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Compile Data Set for Download or QSAR

Found 240 hits with Last Name = 'kamei' and Initial = 't'   
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
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50143784
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-2-butyl-7-[2-((...)
Show SMILES CCCCc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1C[C@H](C)C(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H33NO7/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36)/t17-,26-,27-,28+/m0/s1
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 0.0300n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 1262-70 (1999)


BindingDB Entry DOI: 10.7270/Q2Q52N5Q
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50143784
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-2-butyl-7-[2-((...)
Show SMILES CCCCc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1C[C@H](C)C(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H33NO7/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36)/t17-,26-,27-,28+/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 1262-70 (1999)


BindingDB Entry DOI: 10.7270/Q2Q52N5Q
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50061101
PNG
(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
Show InChI InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
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 102n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 1262-70 (1999)


BindingDB Entry DOI: 10.7270/Q2Q52N5Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))		BDBM47085
PNG
(US8592454, 71b)
Show SMILES CN([C@H]1CN(C[C@@H]1c1ccc(F)cc1)C(=O)C1CCN(CC1)C(C)=O)C(=O)N(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,@:16|
Show InChI InChI=1S/C29H31F7N4O3/c1-17(41)39-10-8-19(9-11-39)26(42)40-15-24(18-4-6-22(30)7-5-18)25(16-40)38(3)27(43)37(2)23-13-20(28(31,32)33)12-21(14-23)29(34,35)36/h4-7,12-14,19,24-25H,8-11,15-16H2,1-3H3/t24-,25+/m1/s1
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n/an/a 0.0270n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligand receptor binding inhibitory assay using human NK receptor.

US Patent US8592454 (2013)


BindingDB Entry DOI: 10.7270/Q2XD10B0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM106978
PNG
(US8592454, 176)
Show SMILES CN([C@@H]1CN(C[C@H]1c1ccc(F)cc1)C(=O)C1CCN(CC1)C(C)=O)C(=O)N(C)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C27H31Cl2FN4O3/c1-17(35)33-10-8-19(9-11-33)26(36)34-15-24(18-4-6-22(30)7-5-18)25(16-34)32(3)27(37)31(2)23-13-20(28)12-21(29)14-23/h4-7,12-14,19,24-25H,8-11,15-16H2,1-3H3/t24-,25+/m0/s1
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligand receptor binding inhibitory assay using human NK receptor.

US Patent US8592454 (2013)


BindingDB Entry DOI: 10.7270/Q2XD10B0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM106983
PNG
(US8592454, 420)
Show SMILES CN([C@@H]1CN(C[C@H]1c1ccc(F)cc1)C(=O)N1CCN(CC1)S(C)(=O)=O)C(=O)N(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C27H30F7N5O4S/c1-35(21-13-18(26(29,30)31)12-19(14-21)27(32,33)34)24(40)36(2)23-16-38(15-22(23)17-4-6-20(28)7-5-17)25(41)37-8-10-39(11-9-37)44(3,42)43/h4-7,12-14,22-23H,8-11,15-16H2,1-3H3/t22-,23+/m0/s1
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligand receptor binding inhibitory assay using human NK receptor.

US Patent US8592454 (2013)


BindingDB Entry DOI: 10.7270/Q2XD10B0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM106974
PNG
(US8592454, 25)
Show SMILES CN([C@@H]1CCN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(C)=O)C(=O)N(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H32Cl2F6N4O3/c1-17(43)41-9-6-18(7-10-41)27(44)42-11-8-26(23(16-42)19-4-5-24(31)25(32)12-19)40(3)28(45)39(2)22-14-20(29(33,34)35)13-21(15-22)30(36,37)38/h4-5,12-15,18,23,26H,6-11,16H2,1-3H3/t23-,26+/m0/s1
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligand receptor binding inhibitory assay using human NK receptor.

US Patent US8592454 (2013)


BindingDB Entry DOI: 10.7270/Q2XD10B0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM106979
PNG
(US8592454, 192)
Show SMILES CN([C@@H]1CN(CC1c1ccc(F)cn1)C(=O)C1CCN(CC1)C(C)=O)C(=O)N(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C28H30F7N5O3/c1-16(41)39-8-6-17(7-9-39)25(42)40-14-22(23-5-4-20(29)13-36-23)24(15-40)38(3)26(43)37(2)21-11-18(27(30,31)32)10-19(12-21)28(33,34)35/h4-5,10-13,17,22,24H,6-9,14-15H2,1-3H3/t22?,24-/m1/s1
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligand receptor binding inhibitory assay using human NK receptor.

US Patent US8592454 (2013)


BindingDB Entry DOI: 10.7270/Q2XD10B0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM106982
PNG
(US8592454, 378)
Show SMILES CN([C@@H]1CN(C[C@H]1c1ccc(F)cc1)C(=O)NC1CCOCC1)C(=O)N(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C27H29F7N4O3/c1-36(21-12-17(26(29,30)31)11-18(13-21)27(32,33)34)25(40)37(2)23-15-38(24(39)35-20-7-9-41-10-8-20)14-22(23)16-3-5-19(28)6-4-16/h3-6,11-13,20,22-23H,7-10,14-15H2,1-2H3,(H,35,39)/t22-,23+/m0/s1
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligand receptor binding inhibitory assay using human NK receptor.

US Patent US8592454 (2013)


BindingDB Entry DOI: 10.7270/Q2XD10B0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM106980
PNG
(US8592454, 233)
Show SMILES COC(=O)N[C@H]1CC[C@@H](CC1)C(=O)N1C[C@H]([C@@H](C1)c1ccc(F)cc1)N(C)C(=O)N(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,wU:5.4,15.27,wD:8.11,16.19,(-8.61,-2.74,;-7.12,-3.14,;-6.03,-2.05,;-6.43,-.57,;-4.54,-2.45,;-3.45,-1.36,;-3.85,.12,;-2.76,1.21,;-1.28,.81,;-.88,-.67,;-1.97,-1.76,;-.19,1.9,;-.59,3.39,;1.3,1.5,;2.55,2.41,;3.79,1.5,;3.32,.04,;1.78,.04,;4.09,-1.29,;3.32,-2.63,;4.09,-3.96,;5.63,-3.96,;6.4,-5.29,;6.4,-2.63,;5.63,-1.29,;5.33,1.5,;6.1,.17,;6.1,2.84,;5.33,4.17,;7.64,2.84,;8.41,1.5,;8.41,4.17,;7.64,5.51,;8.41,6.84,;9.95,6.84,;10.72,5.51,;9.95,4.17,;12.26,5.51,;13.03,6.84,;13.03,4.17,;13.8,5.51,;7.64,8.17,;8.41,9.51,;6.1,8.17,;6.87,9.51,)|
Show InChI InChI=1S/C30H33F7N4O4/c1-39(23-13-19(29(32,33)34)12-20(14-23)30(35,36)37)28(44)40(2)25-16-41(15-24(25)17-4-8-21(31)9-5-17)26(42)18-6-10-22(11-7-18)38-27(43)45-3/h4-5,8-9,12-14,18,22,24-25H,6-7,10-11,15-16H2,1-3H3,(H,38,43)/t18-,22-,24-,25+/m0/s1
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n/an/a 0.0490n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligand receptor binding inhibitory assay using human NK receptor.

US Patent US8592454 (2013)


BindingDB Entry DOI: 10.7270/Q2XD10B0
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50182758
PNG
(CHEMBL3819243)
Show SMILES Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1Cn1ncccc1=O |r|
Show InChI InChI=1S/C16H17ClFN3O2.ClH/c17-13-4-3-11(8-14(13)18)16-12(9-19-6-7-23-16)10-21-15(22)2-1-5-20-21;/h1-5,8,12,16,19H,6-7,9-10H2;1H/t12-,16-;/m0./s1
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n/an/a 0.0650n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...

Bioorg Med Chem 24: 3716-26 (2016)


Article DOI: 10.1016/j.bmc.2016.06.014
BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM106981
PNG
(US8592454, 308)
Show SMILES CN([C@@H]1CN(C[C@H]1c1ccc(F)cc1)C(=O)C1CCN(CC1)C(=O)C(C)(C)O)C(=O)N(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C31H35F7N4O4/c1-29(2,46)27(44)41-11-9-19(10-12-41)26(43)42-16-24(18-5-7-22(32)8-6-18)25(17-42)40(4)28(45)39(3)23-14-20(30(33,34)35)13-21(15-23)31(36,37)38/h5-8,13-15,19,24-25,46H,9-12,16-17H2,1-4H3/t24-,25+/m0/s1
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligand receptor binding inhibitory assay using human NK receptor.

US Patent US8592454 (2013)


BindingDB Entry DOI: 10.7270/Q2XD10B0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM106977
PNG
(US8592454, 104)
Show SMILES CN([C@@H]1CCN(C[C@H]1c1ccc(F)cc1)C1CCS(=O)(=O)CC1)C(=O)N(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C27H30F7N3O3S/c1-35(22-14-18(26(29,30)31)13-19(15-22)27(32,33)34)25(38)36(2)24-7-10-37(21-8-11-41(39,40)12-9-21)16-23(24)17-3-5-20(28)6-4-17/h3-6,13-15,21,23-24H,7-12,16H2,1-2H3/t23-,24+/m0/s1
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n/an/a 0.0730n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligand receptor binding inhibitory assay using human NK receptor.

US Patent US8592454 (2013)


BindingDB Entry DOI: 10.7270/Q2XD10B0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM106976
PNG
(US8592454, 66)
Show SMILES CN([C@@H]1CN(CC1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(C)=O)C(=O)N(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C29H30Cl2F6N4O3/c1-16(42)40-8-6-17(7-9-40)26(43)41-14-22(18-4-5-23(30)24(31)10-18)25(15-41)39(3)27(44)38(2)21-12-19(28(32,33)34)11-20(13-21)29(35,36)37/h4-5,10-13,17,22,25H,6-9,14-15H2,1-3H3/t22?,25-/m1/s1
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligand receptor binding inhibitory assay using human NK receptor.

US Patent US8592454 (2013)


BindingDB Entry DOI: 10.7270/Q2XD10B0
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50182757
PNG
(CHEMBL3819201)
Show SMILES Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1Cn1ccccc1=O |r|
Show InChI InChI=1S/C17H18ClFN2O2.ClH/c18-14-5-4-12(9-15(14)19)17-13(10-20-6-8-23-17)11-21-7-2-1-3-16(21)22;/h1-5,7,9,13,17,20H,6,8,10-11H2;1H/t13-,17-;/m0./s1
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n/an/a 0.0790n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...

Bioorg Med Chem 24: 3716-26 (2016)


Article DOI: 10.1016/j.bmc.2016.06.014
BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50182755
PNG
(CHEMBL3818117)
Show SMILES Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1CN1CCCNC1=O |r|
Show InChI InChI=1S/C16H21ClFN3O2.ClH/c17-13-3-2-11(8-14(13)18)15-12(9-19-5-7-23-15)10-21-6-1-4-20-16(21)22;/h2-3,8,12,15,19H,1,4-7,9-10H2,(H,20,22);1H/t12-,15-;/m0./s1
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Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...

Bioorg Med Chem 24: 3716-26 (2016)


Article DOI: 10.1016/j.bmc.2016.06.014
BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM97478
PNG
(US8470816, 91)
Show SMILES CN([C@@H]1CCN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(C)=O)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C29H29Cl2F6N3O3/c1-16(41)39-8-5-17(6-9-39)27(43)40-10-7-25(22(15-40)18-3-4-23(30)24(31)13-18)38(2)26(42)19-11-20(28(32,33)34)14-21(12-19)29(35,36)37/h3-4,11-14,17,22,25H,5-10,15H2,1-2H3/t22-,25+/m0/s1
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n/an/a 0.0920n/an/an/an/a7.4n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligan receptor binding inhibitory activity using membrane fraction of CHO cell expressing human NK receptors.

US Patent US8470816 (2013)


BindingDB Entry DOI: 10.7270/Q2NZ8688
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50182754
PNG
(CHEMBL3817915)
Show SMILES Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1CN1CCCCC1=O |r|
Show InChI InChI=1S/C17H22ClFN2O2.ClH/c18-14-5-4-12(9-15(14)19)17-13(10-20-6-8-23-17)11-21-7-2-1-3-16(21)22;/h4-5,9,13,17,20H,1-3,6-8,10-11H2;1H/t13-,17-;/m0./s1
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n/an/a 0.100n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...

Bioorg Med Chem 24: 3716-26 (2016)


Article DOI: 10.1016/j.bmc.2016.06.014
BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM106973
PNG
(US8592454, 4)
Show SMILES CN([C@@H]1CCN(C[C@H]1c1ccc(F)cc1)C(=O)C1CCN(CC1)C(C)=O)C(=O)N(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H33F7N4O3/c1-18(42)40-11-8-20(9-12-40)27(43)41-13-10-26(25(17-41)19-4-6-23(31)7-5-19)39(3)28(44)38(2)24-15-21(29(32,33)34)14-22(16-24)30(35,36)37/h4-7,14-16,20,25-26H,8-13,17H2,1-3H3/t25-,26+/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligand receptor binding inhibitory assay using human NK receptor.

US Patent US8592454 (2013)


BindingDB Entry DOI: 10.7270/Q2XD10B0
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50182753
PNG
(CHEMBL3818953)
Show SMILES Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1CN1CCCC1=O |r|
Show InChI InChI=1S/C16H20ClFN2O2.ClH/c17-13-4-3-11(8-14(13)18)16-12(9-19-5-7-22-16)10-20-6-1-2-15(20)21;/h3-4,8,12,16,19H,1-2,5-7,9-10H2;1H/t12-,16-;/m0./s1
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n/an/a 0.130n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...

Bioorg Med Chem 24: 3716-26 (2016)


Article DOI: 10.1016/j.bmc.2016.06.014
BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50182763
PNG
(CHEMBL3818901)
Show SMILES Cl.COC(=O)c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O |r|
Show InChI InChI=1S/C19H20ClFN2O4.ClH/c1-26-19(25)14-3-2-7-23(18(14)24)11-13-10-22-6-8-27-17(13)12-4-5-15(20)16(21)9-12;/h2-5,7,9,13,17,22H,6,8,10-11H2,1H3;1H/t13-,17-;/m0./s1
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n/an/a 0.210n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...

Bioorg Med Chem 24: 3716-26 (2016)


Article DOI: 10.1016/j.bmc.2016.06.014
BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM97489
PNG
(US8470816, 632)
Show SMILES CN([C@@H]1CCN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(=O)CO)C(=O)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C28H30Cl2F3N3O4/c1-34(26(39)17-2-5-20(6-3-17)28(31,32)33)24-10-13-36(15-21(24)19-4-7-22(29)23(30)14-19)27(40)18-8-11-35(12-9-18)25(38)16-37/h2-7,14,18,21,24,37H,8-13,15-16H2,1H3/t21-,24+/m0/s1
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n/an/a 0.220n/an/an/an/a7.5n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligan receptor binding inhibitory activity using membrane fraction of CHO cell expressing human NK receptors.

US Patent US8470816 (2013)


BindingDB Entry DOI: 10.7270/Q2NZ8688
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM97486
PNG
(US8470816, 464)
Show SMILES CN([C@@H]1CCN(CC2CCN(CC2)C(C)=O)C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H32Cl3N3O2/c1-18(34)33-13-9-19(10-14-33)16-32-12-11-26(23(17-32)21-5-8-24(29)25(30)15-21)31(2)27(35)20-3-6-22(28)7-4-20/h3-8,15,19,23,26H,9-14,16-17H2,1-2H3/t23-,26+/m0/s1
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n/an/a 0.220n/an/an/an/a7.5n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligan receptor binding inhibitory activity using membrane fraction of CHO cell expressing human NK receptors.

US Patent US8470816 (2013)


BindingDB Entry DOI: 10.7270/Q2NZ8688
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM97485
PNG
(US8470816, 458)
Show SMILES CN([C@@H]1CCN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(=O)CO)C(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H30Cl3N3O4/c1-31(26(36)17-2-5-20(28)6-3-17)24-10-13-33(15-21(24)19-4-7-22(29)23(30)14-19)27(37)18-8-11-32(12-9-18)25(35)16-34/h2-7,14,18,21,24,34H,8-13,15-16H2,1H3/t21-,24+/m0/s1
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n/an/a 0.220n/an/an/an/a7.5n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligan receptor binding inhibitory activity using membrane fraction of CHO cell expressing human NK receptors.

US Patent US8470816 (2013)


BindingDB Entry DOI: 10.7270/Q2NZ8688
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM97481
PNG
(US8470816, 265)
Show SMILES CN([C@@H]1CCN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(C)=O)C(=O)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C28H30Cl2F3N3O3/c1-17(37)35-12-9-19(10-13-35)27(39)36-14-11-25(22(16-36)20-5-8-23(29)24(30)15-20)34(2)26(38)18-3-6-21(7-4-18)28(31,32)33/h3-8,15,19,22,25H,9-14,16H2,1-2H3/t22-,25+/m0/s1
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n/an/a 0.230n/an/an/an/a7.5n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligan receptor binding inhibitory activity using membrane fraction of CHO cell expressing human NK receptors.

US Patent US8470816 (2013)


BindingDB Entry DOI: 10.7270/Q2NZ8688
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50038096
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29?,33?,34?,35?/m0/s1
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n/an/a 0.240n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HepG2 Squalene Synthase (SQS)

Bioorg Med Chem Lett 5: 1989-1994 (1995)


Article DOI: 10.1016/0960-894X(95)00339-U
BindingDB Entry DOI: 10.7270/Q2B56K6F
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM97490
PNG
(US8470816, 633)
Show SMILES CN([C@@H]1CCN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(=O)CO)C(=O)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C27H30BrCl2N3O4/c1-31(26(36)17-2-5-20(28)6-3-17)24-10-13-33(15-21(24)19-4-7-22(29)23(30)14-19)27(37)18-8-11-32(12-9-18)25(35)16-34/h2-7,14,18,21,24,34H,8-13,15-16H2,1H3/t21-,24+/m0/s1
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n/an/a 0.240n/an/an/an/a7.5n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligan receptor binding inhibitory activity using membrane fraction of CHO cell expressing human NK receptors.

US Patent US8470816 (2013)


BindingDB Entry DOI: 10.7270/Q2NZ8688
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM97483
PNG
(US8470816, 292)
Show SMILES CN([C@@H]1CCN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(C)=O)C(=O)c1ccc(cc1)C1CC1 |r|
Show InChI InChI=1S/C30H35Cl2N3O3/c1-19(36)34-14-11-23(12-15-34)30(38)35-16-13-28(25(18-35)24-9-10-26(31)27(32)17-24)33(2)29(37)22-7-5-21(6-8-22)20-3-4-20/h5-10,17,20,23,25,28H,3-4,11-16,18H2,1-2H3/t25-,28+/m0/s1
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n/an/a 0.25n/an/an/an/a7.5n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligan receptor binding inhibitory activity using membrane fraction of CHO cell expressing human NK receptors.

US Patent US8470816 (2013)


BindingDB Entry DOI: 10.7270/Q2NZ8688
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM97479
PNG
(US8470816, 251a)
Show SMILES CN([C@@H]1CCN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(C)=O)C(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H30Cl3N3O3/c1-17(34)32-12-9-19(10-13-32)27(36)33-14-11-25(22(16-33)20-5-8-23(29)24(30)15-20)31(2)26(35)18-3-6-21(28)7-4-18/h3-8,15,19,22,25H,9-14,16H2,1-2H3/t22-,25+/m0/s1
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n/an/a 0.310n/an/an/an/a7.5n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligan receptor binding inhibitory activity using membrane fraction of CHO cell expressing human NK receptors.

US Patent US8470816 (2013)


BindingDB Entry DOI: 10.7270/Q2NZ8688
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM97487
PNG
(US8470816, 623)
Show SMILES CN([C@@H]1CCN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(=O)C1(O)CC1)C(=O)c1ccc(cc1)N1CCOCC1 |r|
Show InChI InChI=1S/C33H40Cl2N4O5/c1-36(30(40)22-2-5-25(6-3-22)37-16-18-44-19-17-37)29-10-15-39(21-26(29)24-4-7-27(34)28(35)20-24)31(41)23-8-13-38(14-9-23)32(42)33(43)11-12-33/h2-7,20,23,26,29,43H,8-19,21H2,1H3/t26-,29+/m0/s1
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n/an/a 0.310n/an/an/an/a7.5n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligan receptor binding inhibitory activity using membrane fraction of CHO cell expressing human NK receptors.

US Patent US8470816 (2013)


BindingDB Entry DOI: 10.7270/Q2NZ8688
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50098412
PNG
(CHEMBL3593400)
Show SMILES OC(=O)\C=C\C(O)=O.CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C14H18Cl2N2O2/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-12(15)13(16)6-10/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19)/t11-,14-/m0/s1
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n/an/a 0.330n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay

Bioorg Med Chem 23: 5000-14 (2015)


Article DOI: 10.1016/j.bmc.2015.05.017
BindingDB Entry DOI: 10.7270/Q22F7Q6R
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50558220
PNG
(CHEMBL4791288)
Show SMILES Cl.CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1 |r|
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n/an/a 0.330n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human NET expressed in CHO-K1 cells assessed as inhibition of [3H]-norepinephrine reuptake measured after 45 mins by Microscintillation...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.05.038
BindingDB Entry DOI: 10.7270/Q24B350H
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM97491
PNG
(US8470816, 635)
Show SMILES CN([C@@H]1CCN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(=O)CO)C(=O)c1ccc(cn1)C(F)(F)F |r|
Show InChI InChI=1S/C27H29Cl2F3N4O4/c1-34(26(40)22-5-3-18(13-33-22)27(30,31)32)23-8-11-36(14-19(23)17-2-4-20(28)21(29)12-17)25(39)16-6-9-35(10-7-16)24(38)15-37/h2-5,12-13,16,19,23,37H,6-11,14-15H2,1H3/t19-,23+/m0/s1
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n/an/a 0.360n/an/an/an/a7.5n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligan receptor binding inhibitory activity using membrane fraction of CHO cell expressing human NK receptors.

US Patent US8470816 (2013)


BindingDB Entry DOI: 10.7270/Q2NZ8688
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM97482
PNG
(US8470816, 268)
Show SMILES CN([C@@H]1CCN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(C)=O)C(=O)c1ccc(cc1)N1CCOCC1 |r|
Show InChI InChI=1S/C31H38Cl2N4O4/c1-21(38)35-12-9-23(10-13-35)31(40)37-14-11-29(26(20-37)24-5-8-27(32)28(33)19-24)34(2)30(39)22-3-6-25(7-4-22)36-15-17-41-18-16-36/h3-8,19,23,26,29H,9-18,20H2,1-2H3/t26-,29+/m0/s1
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligan receptor binding inhibitory activity using membrane fraction of CHO cell expressing human NK receptors.

US Patent US8470816 (2013)


BindingDB Entry DOI: 10.7270/Q2NZ8688
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM97472
PNG
(US8470816, 18)
Show SMILES CN([C@@H]1CCN(CC1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(C)=O)C(=O)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C27H30BrCl2N3O3/c1-17(34)32-12-9-19(10-13-32)27(36)33-14-11-25(22(16-33)20-5-8-23(29)24(30)15-20)31(2)26(35)18-3-6-21(28)7-4-18/h3-8,15,19,22,25H,9-14,16H2,1-2H3/t22?,25-/m1/s1
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n/an/a 0.450n/an/an/an/a7.5n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligan receptor binding inhibitory activity using membrane fraction of CHO cell expressing human NK receptors.

US Patent US8470816 (2013)


BindingDB Entry DOI: 10.7270/Q2NZ8688
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50285068
PNG
((S)-2-{[(1S,2S)-3-(3,4-Dichloro-phenyl)-2-(2-fluor...)
Show SMILES C[C@H](NC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C28H26Cl2FNO5/c1-16(32-26(33)14-20(28(36)37)15-27(34)35)22(11-17-7-10-23(29)24(30)12-17)19-8-9-21(25(31)13-19)18-5-3-2-4-6-18/h2-10,12-13,16,20,22H,11,14-15H2,1H3,(H,32,33)(H,34,35)(H,36,37)/t16-,20-,22+/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HepG2 Squalene Synthase (SQS)

Bioorg Med Chem Lett 5: 1989-1994 (1995)


Article DOI: 10.1016/0960-894X(95)00339-U
BindingDB Entry DOI: 10.7270/Q2B56K6F
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50285068
PNG
((S)-2-{[(1S,2S)-3-(3,4-Dichloro-phenyl)-2-(2-fluor...)
Show SMILES C[C@H](NC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C28H26Cl2FNO5/c1-16(32-26(33)14-20(28(36)37)15-27(34)35)22(11-17-7-10-23(29)24(30)12-17)19-8-9-21(25(31)13-19)18-5-3-2-4-6-18/h2-10,12-13,16,20,22H,11,14-15H2,1H3,(H,32,33)(H,34,35)(H,36,37)/t16-,20-,22+/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against squalene synthase (SQS) obtained from HepG2 cells

Bioorg Med Chem Lett 6: 463-466 (1996)


Article DOI: 10.1016/0960-894X(96)00033-9
BindingDB Entry DOI: 10.7270/Q2MG7PG7
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM97488
PNG
(US8470816, 629)
Show SMILES CCOc1cc(C=O)ccc1OCc1ccc(Cl)cc1
Show InChI InChI=1S/C29H36Cl2N4O4/c1-33(28(36)19-2-5-21(6-3-19)34-11-14-38-15-12-34)27-8-10-35(29(37)22-9-13-39-18-26(22)32)17-23(27)20-4-7-24(30)25(31)16-20/h2-7,16,22-23,26-27H,8-15,17-18,32H2,1H3/t22?,23-,26+,27+/m0/s1
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n/an/a 0.550n/an/an/an/a7.5n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligan receptor binding inhibitory activity using membrane fraction of CHO cell expressing human NK receptors.

US Patent US8470816 (2013)


BindingDB Entry DOI: 10.7270/Q2NZ8688
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM97480
PNG
(US8470816, 252)
Show SMILES COc1ccc(cc1)C(=O)N(C)[C@@H]1CCN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(C)=O |r|
Show InChI InChI=1S/C28H33Cl2N3O4/c1-18(34)32-13-10-20(11-14-32)28(36)33-15-12-26(23(17-33)21-6-9-24(29)25(30)16-21)31(2)27(35)19-4-7-22(37-3)8-5-19/h4-9,16,20,23,26H,10-15,17H2,1-3H3/t23-,26+/m0/s1
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n/an/a 0.560n/an/an/an/a7.5n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligan receptor binding inhibitory activity using membrane fraction of CHO cell expressing human NK receptors.

US Patent US8470816 (2013)


BindingDB Entry DOI: 10.7270/Q2NZ8688
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50182762
PNG
(CHEMBL3818471)
Show SMILES Cl.Cc1nnc([nH]1)-c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O |r|
Show InChI InChI=1S/C20H21ClFN5O2.ClH/c1-12-24-19(26-25-12)15-3-2-7-27(20(15)28)11-14-10-23-6-8-29-18(14)13-4-5-16(21)17(22)9-13;/h2-5,7,9,14,18,23H,6,8,10-11H2,1H3,(H,24,25,26);1H/t14-,18-;/m0./s1
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n/an/a 0.640n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...

Bioorg Med Chem 24: 3716-26 (2016)


Article DOI: 10.1016/j.bmc.2016.06.014
BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50403481
PNG
(CHEMBL2115091)
Show SMILES C[C@H](NC(=O)C[C@H](CC(O)=O)C(O)=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C28H26Cl2FNO5/c1-16(32-26(33)14-20(28(36)37)15-27(34)35)22(11-17-7-10-23(29)24(30)12-17)19-8-9-21(25(31)13-19)18-5-3-2-4-6-18/h2-10,12-13,16,20,22H,11,14-15H2,1H3,(H,32,33)(H,34,35)(H,36,37)/t16-,20+,22+/m0/s1
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n/an/a 0.730n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HepG2 Squalene Synthase (SQS)

Bioorg Med Chem Lett 5: 1989-1994 (1995)


Article DOI: 10.1016/0960-894X(95)00339-U
BindingDB Entry DOI: 10.7270/Q2B56K6F
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50098413
PNG
(CHEMBL3593399)
Show SMILES Cl.CN(C)C(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C14H18Cl2N2O2/c1-18(2)14(19)10-8-17-5-6-20-13(10)9-3-4-11(15)12(16)7-9/h3-4,7,10,13,17H,5-6,8H2,1-2H3/t10-,13+/m1/s1
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n/an/a 0.770n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay

Bioorg Med Chem 23: 5000-14 (2015)


Article DOI: 10.1016/j.bmc.2015.05.017
BindingDB Entry DOI: 10.7270/Q22F7Q6R
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM97478
PNG
(US8470816, 91)
Show SMILES CN([C@@H]1CCN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(C)=O)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C29H29Cl2F6N3O3/c1-16(41)39-8-5-17(6-9-39)27(43)40-10-7-25(22(15-40)18-3-4-23(30)24(31)13-18)38(2)26(42)19-11-20(28(32,33)34)14-21(12-19)29(35,36)37/h3-4,11-14,17,22,25H,5-10,15H2,1-2H3/t22-,25+/m0/s1
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n/an/a 0.790n/an/an/an/a7.5n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligan receptor binding inhibitory activity using membrane fraction of CHO cell expressing human NK receptors.

US Patent US8470816 (2013)


BindingDB Entry DOI: 10.7270/Q2NZ8688
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM97484
PNG
(US8470816, 318)
Show SMILES CN([C@@H]1CCN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(C)=O)C(=O)c1ccc(Br)cn1 |r|
Show InChI InChI=1S/C26H29BrCl2N4O3/c1-16(34)32-10-7-17(8-11-32)25(35)33-12-9-24(20(15-33)18-3-5-21(28)22(29)13-18)31(2)26(36)23-6-4-19(27)14-30-23/h3-6,13-14,17,20,24H,7-12,15H2,1-2H3/t20-,24+/m0/s1
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n/an/a 0.820n/an/an/an/a7.5n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligan receptor binding inhibitory activity using membrane fraction of CHO cell expressing human NK receptors.

US Patent US8470816 (2013)


BindingDB Entry DOI: 10.7270/Q2NZ8688
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50182761
PNG
(CHEMBL3818345)
Show SMILES Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1Cn1cccc(-c2noc(=O)[nH]2)c1=O |r|
Show InChI InChI=1S/C19H18ClFN4O4.ClH/c20-14-4-3-11(8-15(14)21)16-12(9-22-5-7-28-16)10-25-6-1-2-13(18(25)26)17-23-19(27)29-24-17;/h1-4,6,8,12,16,22H,5,7,9-10H2,(H,23,24,27);1H/t12-,16-;/m0./s1
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n/an/a 1n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...

Bioorg Med Chem 24: 3716-26 (2016)


Article DOI: 10.1016/j.bmc.2016.06.014
BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM97475
PNG
(US8470816, 30)
Show SMILES CN([C@@H]1CCN(CC1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(C)=O)C(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H30Cl3N3O3/c1-17(34)32-12-9-19(10-13-32)27(36)33-14-11-25(22(16-33)20-5-8-23(29)24(30)15-20)31(2)26(35)18-3-6-21(28)7-4-18/h3-8,15,19,22,25H,9-14,16H2,1-2H3/t22?,25-/m1/s1
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n/an/a 1.10n/an/an/an/a7.5n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Radioligan receptor binding inhibitory activity using membrane fraction of CHO cell expressing human NK receptors.

US Patent US8470816 (2013)


BindingDB Entry DOI: 10.7270/Q2NZ8688
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50182759
PNG
(CHEMBL3819441)
Show SMILES Cl.OC(=O)c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O |r|
Show InChI InChI=1S/C18H18ClFN2O4.ClH/c19-14-4-3-11(8-15(14)20)16-12(9-21-5-7-26-16)10-22-6-1-2-13(17(22)23)18(24)25;/h1-4,6,8,12,16,21H,5,7,9-10H2,(H,24,25);1H/t12-,16-;/m0./s1
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n/an/a 1.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...

Bioorg Med Chem 24: 3716-26 (2016)


Article DOI: 10.1016/j.bmc.2016.06.014
BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50558224
PNG
(CHEMBL4753874)
Show SMILES Cl.COCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1 |r|
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human NET expressed in CHO-K1 cells assessed as inhibition of [3H]-norepinephrine reuptake measured after 45 mins by Microscintillation...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.05.038
BindingDB Entry DOI: 10.7270/Q24B350H
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50285065
PNG
((S)-2-{[(1S,2S)-2-Biphenyl-4-yl-3-(3,4-dichloro-ph...)
Show SMILES C[C@H](NC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C28H27Cl2NO5/c1-17(31-26(32)15-22(28(35)36)16-27(33)34)23(13-18-7-12-24(29)25(30)14-18)21-10-8-20(9-11-21)19-5-3-2-4-6-19/h2-12,14,17,22-23H,13,15-16H2,1H3,(H,31,32)(H,33,34)(H,35,36)/t17-,22-,23+/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HepG2 Squalene Synthase (SQS)

Bioorg Med Chem Lett 5: 1989-1994 (1995)


Article DOI: 10.1016/0960-894X(95)00339-U
BindingDB Entry DOI: 10.7270/Q2B56K6F
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50182760
PNG
(CHEMBL3818946)
Show SMILES Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1Cn1cccc(-c2nnn[nH]2)c1=O |r|
Show InChI InChI=1S/C18H18ClFN6O2.ClH/c19-14-4-3-11(8-15(14)20)16-12(9-21-5-7-28-16)10-26-6-1-2-13(18(26)27)17-22-24-25-23-17;/h1-4,6,8,12,16,21H,5,7,9-10H2,(H,22,23,24,25);1H/t12-,16-;/m0./s1
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n/an/a 1.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...

Bioorg Med Chem 24: 3716-26 (2016)


Article DOI: 10.1016/j.bmc.2016.06.014
BindingDB Entry DOI: 10.7270/Q2NP26B4
More data for this
Ligand-Target Pair
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