.24,;22.6,6.78,;24.17,4.13,;12.75,4.66,;12.75,6.21,;11.4,6.98,;10.06,6.2,;10.07,4.64,;11.42,3.88,)|
Show InChI InChI=1S/C26H28F6N2O/c1-33(2)21-8-11-24(12-9-21,18-6-4-3-5-7-18)34-13-10-22(23(34)35)17-14-19(25(27,28)29)16-20(15-17)26(30,31)32/h3-7,14-16,21-22H,8-13H2,1-2H3/t21-,22?,24-
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984n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50137257
PNG
(1-[4-((S)-1-Amino-2-oxo-2-thiazolidin-3-yl-ethyl)-...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)Nc1ccc(I)cc1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:18.20,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.74,-6.16,;5.74,-7.7,;7.07,-8.47,;8.41,-7.7,;9.74,-8.47,;8.4,-6.14,;7.07,-5.39,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C18H25IN4O2S/c19-13-3-7-15(8-4-13)22-18(25)21-14-5-1-12(2-6-14)16(20)17(24)23-9-10-26-11-23/h3-4,7-8,12,14,16H,1-2,5-6,9-11,20H2,(H2,21,22,25)/t12-,14-,16-/m0/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179778
PNG
(4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-3...)
Show SMILES CC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:7.7,wD:10.14,(-1.74,-10.05,;-2.5,-11.39,;-3.14,-9.98,;-4.67,-10.16,;-4.98,-11.67,;-3.64,-12.43,;-3.47,-13.96,;-6.3,-12.44,;-4.97,-13.22,;-4.97,-14.76,;-6.3,-15.52,;-7.63,-14.76,;-7.63,-13.22,;-6.3,-17.06,;-7.64,-17.84,;-7.64,-19.39,;-6.3,-20.15,;-4.97,-19.37,;-3.63,-20.14,;-4.97,-17.84,;-6.29,-21.69,;-7.63,-22.46,;-7.62,-24,;-6.28,-24.77,;-4.95,-23.98,;-4.96,-22.45,;-7.65,-11.67,;-7.65,-10.12,;-8.99,-9.35,;-10.33,-10.13,;-10.32,-11.69,;-8.98,-12.45,;-.99,-11.7,;.32,-10.91,;1.66,-11.66,;1.68,-13.21,;.35,-13.99,;-.99,-13.23,;.36,-15.53,;.35,-17.06,;1.9,-15.53,;-1.18,-15.54,;2.99,-10.88,;4.31,-10.09,;2.2,-9.55,;3.78,-12.2,)|
Show InChI InChI=1S/C35H35F6N3O2/c1-32(25-20-26(34(36,37)38)22-27(21-25)35(39,40)41)16-17-44(31(32)46)33(24-8-4-2-5-9-24)14-12-28(13-15-33)42-18-19-43(30(45)23-42)29-10-6-3-7-11-29/h2-11,20-22,28H,12-19,23H2,1H3/t28-,32?,33-
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1.95E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179774
PNG
(4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-2...)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1 |wU:20.21,wD:23.28,(4.25,-27.42,;2.93,-28.2,;2.14,-26.88,;3.71,-29.53,;1.6,-28.99,;.26,-28.24,;-1.06,-29.02,;-1.05,-30.56,;.29,-31.32,;1.62,-30.54,;.3,-32.86,;.29,-34.39,;1.84,-32.86,;-1.24,-32.87,;-2.56,-28.72,;-3.2,-27.31,;-4.73,-27.49,;-5.04,-29,;-3.7,-29.76,;-3.53,-31.29,;-6.36,-29.77,;-5.03,-30.55,;-5.03,-32.09,;-6.36,-32.85,;-7.69,-32.09,;-7.69,-30.55,;-6.36,-34.39,;-7.7,-35.17,;-7.7,-36.72,;-6.36,-37.48,;-5.03,-36.7,;-3.7,-37.47,;-5.03,-35.17,;-6.36,-39.02,;-7.69,-39.79,;-7.68,-41.33,;-6.35,-42.1,;-5.01,-41.31,;-5.02,-39.78,;-7.71,-29,;-7.71,-27.45,;-9.05,-26.68,;-10.39,-27.46,;-10.38,-29.02,;-9.04,-29.78,)|
Show InChI InChI=1S/C34H33F6N3O2/c35-33(36,37)25-19-23(20-26(21-25)34(38,39)40)29-13-16-43(31(29)45)32(24-7-3-1-4-8-24)14-11-27(12-15-32)41-17-18-42(30(44)22-41)28-9-5-2-6-10-28/h1-10,19-21,27,29H,11-18,22H2/t27-,29?,32-
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2.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50137261
PNG
(CHEMBL25211 | N-[4-((S)-1-Amino-2-oxo-2-thiazolidi...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H](N)C(=O)N1CCSC1 |wU:22.24,4.7,1.0,(4.31,-7.01,;4.31,-5.47,;4.31,-3.92,;2.98,-3.15,;1.65,-3.92,;1.65,-5.47,;2.98,-6.24,;.31,-3.13,;-1.02,-3.9,;-.25,-5.25,;-2.37,-4.68,;-1.79,-2.56,;-1.02,-1.23,;-1.79,.11,;-3.34,.11,;-4.12,1.44,;-5.67,1.44,;-5.67,-.1,;-5.67,2.97,;-7.21,1.44,;-4.11,-1.23,;-3.34,-2.56,;5.64,-6.24,;5.64,-7.78,;6.97,-5.47,;6.97,-3.92,;8.3,-6.24,;9.64,-5.47,;10.79,-6.5,;10.15,-7.9,;8.62,-7.74,)|
Show InChI InChI=1S/C18H24F3N3O4S2/c19-18(20,21)28-14-5-7-15(8-6-14)30(26,27)23-13-3-1-12(2-4-13)16(22)17(25)24-9-10-29-11-24/h5-8,12-13,16,23H,1-4,9-11,22H2/t12-,13-,16-/m0/s1
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2.80E+3n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179775
PNG
(4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-3...)
Show SMILES CC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1Cl)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:7.7,wD:10.14,(21.77,-10.25,;21.01,-11.59,;20.37,-10.19,;18.84,-10.36,;18.53,-11.87,;19.87,-12.63,;20.05,-14.16,;17.21,-12.65,;18.54,-13.42,;18.54,-14.96,;17.21,-15.73,;15.88,-14.96,;15.88,-13.42,;17.21,-17.27,;15.87,-18.04,;15.87,-19.59,;17.21,-20.35,;18.54,-19.58,;19.88,-20.34,;18.54,-18.04,;17.22,-21.89,;15.89,-22.66,;15.89,-24.2,;17.23,-24.97,;18.56,-24.19,;18.55,-22.65,;19.88,-21.87,;15.87,-11.88,;15.87,-10.33,;14.52,-9.56,;13.18,-10.33,;13.19,-11.89,;14.54,-12.66,;22.52,-11.9,;23.84,-11.11,;25.18,-11.86,;25.19,-13.41,;23.86,-14.19,;22.52,-13.43,;23.87,-15.73,;23.86,-17.26,;25.41,-15.73,;22.33,-15.74,;26.5,-11.08,;27.82,-10.3,;25.72,-9.75,;27.29,-12.4,)|
Show InChI InChI=1S/C35H34ClF6N3O2/c1-32(24-19-25(34(37,38)39)21-26(20-24)35(40,41)42)15-16-45(31(32)47)33(23-7-3-2-4-8-23)13-11-27(12-14-33)43-17-18-44(30(46)22-43)29-10-6-5-9-28(29)36/h2-10,19-21,27H,11-18,22H2,1H3/t27-,32?,33-
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2.99E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179779
PNG
(2-(3,5-bis(trifluoromethyl)phenyl)-N-((1r,4r)-4-(3...)
Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(16.42,-28.4,;16.42,-29.94,;15.09,-30.71,;15.11,-32.24,;13.76,-29.94,;12.44,-30.72,;13.76,-31.5,;13.76,-33.04,;12.44,-33.8,;11.11,-33.04,;11.11,-31.5,;12.44,-35.34,;11.1,-36.11,;11.1,-37.64,;12.42,-38.42,;13.76,-37.65,;15.09,-38.43,;13.77,-36.11,;12.42,-39.95,;11.08,-40.72,;11.07,-42.25,;12.4,-43.03,;13.74,-42.26,;13.74,-40.73,;11.09,-29.95,;11.09,-28.4,;9.75,-27.63,;8.41,-28.41,;8.42,-29.97,;9.76,-30.73,;17.77,-30.68,;19.08,-29.9,;20.42,-30.65,;20.44,-32.2,;19.11,-32.98,;17.77,-32.22,;19.12,-34.52,;19.11,-36.05,;20.66,-34.52,;17.58,-34.52,;21.75,-29.86,;23.07,-29.08,;20.96,-28.54,;22.53,-31.19,)|
Show InChI InChI=1S/C33H33F6N3O2/c1-22(23-18-25(32(34,35)36)20-26(19-23)33(37,38)39)30(44)40-31(24-8-4-2-5-9-24)14-12-27(13-15-31)41-16-17-42(29(43)21-41)28-10-6-3-7-11-28/h2-11,18-20,22,27H,12-17,21H2,1H3,(H,40,44)/t22?,27-,31-
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3.71E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50137271
PNG
(CHEMBL23979 | N-[4-((S)-1-Amino-2-oxo-2-pyrrolidin...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H](N)C(=O)N1CCCC1 |wU:22.24,4.7,1.0,(4.31,-7.01,;4.31,-5.47,;4.31,-3.92,;2.98,-3.15,;1.65,-3.92,;1.65,-5.47,;2.98,-6.24,;.31,-3.13,;-1.02,-3.9,;-.25,-5.25,;-2.37,-4.68,;-1.79,-2.56,;-1.02,-1.23,;-1.79,.11,;-3.34,.11,;-4.12,1.44,;-5.67,1.44,;-5.67,-.1,;-5.67,2.97,;-7.21,1.44,;-4.11,-1.23,;-3.34,-2.56,;5.64,-6.24,;5.64,-7.78,;6.97,-5.47,;6.97,-3.92,;8.3,-6.24,;8.62,-7.74,;10.15,-7.9,;10.79,-6.5,;9.64,-5.47,)|
Show InChI InChI=1S/C19H26F3N3O4S/c20-19(21,22)29-15-7-9-16(10-8-15)30(27,28)24-14-5-3-13(4-6-14)17(23)18(26)25-11-1-2-12-25/h7-10,13-14,17,24H,1-6,11-12,23H2/t13-,14-,17-/m0/s1
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5.70E+3n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50137253
PNG
(CHEMBL22359 | N-[4-((S)-1-Amino-2-oxo-2-thiazolidi...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1ccc(F)c(F)c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,18.20,1.0,(2.09,-2.17,;2.09,-.63,;2.09,.91,;.75,1.67,;-.57,.91,;-.57,-.63,;.75,-1.4,;-1.9,1.69,;-3.23,.93,;-3.23,-.61,;-4.57,1.69,;-5.89,.93,;-7.24,1.69,;-7.24,3.24,;-8.57,4.01,;-5.89,4.01,;-5.87,5.54,;-4.57,3.24,;3.41,-1.4,;3.41,-2.93,;4.74,-.63,;4.74,.91,;6.07,-1.4,;7.39,-.63,;8.54,-1.67,;7.9,-3.05,;6.39,-2.9,)|
Show InChI InChI=1S/C18H23F2N3O2S/c19-14-6-3-12(9-15(14)20)17(24)22-13-4-1-11(2-5-13)16(21)18(25)23-7-8-26-10-23/h3,6,9,11,13,16H,1-2,4-5,7-8,10,21H2,(H,22,24)/t11-,13-,16-/m0/s1
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5.90E+3n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50179776
PNG
(4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-2...)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1 |wU:21.22,wD:24.29,(26.35,-27.81,;25.03,-28.59,;24.24,-27.26,;25.82,-29.91,;23.7,-29.37,;22.36,-28.62,;21.05,-29.41,;21.05,-30.94,;22.39,-31.7,;23.72,-30.92,;22.4,-33.24,;22.39,-34.77,;23.94,-33.24,;20.86,-33.25,;19.7,-28.67,;19.7,-27.13,;18.37,-26.35,;17.04,-27.13,;17.04,-28.67,;18.37,-29.43,;18.39,-30.97,;15.72,-29.45,;17.05,-30.22,;17.05,-31.76,;15.72,-32.53,;14.39,-31.76,;14.39,-30.22,;15.72,-34.07,;14.38,-34.84,;14.38,-36.37,;15.7,-37.14,;17.05,-36.38,;18.37,-37.15,;17.05,-34.83,;15.7,-38.68,;14.36,-39.44,;14.35,-40.98,;15.68,-41.76,;17.02,-40.99,;17.02,-39.45,;14.37,-28.68,;14.37,-27.13,;13.03,-26.36,;11.69,-27.13,;11.7,-28.69,;13.04,-29.46,)|
Show InChI InChI=1S/C35H35F6N3O2/c36-34(37,38)26-20-24(21-27(22-26)35(39,40)41)30-12-7-17-44(32(30)46)33(25-8-3-1-4-9-25)15-13-28(14-16-33)42-18-19-43(31(45)23-42)29-10-5-2-6-11-29/h1-6,8-11,20-22,28,30H,7,12-19,23H2/t28-,30?,33-
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6.53E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50137272
PNG
(CHEMBL3084944 | Naphthalene-1-carboxylic acid [4-(...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1cccc2ccccc12)[C@H](N)C(=O)N1CCCC1 |wU:4.7,1.0,wD:20.23,(12.92,.92,;11.58,.16,;10.25,-.63,;10.25,-2.17,;11.58,-2.92,;12.91,-2.17,;12.91,-.63,;11.58,-4.46,;12.91,-5.23,;14.24,-4.46,;12.91,-6.77,;11.58,-7.54,;11.58,-9.08,;12.91,-9.85,;14.24,-9.06,;15.57,-9.83,;16.89,-9.06,;16.88,-7.52,;15.55,-6.77,;14.24,-7.54,;11.58,1.7,;10.25,2.47,;12.91,2.47,;12.91,4.01,;14.24,1.7,;15.66,2.33,;16.69,1.18,;15.92,-.16,;14.4,.16,)|
Show InChI InChI=1S/C23H29N3O2/c24-21(23(28)26-14-3-4-15-26)17-10-12-18(13-11-17)25-22(27)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-9,17-18,21H,3-4,10-15,24H2,(H,25,27)/t17-,18-,21-/m0/s1
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1.70E+4n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50137264
PNG
(CHEMBL3084949 | Naphthalene-1-carboxylic acid [4-(...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1cccc2ccccc12)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:20.23,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.72,-6.14,;5.74,-7.68,;4.39,-8.45,;3.06,-7.68,;1.75,-8.45,;.42,-7.68,;.42,-6.14,;1.75,-5.39,;3.06,-6.14,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C22H27N3O2S/c23-20(22(27)25-12-13-28-14-25)16-8-10-17(11-9-16)24-21(26)19-7-3-5-15-4-1-2-6-18(15)19/h1-7,16-17,20H,8-14,23H2,(H,24,26)/t16-,17-,20-/m0/s1
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2.20E+4n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50140521
PNG
(CHEMBL25437 | N-[4-((S)-1-Amino-2-oxo-2-pyrrolidin...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(F)cc1F)C(=O)N1CCCC1 |wU:1.0,5.8,wD:2.7,(5.83,-7.06,;5.83,-5.5,;4.5,-4.73,;4.5,-3.19,;3.16,-2.42,;1.83,-3.19,;1.83,-4.73,;3.16,-5.5,;.48,-2.39,;-.86,-3.16,;-.07,-4.51,;-2.2,-3.94,;-1.63,-1.81,;-.86,-.48,;-1.63,.86,;-3.18,.86,;-3.97,2.2,;-3.95,-.48,;-3.18,-1.81,;-3.97,-3.14,;7.16,-4.73,;7.16,-3.19,;8.51,-5.5,;9.85,-4.73,;11,-5.78,;10.37,-7.18,;8.84,-7.02,)|
Show InChI InChI=1S/C18H25F2N3O3S/c19-13-5-8-16(15(20)11-13)27(25,26)22-14-6-3-12(4-7-14)17(21)18(24)23-9-1-2-10-23/h5,8,11-12,14,17,22H,1-4,6-7,9-10,21H2/t12-,14-,17-/m0/s1
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3.50E+4n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50137260
PNG
(CHEMBL22679 | [4-((S)-1-Amino-2-oxo-2-pyrrolidin-1...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)OCc1ccccc1)[C@H](N)C(=O)N1CCCC1 |wU:4.7,18.20,1.0,(2.84,-3.3,;2.84,-1.76,;2.84,-.21,;1.5,.56,;.17,-.21,;.17,-1.76,;1.5,-2.53,;-1.18,.58,;-2.52,-.17,;-2.52,-1.74,;-3.85,.58,;-5.19,-.17,;-6.54,.58,;-7.87,-.17,;-9.21,.58,;-9.21,2.14,;-7.87,2.91,;-6.54,2.14,;4.17,-2.53,;4.17,-4.08,;5.5,-1.76,;5.5,-.21,;6.85,-2.53,;8.19,-1.76,;9.34,-2.81,;8.71,-4.19,;7.18,-4.05,)|
Show InChI InChI=1S/C20H29N3O3/c21-18(19(24)23-12-4-5-13-23)16-8-10-17(11-9-16)22-20(25)26-14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14,21H2,(H,22,25)/t16-,17-,18-/m0/s1
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4.00E+4n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50137270
PNG
(CHEMBL3084938 | N-[4-((S)-1-Amino-2-oxo-2-pyrrolid...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(NC(=O)N(C)C)cc1)[C@H](N)C(=O)N1CCCC1 |wU:4.7,1.0,wD:23.25,(10.79,7.46,;12.14,6.7,;10.81,5.91,;10.81,4.36,;12.14,3.6,;13.47,4.36,;13.47,5.91,;12.14,2.06,;13.48,1.29,;13.48,-.26,;14.81,2.06,;14.81,.51,;16.12,1.29,;17.45,.53,;17.45,-1.03,;18.8,-1.8,;20.13,-1.03,;20.13,.51,;21.47,-1.8,;21.46,-3.34,;22.81,-1.03,;16.12,-1.78,;14.79,-1.01,;12.14,8.23,;10.8,9,;13.48,9.01,;13.48,10.55,;14.81,8.24,;14.97,6.7,;16.48,6.38,;17.26,7.72,;16.21,8.85,)|
Show InChI InChI=1S/C21H33N5O4S/c1-25(2)21(28)23-16-9-11-18(12-10-16)31(29,30)24-17-7-5-15(6-8-17)19(22)20(27)26-13-3-4-14-26/h9-12,15,17,19,24H,3-8,13-14,22H2,1-2H3,(H,23,28)/t15-,17-,19-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50265158
PNG
(CHEMBL497992 | N-((trans)-4-((S)-1-amino-2-oxo-2-(...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(NS(=O)(=O)CC(F)(F)F)cc1)C(=O)N1CCCC1 |r,wU:5.8,wD:2.1,1.0,(13.27,5.92,;14.6,5.15,;14.6,3.61,;13.27,2.83,;13.27,1.28,;14.6,.51,;15.95,1.28,;15.95,2.83,;14.6,-1.03,;13.27,-1.79,;14.03,-3.13,;12.5,-.46,;11.93,-2.55,;10.6,-1.76,;9.26,-2.51,;9.25,-4.05,;7.91,-4.81,;7.89,-6.35,;6.35,-6.34,;9.43,-6.37,;7.88,-7.89,;6.54,-8.65,;5.2,-9.4,;7.3,-9.99,;5.78,-7.31,;10.58,-4.84,;11.91,-4.08,;15.93,5.92,;15.93,7.46,;17.27,5.15,;17.43,3.63,;18.93,3.31,;19.7,4.64,;18.67,5.79,)|
Show InChI InChI=1S/C20H29F3N4O5S2/c21-20(22,23)13-33(29,30)25-15-7-9-17(10-8-15)34(31,32)26-16-5-3-14(4-6-16)18(24)19(28)27-11-1-2-12-27/h7-10,14,16,18,25-26H,1-6,11-13,24H2/t14-,16-,18-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50179768
PNG
(3-(3,5-bis-trifluoromethyl-phenyl)-3-methyl-1-[4-(...)
Show SMILES CC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:7.7,wD:10.14,(21.57,7.05,;20.81,5.71,;20.17,7.11,;18.64,6.94,;18.33,5.43,;19.67,4.67,;19.84,3.14,;17.01,4.65,;18.34,3.87,;18.34,2.33,;17.01,1.57,;15.68,2.33,;15.68,3.87,;17.01,.03,;15.67,-.74,;15.67,-2.27,;16.99,-3.05,;15.66,-3.81,;15.97,-5.32,;17.5,-5.49,;18.13,-4.08,;18.34,-2.28,;18.34,-.74,;15.66,5.42,;15.66,6.97,;14.32,7.75,;12.98,6.96,;12.99,5.41,;14.33,4.64,;22.32,5.4,;23.63,6.19,;24.97,5.43,;24.99,3.89,;23.66,3.11,;22.32,3.87,;23.67,1.57,;23.66,.03,;25.21,1.57,;22.13,1.56,;26.3,6.22,;27.62,7,;25.51,7.56,;27.09,4.9,)|
Show InChI InChI=1S/C33H38F6N2O2/c1-29(24-19-25(32(34,35)36)21-26(20-24)33(37,38)39)11-17-41(28(29)42)31(23-5-3-2-4-6-23)9-7-27(8-10-31)40-15-12-30(13-16-40)14-18-43-22-30/h2-6,19-21,27H,7-18,22H2,1H3/t27-,29?,31-
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n/an/a 0.330n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labelled substance P from the cloned human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50179773
PNG
(2-(3,5-bis-trifluoromethyl-phenyl)-N-[4-(2-oxa-8-a...)
Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(-1.44,6.48,;-1.42,4.94,;-2.75,4.16,;-2.74,2.62,;-4.09,4.92,;-5.41,4.15,;-4.09,3.37,;-4.09,1.83,;-5.41,1.07,;-6.74,1.83,;-6.74,3.37,;-5.41,-.47,;-6.75,-1.24,;-6.75,-2.78,;-5.43,-3.55,;-6.77,-4.31,;-6.45,-5.82,;-4.92,-5.99,;-4.29,-4.59,;-4.09,-2.79,;-4.08,-1.24,;-6.76,4.92,;-6.76,6.47,;-8.1,7.24,;-9.44,6.46,;-9.43,4.9,;-8.09,4.14,;-.08,4.18,;1.23,4.97,;2.57,4.22,;2.59,2.67,;1.26,1.89,;-.08,2.65,;1.27,.35,;1.26,-1.18,;2.81,.35,;-.27,.34,;3.9,5,;5.22,5.79,;3.11,6.33,;4.68,3.68,)|
Show InChI InChI=1S/C31H36F6N2O2/c1-21(22-17-24(30(32,33)34)19-25(18-22)31(35,36)37)27(40)38-29(23-5-3-2-4-6-23)9-7-26(8-10-29)39-14-11-28(12-15-39)13-16-41-20-28/h2-6,17-19,21,26H,7-16,20H2,1H3,(H,38,40)/t21?,26-,29-
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n/an/a 0.340n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labelled substance P from the cloned human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50179778
PNG
(4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-3...)
Show SMILES CC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:7.7,wD:10.14,(-1.74,-10.05,;-2.5,-11.39,;-3.14,-9.98,;-4.67,-10.16,;-4.98,-11.67,;-3.64,-12.43,;-3.47,-13.96,;-6.3,-12.44,;-4.97,-13.22,;-4.97,-14.76,;-6.3,-15.52,;-7.63,-14.76,;-7.63,-13.22,;-6.3,-17.06,;-7.64,-17.84,;-7.64,-19.39,;-6.3,-20.15,;-4.97,-19.37,;-3.63,-20.14,;-4.97,-17.84,;-6.29,-21.69,;-7.63,-22.46,;-7.62,-24,;-6.28,-24.77,;-4.95,-23.98,;-4.96,-22.45,;-7.65,-11.67,;-7.65,-10.12,;-8.99,-9.35,;-10.33,-10.13,;-10.32,-11.69,;-8.98,-12.45,;-.99,-11.7,;.32,-10.91,;1.66,-11.66,;1.68,-13.21,;.35,-13.99,;-.99,-13.23,;.36,-15.53,;.35,-17.06,;1.9,-15.53,;-1.18,-15.54,;2.99,-10.88,;4.31,-10.09,;2.2,-9.55,;3.78,-12.2,)|
Show InChI InChI=1S/C35H35F6N3O2/c1-32(25-20-26(34(36,37)38)22-27(21-25)35(39,40)41)16-17-44(31(32)46)33(24-8-4-2-5-9-24)14-12-28(13-15-33)42-18-19-43(30(45)23-42)29-10-6-3-7-11-29/h2-11,20-22,28H,12-19,23H2,1H3/t28-,32?,33-
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n/an/a 0.480n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labelled substance P from the cloned human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50179769
PNG
(3-(3,5-bis-trifluoromethyl-phenyl)-3-methoxy-1-[4-...)
Show SMILES COC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:8.8,wD:11.15,(-3.15,-27.7,;-2.75,-29.19,;-3.83,-30.29,;-4.47,-28.88,;-6,-29.06,;-6.31,-30.57,;-4.97,-31.33,;-4.8,-32.86,;-7.63,-31.34,;-6.3,-32.12,;-6.3,-33.66,;-7.63,-34.42,;-8.96,-33.66,;-8.96,-32.12,;-7.63,-35.96,;-8.97,-36.73,;-8.97,-38.27,;-7.65,-39.04,;-8.98,-39.8,;-8.67,-41.31,;-7.14,-41.48,;-6.51,-40.08,;-6.3,-38.28,;-6.3,-36.73,;-8.98,-30.57,;-8.98,-29.02,;-10.32,-28.25,;-11.67,-29.03,;-11.65,-30.59,;-10.31,-31.35,;-2.32,-30.6,;-1.01,-29.81,;.33,-30.56,;.35,-32.11,;-.98,-32.89,;-2.32,-32.13,;-.97,-34.43,;-.98,-35.96,;.57,-34.43,;-2.51,-34.44,;1.66,-29.78,;2.98,-28.99,;.87,-28.45,;2.45,-31.1,)|
Show InChI InChI=1S/C33H38F6N2O3/c1-43-31(24-19-25(32(34,35)36)21-26(20-24)33(37,38)39)13-17-41(28(31)42)30(23-5-3-2-4-6-23)9-7-27(8-10-30)40-15-11-29(12-16-40)14-18-44-22-29/h2-6,19-21,27H,7-18,22H2,1H3/t27-,30-,31?
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n/an/a 0.480n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labelled substance P from the cloned human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50179775
PNG
(4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-3...)
Show SMILES CC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1Cl)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:7.7,wD:10.14,(21.77,-10.25,;21.01,-11.59,;20.37,-10.19,;18.84,-10.36,;18.53,-11.87,;19.87,-12.63,;20.05,-14.16,;17.21,-12.65,;18.54,-13.42,;18.54,-14.96,;17.21,-15.73,;15.88,-14.96,;15.88,-13.42,;17.21,-17.27,;15.87,-18.04,;15.87,-19.59,;17.21,-20.35,;18.54,-19.58,;19.88,-20.34,;18.54,-18.04,;17.22,-21.89,;15.89,-22.66,;15.89,-24.2,;17.23,-24.97,;18.56,-24.19,;18.55,-22.65,;19.88,-21.87,;15.87,-11.88,;15.87,-10.33,;14.52,-9.56,;13.18,-10.33,;13.19,-11.89,;14.54,-12.66,;22.52,-11.9,;23.84,-11.11,;25.18,-11.86,;25.19,-13.41,;23.86,-14.19,;22.52,-13.43,;23.87,-15.73,;23.86,-17.26,;25.41,-15.73,;22.33,-15.74,;26.5,-11.08,;27.82,-10.3,;25.72,-9.75,;27.29,-12.4,)|
Show InChI InChI=1S/C35H34ClF6N3O2/c1-32(24-19-25(34(37,38)39)21-26(20-24)35(40,41)42)15-16-45(31(32)47)33(23-7-3-2-4-8-23)13-11-27(12-14-33)43-17-18-44(30(46)22-43)29-10-6-5-9-28(29)36/h2-10,19-21,27H,11-18,22H2,1H3/t27-,32?,33-
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n/an/a 0.480n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labelled substance P from the cloned human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50179771
PNG
(3-(3,5-bis-trifluoromethyl-phenyl)-1-[4-(2-oxa-8-a...)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1 |wU:20.21,wD:23.28,(6.45,-8.51,;5.13,-9.29,;4.34,-7.96,;5.91,-10.61,;3.8,-10.07,;2.46,-9.32,;1.15,-10.11,;1.15,-11.64,;2.49,-12.4,;3.82,-11.62,;2.5,-13.94,;2.49,-15.48,;4.04,-13.94,;.96,-13.95,;-.36,-9.8,;-1,-8.4,;-2.53,-8.57,;-2.84,-10.08,;-1.5,-10.84,;-1.33,-12.37,;-4.16,-10.86,;-2.83,-11.64,;-2.83,-13.18,;-4.16,-13.94,;-5.49,-13.18,;-5.49,-11.64,;-4.16,-15.48,;-5.5,-16.25,;-5.5,-17.78,;-4.18,-18.55,;-5.51,-19.32,;-5.2,-20.82,;-3.67,-20.99,;-3.04,-19.59,;-2.83,-17.79,;-2.83,-16.24,;-5.51,-10.09,;-5.51,-8.54,;-6.85,-7.77,;-8.19,-8.55,;-8.18,-10.1,;-6.84,-10.87,)|
Show InChI InChI=1S/C32H36F6N2O2/c33-31(34,35)24-18-22(19-25(20-24)32(36,37)38)27-8-14-40(28(27)41)30(23-4-2-1-3-5-23)9-6-26(7-10-30)39-15-11-29(12-16-39)13-17-42-21-29/h1-5,18-20,26-27H,6-17,21H2/t26-,27?,30-
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n/an/a 0.5n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labelled substance P from the cloned human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50179779
PNG
(2-(3,5-bis(trifluoromethyl)phenyl)-N-((1r,4r)-4-(3...)
Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(16.42,-28.4,;16.42,-29.94,;15.09,-30.71,;15.11,-32.24,;13.76,-29.94,;12.44,-30.72,;13.76,-31.5,;13.76,-33.04,;12.44,-33.8,;11.11,-33.04,;11.11,-31.5,;12.44,-35.34,;11.1,-36.11,;11.1,-37.64,;12.42,-38.42,;13.76,-37.65,;15.09,-38.43,;13.77,-36.11,;12.42,-39.95,;11.08,-40.72,;11.07,-42.25,;12.4,-43.03,;13.74,-42.26,;13.74,-40.73,;11.09,-29.95,;11.09,-28.4,;9.75,-27.63,;8.41,-28.41,;8.42,-29.97,;9.76,-30.73,;17.77,-30.68,;19.08,-29.9,;20.42,-30.65,;20.44,-32.2,;19.11,-32.98,;17.77,-32.22,;19.12,-34.52,;19.11,-36.05,;20.66,-34.52,;17.58,-34.52,;21.75,-29.86,;23.07,-29.08,;20.96,-28.54,;22.53,-31.19,)|
Show InChI InChI=1S/C33H33F6N3O2/c1-22(23-18-25(32(34,35)36)20-26(19-23)33(37,38)39)30(44)40-31(24-8-4-2-5-9-24)14-12-27(13-15-31)41-16-17-42(29(43)21-41)28-10-6-3-7-11-28/h2-11,18-20,22,27H,12-17,21H2,1H3,(H,40,44)/t22?,27-,31-
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n/an/a 0.620n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labelled substance P from the cloned human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50179770
PNG
(3-(3,5-bis-trifluoromethyl-phenyl)-3-hydroxy-1-[4-...)
Show SMILES OC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:7.7,wD:10.14,(-.05,5.3,;-1.13,4.2,;-1.77,5.6,;-3.3,5.43,;-3.61,3.92,;-2.27,3.16,;-2.1,1.63,;-4.93,3.14,;-3.6,2.36,;-3.6,.82,;-4.93,.06,;-6.26,.82,;-6.26,2.36,;-4.93,-1.48,;-6.27,-2.25,;-6.27,-3.78,;-4.95,-4.55,;-6.28,-5.32,;-5.97,-6.82,;-4.44,-6.99,;-3.81,-5.59,;-3.6,-3.79,;-3.6,-2.24,;-6.28,3.91,;-6.28,5.46,;-7.62,6.23,;-8.96,5.45,;-8.95,3.9,;-7.61,3.13,;.38,3.89,;1.69,4.68,;3.03,3.93,;3.05,2.38,;1.72,1.6,;.38,2.36,;1.73,.06,;1.72,-1.48,;3.27,.06,;.19,.05,;4.36,4.71,;5.68,5.49,;3.57,6.04,;5.14,3.39,)|
Show InChI InChI=1S/C32H36F6N2O3/c33-31(34,35)24-18-23(19-25(20-24)32(36,37)38)30(42)12-16-40(27(30)41)29(22-4-2-1-3-5-22)8-6-26(7-9-29)39-14-10-28(11-15-39)13-17-43-21-28/h1-5,18-20,26,42H,6-17,21H2/t26-,29-,30?
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n/an/a 0.660n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labelled substance P from the cloned human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50179772
PNG
(3-(3,5-bis-trifluoromethyl-phenyl)-1-[4-(2-oxa-8-a...)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1 |wU:21.22,wD:24.29,(25.64,-8.51,;24.32,-9.29,;23.54,-7.97,;25.11,-10.61,;23,-10.08,;21.66,-9.32,;20.34,-10.11,;20.35,-11.65,;21.68,-12.4,;23.01,-11.62,;21.7,-13.94,;21.68,-15.48,;23.24,-13.94,;20.16,-13.95,;18.99,-9.37,;18.99,-7.83,;17.66,-7.05,;16.33,-7.83,;16.33,-9.37,;17.66,-10.13,;17.68,-11.67,;15.01,-10.15,;16.34,-10.93,;16.34,-12.47,;15.01,-13.23,;13.68,-12.47,;13.68,-10.93,;15.01,-14.77,;13.67,-15.54,;13.67,-17.07,;15,-17.85,;13.66,-18.61,;13.97,-20.12,;15.5,-20.29,;16.13,-18.88,;16.34,-17.08,;16.34,-15.54,;13.67,-9.38,;13.67,-7.83,;12.32,-7.06,;10.98,-7.84,;10.99,-9.4,;12.34,-10.16,)|
Show InChI InChI=1S/C33H38F6N2O2/c34-32(35,36)25-19-23(20-26(21-25)33(37,38)39)28-7-4-15-41(29(28)42)31(24-5-2-1-3-6-24)10-8-27(9-11-31)40-16-12-30(13-17-40)14-18-43-22-30/h1-3,5-6,19-21,27-28H,4,7-18,22H2/t27-,28?,31-
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n/an/a 0.800n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labelled substance P from the cloned human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50179774
PNG
(4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-2...)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1 |wU:20.21,wD:23.28,(4.25,-27.42,;2.93,-28.2,;2.14,-26.88,;3.71,-29.53,;1.6,-28.99,;.26,-28.24,;-1.06,-29.02,;-1.05,-30.56,;.29,-31.32,;1.62,-30.54,;.3,-32.86,;.29,-34.39,;1.84,-32.86,;-1.24,-32.87,;-2.56,-28.72,;-3.2,-27.31,;-4.73,-27.49,;-5.04,-29,;-3.7,-29.76,;-3.53,-31.29,;-6.36,-29.77,;-5.03,-30.55,;-5.03,-32.09,;-6.36,-32.85,;-7.69,-32.09,;-7.69,-30.55,;-6.36,-34.39,;-7.7,-35.17,;-7.7,-36.72,;-6.36,-37.48,;-5.03,-36.7,;-3.7,-37.47,;-5.03,-35.17,;-6.36,-39.02,;-7.69,-39.79,;-7.68,-41.33,;-6.35,-42.1,;-5.01,-41.31,;-5.02,-39.78,;-7.71,-29,;-7.71,-27.45,;-9.05,-26.68,;-10.39,-27.46,;-10.38,-29.02,;-9.04,-29.78,)|
Show InChI InChI=1S/C34H33F6N3O2/c35-33(36,37)25-19-23(20-26(21-25)34(38,39)40)29-13-16-43(31(29)45)32(24-7-3-1-4-8-24)14-11-27(12-15-32)41-17-18-42(30(44)22-41)28-9-5-2-6-10-28/h1-10,19-21,27,29H,11-18,22H2/t27-,29?,32-
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n/an/a 1.10n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labelled substance P from the cloned human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50179776
PNG
(4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-2...)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1 |wU:21.22,wD:24.29,(26.35,-27.81,;25.03,-28.59,;24.24,-27.26,;25.82,-29.91,;23.7,-29.37,;22.36,-28.62,;21.05,-29.41,;21.05,-30.94,;22.39,-31.7,;23.72,-30.92,;22.4,-33.24,;22.39,-34.77,;23.94,-33.24,;20.86,-33.25,;19.7,-28.67,;19.7,-27.13,;18.37,-26.35,;17.04,-27.13,;17.04,-28.67,;18.37,-29.43,;18.39,-30.97,;15.72,-29.45,;17.05,-30.22,;17.05,-31.76,;15.72,-32.53,;14.39,-31.76,;14.39,-30.22,;15.72,-34.07,;14.38,-34.84,;14.38,-36.37,;15.7,-37.14,;17.05,-36.38,;18.37,-37.15,;17.05,-34.83,;15.7,-38.68,;14.36,-39.44,;14.35,-40.98,;15.68,-41.76,;17.02,-40.99,;17.02,-39.45,;14.37,-28.68,;14.37,-27.13,;13.03,-26.36,;11.69,-27.13,;11.7,-28.69,;13.04,-29.46,)|
Show InChI InChI=1S/C35H35F6N3O2/c36-34(37,38)26-20-24(21-27(22-26)35(39,40)41)30-12-7-17-44(32(30)46)33(25-8-3-1-4-9-25)15-13-28(14-16-33)42-18-19-43(31(45)23-42)29-10-5-2-6-11-29/h1-6,8-11,20-22,28,30H,7,12-19,23H2/t28-,30?,33-
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n/an/a 1.5n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labelled substance P from the cloned human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50265158
PNG
(CHEMBL497992 | N-((trans)-4-((S)-1-amino-2-oxo-2-(...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(NS(=O)(=O)CC(F)(F)F)cc1)C(=O)N1CCCC1 |r,wU:5.8,wD:2.1,1.0,(13.27,5.92,;14.6,5.15,;14.6,3.61,;13.27,2.83,;13.27,1.28,;14.6,.51,;15.95,1.28,;15.95,2.83,;14.6,-1.03,;13.27,-1.79,;14.03,-3.13,;12.5,-.46,;11.93,-2.55,;10.6,-1.76,;9.26,-2.51,;9.25,-4.05,;7.91,-4.81,;7.89,-6.35,;6.35,-6.34,;9.43,-6.37,;7.88,-7.89,;6.54,-8.65,;5.2,-9.4,;7.3,-9.99,;5.78,-7.31,;10.58,-4.84,;11.91,-4.08,;15.93,5.92,;15.93,7.46,;17.27,5.15,;17.43,3.63,;18.93,3.31,;19.7,4.64,;18.67,5.79,)|
Show InChI InChI=1S/C20H29F3N4O5S2/c21-20(22,23)13-33(29,30)25-15-7-9-17(10-8-15)34(31,32)26-16-5-3-14(4-6-16)18(24)19(28)27-11-1-2-12-27/h7-10,14,16,18,25-26H,1-6,11-13,24H2/t14-,16-,18-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50179777
PNG
(3-(3,5-bis(trifluoromethyl)phenyl)-1-((1r,4r)-4-(d...)
Show SMILES CN(C)[C@H]1CC[C@@](CC1)(N1CCC(C1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1 |wU:6.9,wD:3.2,(12.76,-1.5,;14.09,-.73,;15.43,-1.5,;14.09,.81,;15.42,1.57,;15.42,3.11,;14.09,3.89,;12.76,3.11,;12.76,1.57,;15.42,4.67,;15.72,6.18,;17.25,6.35,;17.89,4.95,;16.76,3.91,;16.93,2.38,;19.4,4.64,;20.72,5.43,;22.06,4.67,;22.07,3.12,;20.74,2.34,;19.41,3.1,;20.76,.8,;20.74,-.73,;22.3,.8,;19.22,.8,;23.38,5.46,;24.7,6.24,;22.6,6.78,;24.17,4.13,;12.75,4.66,;12.75,6.21,;11.4,6.98,;10.06,6.2,;10.07,4.64,;11.42,3.88,)|
Show InChI InChI=1S/C26H28F6N2O/c1-33(2)21-8-11-24(12-9-21,18-6-4-3-5-7-18)34-13-10-22(23(34)35)17-14-19(25(27,28)29)16-20(15-17)26(30,31)32/h3-7,14-16,21-22H,8-13H2,1-2H3/t21-,22?,24-
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n/an/a 6.20n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labelled substance P from the cloned human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1197-201 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137259
PNG
(CHEMBL3084937 | N-[4-((S)-1-Amino-2-oxo-2-thiazoli...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(NC(=O)N(C)C)cc1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:23.25,(4.87,-1.51,;6.21,-2.27,;4.88,-3.06,;4.88,-4.6,;6.21,-5.35,;7.54,-4.6,;7.54,-3.06,;6.21,-6.89,;7.54,-7.66,;8.87,-6.89,;7.54,-9.2,;8.87,-8.43,;10.18,-7.66,;11.51,-8.43,;11.51,-9.97,;12.84,-10.74,;14.19,-9.97,;15.52,-10.74,;14.19,-8.43,;15.52,-7.66,;12.84,-7.66,;10.18,-10.74,;8.85,-9.97,;6.21,-.73,;4.88,.04,;7.54,.05,;7.54,1.59,;8.87,-.73,;10.27,-.1,;11.32,-1.24,;10.55,-2.59,;9.04,-2.27,)|
Show InChI InChI=1S/C20H31N5O4S2/c1-24(2)20(27)22-15-7-9-17(10-8-15)31(28,29)23-16-5-3-14(4-6-16)18(21)19(26)25-11-12-30-13-25/h7-10,14,16,18,23H,3-6,11-13,21H2,1-2H3,(H,22,27)/t14-,16-,18-/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137248
PNG
(CHEMBL3084956 | Quinoline-3-carboxylic acid [4-((S...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1cnc2ccccc2c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:20.23,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.72,-6.14,;5.74,-7.68,;4.39,-8.45,;4.39,-9.99,;3.08,-10.76,;1.73,-9.99,;1.73,-8.45,;3.06,-7.68,;3.06,-6.14,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C21H26N4O2S/c22-19(21(27)25-9-10-28-13-25)14-5-7-17(8-6-14)24-20(26)16-11-15-3-1-2-4-18(15)23-12-16/h1-4,11-12,14,17,19H,5-10,13,22H2,(H,24,26)/t14-,17-,19-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137257
PNG
(1-[4-((S)-1-Amino-2-oxo-2-thiazolidin-3-yl-ethyl)-...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)Nc1ccc(I)cc1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:18.20,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.74,-6.16,;5.74,-7.7,;7.07,-8.47,;8.41,-7.7,;9.74,-8.47,;8.4,-6.14,;7.07,-5.39,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C18H25IN4O2S/c19-13-3-7-15(8-4-13)22-18(25)21-14-5-1-12(2-6-14)16(20)17(24)23-9-10-26-11-23/h3-4,7-8,12,14,16H,1-2,5-6,9-11,20H2,(H2,21,22,25)/t12-,14-,16-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137264
PNG
(CHEMBL3084949 | Naphthalene-1-carboxylic acid [4-(...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1cccc2ccccc12)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:20.23,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.72,-6.14,;5.74,-7.68,;4.39,-8.45,;3.06,-7.68,;1.75,-8.45,;.42,-7.68,;.42,-6.14,;1.75,-5.39,;3.06,-6.14,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C22H27N3O2S/c23-20(22(27)25-12-13-28-14-25)16-8-10-17(11-9-16)24-21(26)19-7-3-5-15-4-1-2-6-18(15)19/h1-7,16-17,20H,8-14,23H2,(H,24,26)/t16-,17-,20-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137262
PNG
(CHEMBL3084952 | [4-((S)-1-Amino-2-oxo-2-thiazolidi...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)OCc1cccc2ccccc12)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:22.25,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.74,-6.16,;5.74,-7.7,;7.07,-8.45,;7.08,-9.99,;5.74,-10.76,;4.39,-9.99,;3.08,-10.76,;1.75,-9.99,;1.75,-8.45,;3.08,-7.68,;4.41,-8.45,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C23H29N3O3S/c24-21(22(27)26-12-13-30-15-26)17-8-10-19(11-9-17)25-23(28)29-14-18-6-3-5-16-4-1-2-7-20(16)18/h1-7,17,19,21H,8-15,24H2,(H,25,28)/t17-,19-,21-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137265
PNG
(1-[4-((S)-1-Amino-2-oxo-2-thiazolidin-3-yl-ethyl)-...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)Nc1ccc(Cl)c(Cl)c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:19.21,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.74,-6.16,;7.07,-5.39,;8.4,-6.14,;8.41,-7.7,;9.74,-8.47,;7.07,-8.47,;7.07,-10.01,;5.74,-7.7,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C18H24Cl2N4O2S/c19-14-6-5-13(9-15(14)20)23-18(26)22-12-3-1-11(2-4-12)16(21)17(25)24-7-8-27-10-24/h5-6,9,11-12,16H,1-4,7-8,10,21H2,(H2,22,23,26)/t11-,12-,16-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137244
PNG
(CHEMBL3084942 | Naphthalene-2-sulfonic acid [4-((S...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc2ccccc2c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:21.24,(1.73,2.31,;3.07,1.54,;1.75,.76,;1.75,-.78,;3.07,-1.54,;4.4,-.78,;4.4,.76,;3.07,-3.09,;4.42,-3.86,;5.75,-3.09,;4.42,-5.4,;5.75,-4.63,;5.74,-6.16,;7.07,-6.93,;8.4,-6.16,;9.73,-6.93,;11.07,-6.16,;11.06,-4.61,;9.73,-3.86,;8.4,-4.61,;7.07,-3.86,;3.07,3.09,;1.74,3.86,;4.42,3.87,;4.42,5.42,;5.75,3.09,;7.16,3.72,;8.19,2.57,;7.42,1.23,;5.92,1.56,)|
Show InChI InChI=1S/C21H27N3O3S2/c22-20(21(25)24-11-12-28-14-24)16-5-8-18(9-6-16)23-29(26,27)19-10-7-15-3-1-2-4-17(15)13-19/h1-4,7,10,13,16,18,20,23H,5-6,8-9,11-12,14,22H2/t16-,18-,20-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137258
PNG
(CHEMBL3084951 | [4-((S)-1-Amino-2-oxo-2-thiazolidi...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)OCc1ccc2ccccc2c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:22.25,(1.73,2.31,;3.07,1.54,;1.75,.76,;1.75,-.78,;3.07,-1.54,;4.4,-.78,;4.4,.76,;3.07,-3.09,;4.42,-3.86,;5.75,-3.09,;4.42,-5.4,;5.75,-6.17,;5.75,-7.72,;7.08,-8.47,;7.09,-10.02,;5.75,-10.79,;5.75,-12.32,;4.43,-13.09,;3.09,-12.32,;3.09,-10.79,;4.42,-10.02,;4.42,-8.47,;3.07,3.09,;1.74,3.86,;4.42,3.87,;4.42,5.42,;5.75,3.09,;7.16,3.72,;8.19,2.57,;7.42,1.23,;5.92,1.56,)|
Show InChI InChI=1S/C23H29N3O3S/c24-21(22(27)26-11-12-30-15-26)18-7-9-20(10-8-18)25-23(28)29-14-16-5-6-17-3-1-2-4-19(17)13-16/h1-6,13,18,20-21H,7-12,14-15,24H2,(H,25,28)/t18-,20-,21-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137275
PNG
(CHEMBL3084948 | Naphthalene-2-carboxylic acid [4-(...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1ccc2ccccc2c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:20.23,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.72,-6.14,;5.74,-7.68,;4.39,-8.45,;4.39,-9.99,;3.08,-10.76,;1.73,-9.99,;1.73,-8.45,;3.06,-7.68,;3.06,-6.14,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C22H27N3O2S/c23-20(22(27)25-11-12-28-14-25)16-7-9-19(10-8-16)24-21(26)18-6-5-15-3-1-2-4-17(15)13-18/h1-6,13,16,19-20H,7-12,14,23H2,(H,24,26)/t16-,19-,20-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137261
PNG
(CHEMBL25211 | N-[4-((S)-1-Amino-2-oxo-2-thiazolidi...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H](N)C(=O)N1CCSC1 |wU:22.24,4.7,1.0,(4.31,-7.01,;4.31,-5.47,;4.31,-3.92,;2.98,-3.15,;1.65,-3.92,;1.65,-5.47,;2.98,-6.24,;.31,-3.13,;-1.02,-3.9,;-.25,-5.25,;-2.37,-4.68,;-1.79,-2.56,;-1.02,-1.23,;-1.79,.11,;-3.34,.11,;-4.12,1.44,;-5.67,1.44,;-5.67,-.1,;-5.67,2.97,;-7.21,1.44,;-4.11,-1.23,;-3.34,-2.56,;5.64,-6.24,;5.64,-7.78,;6.97,-5.47,;6.97,-3.92,;8.3,-6.24,;9.64,-5.47,;10.79,-6.5,;10.15,-7.9,;8.62,-7.74,)|
Show InChI InChI=1S/C18H24F3N3O4S2/c19-18(20,21)28-14-5-7-15(8-6-14)30(26,27)23-13-3-1-12(2-4-13)16(22)17(25)24-9-10-29-11-24/h5-8,12-13,16,23H,1-4,9-11,22H2/t12-,13-,16-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11113
PNG
(6-{[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl...)
Show SMILES O=C(CNCCNc1ccc(cn1)C#N)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C15H18N6O/c16-8-12-3-4-14(20-10-12)19-6-5-18-11-15(22)21-7-1-2-13(21)9-17/h3-4,10,13,18H,1-2,5-7,11H2,(H,19,20)/t13-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137247
PNG
(CHEMBL3084935 | N-[4-((S)-1-Amino-2-oxo-2-thiazoli...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(I)cc1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:18.20,(-6.59,8.08,;-5.25,7.31,;-6.57,6.54,;-6.57,5,;-5.25,4.22,;-3.92,5,;-3.92,6.54,;-5.25,2.68,;-3.9,1.91,;-2.57,2.68,;-3.9,.37,;-2.57,1.14,;-1.25,1.91,;.08,1.15,;.08,-.41,;1.41,-1.18,;-1.25,-1.17,;-2.59,-.4,;-5.25,8.85,;-6.59,9.62,;-3.9,9.64,;-3.9,11.18,;-2.57,8.87,;-1.16,9.48,;-.13,8.33,;-.9,7.01,;-2.41,7.33,)|
Show InChI InChI=1S/C17H24IN3O3S2/c18-13-3-7-15(8-4-13)26(23,24)20-14-5-1-12(2-6-14)16(19)17(22)21-9-10-25-11-21/h3-4,7-8,12,14,16,20H,1-2,5-6,9-11,19H2/t12-,14-,16-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137252
PNG
(CHEMBL3084943 | N-[4-((S)-1-Amino-2-oxo-2-thiazoli...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(F)c(F)c1F)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:20.22,(1.73,2.31,;3.07,1.54,;1.75,.76,;1.75,-.78,;3.07,-1.54,;4.4,-.78,;4.4,.76,;3.07,-3.09,;4.42,-3.86,;4.42,-5.4,;5.75,-3.09,;5.75,-4.63,;7.07,-3.86,;8.4,-4.61,;8.4,-6.17,;9.73,-6.94,;7.07,-6.93,;7.07,-8.47,;5.74,-6.16,;4.4,-6.93,;3.07,3.09,;1.74,3.86,;4.42,3.87,;4.42,5.42,;5.75,3.09,;7.16,3.72,;8.19,2.57,;7.42,1.23,;5.92,1.56,)|
Show InChI InChI=1S/C17H22F3N3O3S2/c18-12-5-6-13(15(20)14(12)19)28(25,26)22-11-3-1-10(2-4-11)16(21)17(24)23-7-8-27-9-23/h5-6,10-11,16,22H,1-4,7-9,21H2/t10-,11-,16-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137273
PNG
(CHEMBL3084936 | N-[4-((S)-1-Amino-2-oxo-2-thiazoli...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1cccc(c1)C#N)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:19.21,(1.73,2.31,;3.07,1.54,;1.75,.76,;1.75,-.78,;3.07,-1.54,;4.4,-.78,;4.4,.76,;3.07,-3.09,;4.42,-3.86,;4.42,-5.4,;5.75,-3.09,;5.75,-4.63,;7.07,-3.86,;8.4,-4.61,;8.4,-6.17,;7.07,-6.93,;5.74,-6.16,;7.07,-8.47,;7.06,-10.02,;3.07,3.09,;1.74,3.86,;4.42,3.87,;4.42,5.42,;5.75,3.09,;7.16,3.72,;8.19,2.57,;7.42,1.23,;5.92,1.56,)|
Show InChI InChI=1S/C18H24N4O3S2/c19-11-13-2-1-3-16(10-13)27(24,25)21-15-6-4-14(5-7-15)17(20)18(23)22-8-9-26-12-22/h1-3,10,14-15,17,21H,4-9,12,20H2/t14-,15-,17-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137254
PNG
(CHEMBL23176 | [4-((S)-1-Amino-2-oxo-2-thiazolidin-...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)OCc1ccccc1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,18.20,1.0,(2.84,-3.3,;2.84,-1.76,;2.84,-.21,;1.5,.56,;.17,-.21,;.17,-1.76,;1.5,-2.53,;-1.18,.58,;-2.52,-.17,;-2.52,-1.74,;-3.85,.58,;-3.86,2.13,;-5.19,2.9,;-6.52,2.13,;-7.87,2.89,;-7.87,4.44,;-6.52,5.21,;-5.19,4.44,;4.17,-2.53,;4.17,-4.08,;5.5,-1.76,;5.5,-.21,;6.85,-2.53,;8.19,-1.76,;9.34,-2.81,;8.71,-4.19,;7.18,-4.05,)|
Show InChI InChI=1S/C19H27N3O3S/c20-17(18(23)22-10-11-26-13-22)15-6-8-16(9-7-15)21-19(24)25-12-14-4-2-1-3-5-14/h1-5,15-17H,6-13,20H2,(H,21,24)/t15-,16-,17-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
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