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Compile Data Set for Download or QSAR

Found 284 hits with Last Name = 'yasoshima' and Initial = 'k'   
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
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258546
PNG
(CHEMBL4087727)
PDB
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32n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
With-No-Lysine (K) Kinase 2 (WNK2)


(Homo sapiens (Human))
BDBM203827
PNG
(N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...)
Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32)
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n/an/a 1n/an/an/an/a7.325



Novartis Institutes



Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ...


Nat Chem Biol 12: 896-898 (2016)


Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50344367
PNG
(1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(7-hydrox...)
Show SMILES Oc1ccc2cccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c2c1
Show InChI InChI=1S/C18H12ClF3N2O2/c19-15-7-5-11(8-14(15)18(20,21)22)23-17(26)24-16-3-1-2-10-4-6-12(25)9-13(10)16/h1-9,25H,(H2,23,24,26)
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n/an/a 2.20n/an/an/an/an/an/a



Bayer Yakuhin, Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifear...


Bioorg Med Chem Lett 22: 3408-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.108
BindingDB Entry DOI: 10.7270/Q2C24XF7
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50382237
PNG
(CHEMBL2024668)
Show SMILES OC1CCc2cccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c2C1
Show InChI InChI=1S/C18H16ClF3N2O2/c19-15-7-5-11(8-14(15)18(20,21)22)23-17(26)24-16-3-1-2-10-4-6-12(25)9-13(10)16/h1-3,5,7-8,12,25H,4,6,9H2,(H2,23,24,26)
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n/an/a 3.30n/an/an/an/an/an/a



Bayer Yakuhin, Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifear...


Bioorg Med Chem Lett 22: 3408-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.108
BindingDB Entry DOI: 10.7270/Q2C24XF7
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50382237
PNG
(CHEMBL2024668)
Show SMILES OC1CCc2cccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c2C1
Show InChI InChI=1S/C18H16ClF3N2O2/c19-15-7-5-11(8-14(15)18(20,21)22)23-17(26)24-16-3-1-2-10-4-6-12(25)9-13(10)16/h1-3,5,7-8,12,25H,4,6,9H2,(H2,23,24,26)
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n/an/a 3.80n/an/an/an/an/an/a



Bayer Yakuhin, Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifear...


Bioorg Med Chem Lett 22: 3408-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.108
BindingDB Entry DOI: 10.7270/Q2C24XF7
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50160523
PNG
(1-Benzyl-2-[2-(3-tert-butyl-ureido)-ethyl]-1H-benz...)
Show SMILES CC(C)(C)NC(=O)NCCc1nc2cc(ccc2n1Cc1ccccc1)S(=O)(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C28H32ClN5O3S/c1-28(2,3)33-27(35)30-16-15-26-32-24-17-23(38(36,37)31-18-20-9-11-22(29)12-10-20)13-14-25(24)34(26)19-21-7-5-4-6-8-21/h4-14,17,31H,15-16,18-19H2,1-3H3,(H2,30,33,35)
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n/an/a 3.90n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound towards rat leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 805-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.090
BindingDB Entry DOI: 10.7270/Q27M07D8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258566
PNG
(CHEMBL4088706)
PDB
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Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50160523
PNG
(1-Benzyl-2-[2-(3-tert-butyl-ureido)-ethyl]-1H-benz...)
Show SMILES CC(C)(C)NC(=O)NCCc1nc2cc(ccc2n1Cc1ccccc1)S(=O)(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C28H32ClN5O3S/c1-28(2,3)33-27(35)30-16-15-26-32-24-17-23(38(36,37)31-18-20-9-11-22(29)12-10-20)13-14-25(24)34(26)19-21-7-5-4-6-8-21/h4-14,17,31H,15-16,18-19H2,1-3H3,(H2,30,33,35)
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n/an/a 4.20n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound towards human leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 805-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.090
BindingDB Entry DOI: 10.7270/Q27M07D8
More data for this
Ligand-Target Pair
With-No-Lysine (K) Kinase 1 (WNK1)


(Homo sapiens (Human))
BDBM203827
PNG
(N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...)
Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32)
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n/an/a 5n/an/an/an/a7.325



Novartis Institutes



Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ...


Nat Chem Biol 12: 896-898 (2016)


Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258547
PNG
(CHEMBL4098876)
PDB
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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
With-No-Lysine (K) Kinase 3 (WNK3)


(Homo sapiens (Human))
BDBM203827
PNG
(N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...)
Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32)
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n/an/a 6n/an/an/an/a7.325



Novartis Institutes



Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ...


Nat Chem Biol 12: 896-898 (2016)


Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5
More data for this
Ligand-Target Pair
With-No-Lysine (K) Kinase 4 (WNK4)


(Homo sapiens (Human))
BDBM203827
PNG
(N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...)
Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32)
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n/an/a 9n/an/an/an/a7.325



Novartis Institutes



Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ...


Nat Chem Biol 12: 896-898 (2016)


Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50382245
PNG
(CHEMBL2024494)
Show SMILES Oc1ccc2cccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c2c1F
Show InChI InChI=1S/C18H11ClF4N2O2/c19-12-6-5-10(8-11(12)18(21,22)23)24-17(27)25-13-3-1-2-9-4-7-14(26)16(20)15(9)13/h1-8,26H,(H2,24,25,27)
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n/an/a 9.10n/an/an/an/an/an/a



Bayer Yakuhin, Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifear...


Bioorg Med Chem Lett 22: 3408-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.108
BindingDB Entry DOI: 10.7270/Q2C24XF7
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50160511
PNG
(1-Benzyl-2-[2-(3-tert-butyl-ureido)-ethyl]-1H-benz...)
Show SMILES CC(C)(C)NC(=O)NCCc1nc2cc(ccc2n1Cc1ccccc1)S(=O)(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C28H32FN5O3S/c1-28(2,3)33-27(35)30-16-15-26-32-24-17-23(38(36,37)31-18-20-9-11-22(29)12-10-20)13-14-25(24)34(26)19-21-7-5-4-6-8-21/h4-14,17,31H,15-16,18-19H2,1-3H3,(H2,30,33,35)
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n/an/a 12n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound towards rat leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 805-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.090
BindingDB Entry DOI: 10.7270/Q27M07D8
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50160515
PNG
(1-Benzyl-2-[2-(3-tert-butyl-ureido)-ethyl]-1H-benz...)
Show SMILES CC(C)(C)NC(=O)NCCc1nc2cc(ccc2n1Cc1ccccc1)S(=O)(=O)NCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C28H31Cl2N5O3S/c1-28(2,3)34-27(36)31-14-13-26-33-24-16-22(11-12-25(24)35(26)18-19-7-5-4-6-8-19)39(37,38)32-17-20-9-10-21(29)15-23(20)30/h4-12,15-16,32H,13-14,17-18H2,1-3H3,(H2,31,34,36)
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n/an/a 14n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound towards rat leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 805-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.090
BindingDB Entry DOI: 10.7270/Q27M07D8
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50382240
PNG
(CHEMBL2024667)
Show SMILES Cc1cccc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)c1CCO
Show InChI InChI=1S/C17H16ClF3N2O2/c1-10-3-2-4-15(12(10)7-8-24)23-16(25)22-11-5-6-14(18)13(9-11)17(19,20)21/h2-6,9,24H,7-8H2,1H3,(H2,22,23,25)
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n/an/a 16n/an/an/an/an/an/a



Bayer Yakuhin, Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifear...


Bioorg Med Chem Lett 22: 3408-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.108
BindingDB Entry DOI: 10.7270/Q2C24XF7
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50165518
PNG
(1-tert-Butyl-3-[2-(2-methoxy-5-nitro-benzylsulfany...)
Show SMILES CCCn1c(SCc2cc(ccc2OC)[N+]([O-])=O)nc2cc(NC(=O)NC(C)(C)C)ccc12
Show InChI InChI=1S/C23H29N5O4S/c1-6-11-27-19-9-7-16(24-21(29)26-23(2,3)4)13-18(19)25-22(27)33-14-15-12-17(28(30)31)8-10-20(15)32-5/h7-10,12-13H,6,11,14H2,1-5H3,(H2,24,26,29)
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n/an/a 18n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration against human leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 2265-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.030
BindingDB Entry DOI: 10.7270/Q2GB23K1
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312718
PNG
(CHEMBL479527 | torcetrapib)
Show SMILES CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c2cc(ccc12)C(F)(F)F |r|
Show InChI InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc.

Curated by ChEMBL




J Med Chem 60: 8466-8481 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00900
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50348228
PNG
(CHEMBL1800807)
Show SMILES COc1cc(F)c(cc1-c1ccc(cc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)C |r|
Show InChI InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc.

Curated by ChEMBL




J Med Chem 60: 8466-8481 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00900
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50382243
PNG
(CHEMBL2024492)
Show SMILES Oc1ccc2c(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cccc2c1
Show InChI InChI=1S/C18H12ClF3N2O2/c19-15-7-4-11(9-14(15)18(20,21)22)23-17(26)24-16-3-1-2-10-8-12(25)5-6-13(10)16/h1-9,25H,(H2,23,24,26)
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n/an/a 18n/an/an/an/an/an/a



Bayer Yakuhin, Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifear...


Bioorg Med Chem Lett 22: 3408-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.108
BindingDB Entry DOI: 10.7270/Q2C24XF7
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50165530
PNG
(6-(3-tert-Butyl-ureido)-2-(2-methoxy-5-nitro-benzy...)
Show SMILES CCCn1c(SCc2cc(ccc2OC)[N+]([O-])=O)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCCN(C)C)c12
Show InChI InChI=1S/C29H41N7O5S/c1-8-13-35-25-22(26(37)30-12-9-14-34(5)6)16-20(31-27(38)33-29(2,3)4)17-23(25)32-28(35)42-18-19-15-21(36(39)40)10-11-24(19)41-7/h10-11,15-17H,8-9,12-14,18H2,1-7H3,(H,30,37)(H2,31,33,38)
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n/an/a 19n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration against rat leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 2265-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.030
BindingDB Entry DOI: 10.7270/Q2GB23K1
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50160511
PNG
(1-Benzyl-2-[2-(3-tert-butyl-ureido)-ethyl]-1H-benz...)
Show SMILES CC(C)(C)NC(=O)NCCc1nc2cc(ccc2n1Cc1ccccc1)S(=O)(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C28H32FN5O3S/c1-28(2,3)33-27(35)30-16-15-26-32-24-17-23(38(36,37)31-18-20-9-11-22(29)12-10-20)13-14-25(24)34(26)19-21-7-5-4-6-8-21/h4-14,17,31H,15-16,18-19H2,1-3H3,(H2,30,33,35)
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n/an/a 20n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound towards human leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 805-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.090
BindingDB Entry DOI: 10.7270/Q27M07D8
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50165553
PNG
(6-(3-tert-Butyl-ureido)-2-(2-methoxy-5-nitro-benzy...)
Show SMILES CCCn1c(SCc2cc(ccc2OC)[N+]([O-])=O)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCCN(C)Cc3ccccc3)c12
Show InChI InChI=1S/C35H45N7O5S/c1-7-17-41-31-28(32(43)36-16-11-18-40(5)22-24-12-9-8-10-13-24)20-26(37-33(44)39-35(2,3)4)21-29(31)38-34(41)48-23-25-19-27(42(45)46)14-15-30(25)47-6/h8-10,12-15,19-21H,7,11,16-18,22-23H2,1-6H3,(H,36,43)(H2,37,39,44)
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n/an/a 21n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration against rat leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 2265-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.030
BindingDB Entry DOI: 10.7270/Q2GB23K1
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50165538
PNG
(6-(3-tert-Butyl-ureido)-2-(2-methoxy-5-nitro-benzy...)
Show SMILES CCCn1c(SCc2cc(ccc2OC)[N+]([O-])=O)nc2cc(NC(=O)NC(C)(C)C)cc(C(O)=O)c12
Show InChI InChI=1S/C24H29N5O6S/c1-6-9-28-20-17(21(30)31)11-15(25-22(32)27-24(2,3)4)12-18(20)26-23(28)36-13-14-10-16(29(33)34)7-8-19(14)35-5/h7-8,10-12H,6,9,13H2,1-5H3,(H,30,31)(H2,25,27,32)
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n/an/a 21n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration against human leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 2265-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.030
BindingDB Entry DOI: 10.7270/Q2GB23K1
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM124871
PNG
(US8759365, 9-4 | US8759365, 9-5)
Show SMILES CCC(C)OC(=O)N1C[C@H](C[C@H]1CC)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ncc(cn1)-c1cnn(C)c1 |r|
Show InChI InChI=1S/C28H32F6N6O2/c1-5-17(3)42-26(41)40-16-24(10-23(40)6-2)39(25-35-11-19(12-36-25)20-13-37-38(4)15-20)14-18-7-21(27(29,30)31)9-22(8-18)28(32,33)34/h7-9,11-13,15,17,23-24H,5-6,10,14,16H2,1-4H3/t17?,23-,24+/m1/s1
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n/an/a 21n/an/an/an/a7.437



Novartis AG

US Patent


Assay Description
CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #...


US Patent US8759365 (2014)


BindingDB Entry DOI: 10.7270/Q2NG4P95
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50160515
PNG
(1-Benzyl-2-[2-(3-tert-butyl-ureido)-ethyl]-1H-benz...)
Show SMILES CC(C)(C)NC(=O)NCCc1nc2cc(ccc2n1Cc1ccccc1)S(=O)(=O)NCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C28H31Cl2N5O3S/c1-28(2,3)34-27(36)31-14-13-26-33-24-16-22(11-12-25(24)35(26)18-19-7-5-4-6-8-19)39(37,38)32-17-20-9-10-21(29)15-23(20)30/h4-12,15-16,32H,13-14,17-18H2,1-3H3,(H2,31,34,36)
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n/an/a 22n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound towards human leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 805-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.090
BindingDB Entry DOI: 10.7270/Q27M07D8
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50165528
PNG
(6-(3-tert-Butyl-ureido)-2-(2-methoxy-5-nitro-benzy...)
Show SMILES CCCn1c(SCc2cc(ccc2OC)[N+]([O-])=O)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NC)c12
Show InChI InChI=1S/C25H32N6O5S/c1-7-10-30-21-18(22(32)26-5)12-16(27-23(33)29-25(2,3)4)13-19(21)28-24(30)37-14-15-11-17(31(34)35)8-9-20(15)36-6/h8-9,11-13H,7,10,14H2,1-6H3,(H,26,32)(H2,27,29,33)
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n/an/a 23n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration against rat leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 2265-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.030
BindingDB Entry DOI: 10.7270/Q2GB23K1
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50165539
PNG
(1-tert-Butyl-3-[1-butyl-2-(2-methoxy-5-nitro-benzy...)
Show SMILES CCCCn1c(SCc2cc(ccc2OC)[N+]([O-])=O)nc2cc(NC(=O)NC(C)(C)C)ccc12
Show InChI InChI=1S/C24H31N5O4S/c1-6-7-12-28-20-10-8-17(25-22(30)27-24(2,3)4)14-19(20)26-23(28)34-15-16-13-18(29(31)32)9-11-21(16)33-5/h8-11,13-14H,6-7,12,15H2,1-5H3,(H2,25,27,30)
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n/an/a 23n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration against human leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 2265-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.030
BindingDB Entry DOI: 10.7270/Q2GB23K1
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM124882
PNG
(US8759365, 6)
Show SMILES CC[C@@H]1C[C@@H](CN1C(=O)OC(C)C)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ncc(cn1)-c1cnn(C)c1 |r|
Show InChI InChI=1S/C27H30F6N6O2/c1-5-22-9-23(15-39(22)25(40)41-16(2)3)38(24-34-10-18(11-35-24)19-12-36-37(4)14-19)13-17-6-20(26(28,29)30)8-21(7-17)27(31,32)33/h6-8,10-12,14,16,22-23H,5,9,13,15H2,1-4H3/t22-,23+/m1/s1
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n/an/a 23n/an/an/an/a7.437



Novartis AG

US Patent


Assay Description
CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #...


US Patent US8759365 (2014)


BindingDB Entry DOI: 10.7270/Q2NG4P95
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM124884
PNG
(US8759365, 16-2)
Show SMILES CC[C@H]1C[C@H](CN1C(=O)N1CCCCC1)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ncc(cn1)-c1cnn(C)c1
Show InChI InChI=1S/C29H33F6N7O/c1-3-24-12-25(18-42(24)27(43)40-7-5-4-6-8-40)41(26-36-13-20(14-37-26)21-15-38-39(2)17-21)16-19-9-22(28(30,31)32)11-23(10-19)29(33,34)35/h9-11,13-15,17,24-25H,3-8,12,16,18H2,1-2H3/t24-,25+/m0/s1
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n/an/a 25n/an/an/an/a7.437



Novartis AG

US Patent


Assay Description
CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #...


US Patent US8759365 (2014)


BindingDB Entry DOI: 10.7270/Q2NG4P95
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50165533
PNG
(6-(3-tert-Butyl-ureido)-2-(2-methoxy-5-nitro-benzy...)
Show SMILES CCCn1c(SCc2cc(ccc2OC)[N+]([O-])=O)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCc3ccccn3)c12
Show InChI InChI=1S/C31H37N7O5S/c1-6-15-37-27-24(28(39)33-14-12-21-9-7-8-13-32-21)17-22(34-29(40)36-31(2,3)4)18-25(27)35-30(37)44-19-20-16-23(38(41)42)10-11-26(20)43-5/h7-11,13,16-18H,6,12,14-15,19H2,1-5H3,(H,33,39)(H2,34,36,40)
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n/an/a 27n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration against human leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 2265-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.030
BindingDB Entry DOI: 10.7270/Q2GB23K1
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50165544
PNG
(1-[1-Benzyl-2-(2-methoxy-5-nitro-benzylsulfanyl)-1...)
Show SMILES COc1ccc(cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1Cc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C27H29N5O4S/c1-27(2,3)30-25(33)28-20-10-12-23-22(15-20)29-26(31(23)16-18-8-6-5-7-9-18)37-17-19-14-21(32(34)35)11-13-24(19)36-4/h5-15H,16-17H2,1-4H3,(H2,28,30,33)
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n/an/a 28n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration against human leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 2265-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.030
BindingDB Entry DOI: 10.7270/Q2GB23K1
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50382248
PNG
(CHEMBL2024498)
Show SMILES CNc1ccc2cccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c2c1
Show InChI InChI=1S/C19H15ClF3N3O/c1-24-12-6-5-11-3-2-4-17(14(11)9-12)26-18(27)25-13-7-8-16(20)15(10-13)19(21,22)23/h2-10,24H,1H3,(H2,25,26,27)
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n/an/a 30n/an/an/an/an/an/a



Bayer Yakuhin, Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifear...


Bioorg Med Chem Lett 22: 3408-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.108
BindingDB Entry DOI: 10.7270/Q2C24XF7
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50410086
PNG
(CHEMBL2096778)
Show SMILES CC(C)(C)CNC(=O)NCCc1nc2cc(ccc2n1Cc1ccccc1)S(=O)(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C29H34FN5O3S/c1-29(2,3)20-32-28(36)31-16-15-27-34-25-17-24(39(37,38)33-18-21-9-11-23(30)12-10-21)13-14-26(25)35(27)19-22-7-5-4-6-8-22/h4-14,17,33H,15-16,18-20H2,1-3H3,(H2,31,32,36)
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n/an/a 30n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound towards rat leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 805-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.090
BindingDB Entry DOI: 10.7270/Q27M07D8
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM124878
PNG
(US8759365, 23-10)
Show SMILES CC[C@@H]1C[C@@H](CN1c1nc(ncc1Cl)N1CCC(O)CC1)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ncc(cn1)-c1cnn(C)c1 |r|
Show InChI InChI=1S/C32H34ClF6N9O/c1-3-24-11-25(18-47(24)28-27(33)15-42-30(44-28)46-6-4-26(49)5-7-46)48(29-40-12-20(13-41-29)21-14-43-45(2)17-21)16-19-8-22(31(34,35)36)10-23(9-19)32(37,38)39/h8-10,12-15,17,24-26,49H,3-7,11,16,18H2,1-2H3/t24-,25+/m1/s1
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n/an/a 30n/an/an/an/a7.437



Novartis AG

US Patent


Assay Description
CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #...


US Patent US8759365 (2014)


BindingDB Entry DOI: 10.7270/Q2NG4P95
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50165521
PNG
(6-(3-tert-Butyl-ureido)-2-(2-methoxy-5-nitro-benzy...)
Show SMILES CCCn1c(SCc2cc(ccc2OC)[N+]([O-])=O)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCc3ccccn3)c12
Show InChI InChI=1S/C30H35N7O5S/c1-6-13-36-26-23(27(38)32-17-20-9-7-8-12-31-20)15-21(33-28(39)35-30(2,3)4)16-24(26)34-29(36)43-18-19-14-22(37(40)41)10-11-25(19)42-5/h7-12,14-16H,6,13,17-18H2,1-5H3,(H,32,38)(H2,33,35,39)
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n/an/a 31n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration against human leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 2265-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.030
BindingDB Entry DOI: 10.7270/Q2GB23K1
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50382232
PNG
(CHEMBL2024660)
Show SMILES FC(F)(F)c1nc2cccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C16H9ClF6N4O/c17-9-5-4-7(6-8(9)15(18,19)20)24-14(28)26-11-3-1-2-10-12(11)27-13(25-10)16(21,22)23/h1-6H,(H,25,27)(H2,24,26,28)
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n/an/a 32n/an/an/an/an/an/a



Bayer Yakuhin, Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifear...


Bioorg Med Chem Lett 22: 3408-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.108
BindingDB Entry DOI: 10.7270/Q2C24XF7
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM124876
PNG
(US8759365, 17)
Show SMILES CC[C@@H]1C[C@@H](CN1C(=O)N1CCOCC1)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ncc(cn1)-c1cnn(C)c1
Show InChI InChI=1S/C28H31F6N7O2/c1-3-23-11-24(17-41(23)26(42)39-4-6-43-7-5-39)40(25-35-12-19(13-36-25)20-14-37-38(2)16-20)15-18-8-21(27(29,30)31)10-22(9-18)28(32,33)34/h8-10,12-14,16,23-24H,3-7,11,15,17H2,1-2H3/t23-,24+/m1/s1
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n/an/a 32n/an/an/an/a7.437



Novartis AG

US Patent


Assay Description
CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #...


US Patent US8759365 (2014)


BindingDB Entry DOI: 10.7270/Q2NG4P95
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50165563
PNG
(1-tert-Butyl-3-[2-(2-methoxy-5-nitro-benzylsulfany...)
Show SMILES COc1ccc(cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1Cc1cccnc1)[N+]([O-])=O
Show InChI InChI=1S/C26H28N6O4S/c1-26(2,3)30-24(33)28-19-7-9-22-21(13-19)29-25(31(22)15-17-6-5-11-27-14-17)37-16-18-12-20(32(34)35)8-10-23(18)36-4/h5-14H,15-16H2,1-4H3,(H2,28,30,33)
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n/an/a 33n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration against human leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 2265-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.030
BindingDB Entry DOI: 10.7270/Q2GB23K1
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50382231
PNG
(CHEMBL2024659)
Show SMILES FC(F)(F)c1cc(NC(=O)Nc2cccc3[nH]ccc23)ccc1Cl
Show InChI InChI=1S/C16H11ClF3N3O/c17-12-5-4-9(8-11(12)16(18,19)20)22-15(24)23-14-3-1-2-13-10(14)6-7-21-13/h1-8,21H,(H2,22,23,24)
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n/an/a 33n/an/an/an/an/an/a



Bayer Yakuhin, Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifear...


Bioorg Med Chem Lett 22: 3408-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.108
BindingDB Entry DOI: 10.7270/Q2C24XF7
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50382247
PNG
(CHEMBL2024497)
Show SMILES Nc1ccc2cccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c2c1
Show InChI InChI=1S/C18H13ClF3N3O/c19-15-7-6-12(9-14(15)18(20,21)22)24-17(26)25-16-3-1-2-10-4-5-11(23)8-13(10)16/h1-9H,23H2,(H2,24,25,26)
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n/an/a 34n/an/an/an/an/an/a



Bayer Yakuhin, Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifear...


Bioorg Med Chem Lett 22: 3408-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.108
BindingDB Entry DOI: 10.7270/Q2C24XF7
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM124881
PNG
(US8759365, 14)
Show SMILES CC[C@@H]1C[C@@H](CN1C(=O)OC(C)C)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ncc(cn1)-c1cn[nH]c1
Show InChI InChI=1S/C26H28F6N6O2/c1-4-21-8-22(14-38(21)24(39)40-15(2)3)37(23-33-9-17(10-34-23)18-11-35-36-12-18)13-16-5-19(25(27,28)29)7-20(6-16)26(30,31)32/h5-7,9-12,15,21-22H,4,8,13-14H2,1-3H3,(H,35,36)/t21-,22+/m1/s1
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n/an/a 34n/an/an/an/a7.437



Novartis AG

US Patent


Assay Description
CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #...


US Patent US8759365 (2014)


BindingDB Entry DOI: 10.7270/Q2NG4P95
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50165557
PNG
(6-(3-tert-Butyl-ureido)-2-(2-methoxy-5-nitro-benzy...)
Show SMILES CCCn1c(SCc2cc(ccc2OC)[N+]([O-])=O)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCc3ccncc3)c12
Show InChI InChI=1S/C30H35N7O5S/c1-6-13-36-26-23(27(38)32-17-19-9-11-31-12-10-19)15-21(33-28(39)35-30(2,3)4)16-24(26)34-29(36)43-18-20-14-22(37(40)41)7-8-25(20)42-5/h7-12,14-16H,6,13,17-18H2,1-5H3,(H,32,38)(H2,33,35,39)
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n/an/a 35n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration against rat leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 2265-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.030
BindingDB Entry DOI: 10.7270/Q2GB23K1
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50165551
PNG
(6-(3-tert-Butyl-ureido)-2-(2-methoxy-5-nitro-benzy...)
Show SMILES CCCn1c(SCc2cc(ccc2OC)[N+]([O-])=O)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)OC)c12
Show InChI InChI=1S/C25H31N5O6S/c1-7-10-29-21-18(22(31)36-6)12-16(26-23(32)28-25(2,3)4)13-19(21)27-24(29)37-14-15-11-17(30(33)34)8-9-20(15)35-5/h8-9,11-13H,7,10,14H2,1-6H3,(H2,26,28,32)
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n/an/a 37n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration against human leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 2265-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.030
BindingDB Entry DOI: 10.7270/Q2GB23K1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258598
PNG
(CHEMBL4091128)
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n/an/a 39n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM124875
PNG
(US8759365, 16)
Show SMILES CC[C@@H]1C[C@@H](CN1C(=O)N1CCCC1)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ncc(cn1)-c1cnn(C)c1
Show InChI InChI=1S/C28H31F6N7O/c1-3-23-11-24(17-41(23)26(42)39-6-4-5-7-39)40(25-35-12-19(13-36-25)20-14-37-38(2)16-20)15-18-8-21(27(29,30)31)10-22(9-18)28(32,33)34/h8-10,12-14,16,23-24H,3-7,11,15,17H2,1-2H3/t23-,24+/m1/s1
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n/an/a 39n/an/an/an/a7.437



Novartis AG

US Patent


Assay Description
CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #...


US Patent US8759365 (2014)


BindingDB Entry DOI: 10.7270/Q2NG4P95
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50165528
PNG
(6-(3-tert-Butyl-ureido)-2-(2-methoxy-5-nitro-benzy...)
Show SMILES CCCn1c(SCc2cc(ccc2OC)[N+]([O-])=O)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NC)c12
Show InChI InChI=1S/C25H32N6O5S/c1-7-10-30-21-18(22(32)26-5)12-16(27-23(33)29-25(2,3)4)13-19(21)28-24(30)37-14-15-11-17(31(34)35)8-9-20(15)36-6/h8-9,11-13H,7,10,14H2,1-6H3,(H,26,32)(H2,27,29,33)
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n/an/a 41n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration against human leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 2265-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.030
BindingDB Entry DOI: 10.7270/Q2GB23K1
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM124868
PNG
(US8759365, 9-1)
Show SMILES CCC(CC)OC(=O)N1C[C@H](C[C@H]1CC)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ncc(cn1)-c1cnn(C)c1 |r|
Show InChI InChI=1S/C29H34F6N6O2/c1-5-23-11-24(17-41(23)27(42)43-25(6-2)7-3)40(26-36-12-19(13-37-26)20-14-38-39(4)16-20)15-18-8-21(28(30,31)32)10-22(9-18)29(33,34)35/h8-10,12-14,16,23-25H,5-7,11,15,17H2,1-4H3/t23-,24+/m1/s1
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n/an/a 41n/an/an/an/a7.437



Novartis AG

US Patent


Assay Description
CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #...


US Patent US8759365 (2014)


BindingDB Entry DOI: 10.7270/Q2NG4P95
More data for this
Ligand-Target Pair
With-No-Lysine (K) Kinase 1 (WNK1)


(Homo sapiens (Human))
BDBM203827
PNG
(N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...)
Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32)
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n/an/a 41n/an/an/an/a7.34



Novartis Institutes



Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ...


Nat Chem Biol 12: 896-898 (2016)


Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50165523
PNG
(1-tert-Butyl-3-[1-ethyl-2-(2-methoxy-5-nitro-benzy...)
Show SMILES CCn1c(SCc2cc(ccc2OC)[N+]([O-])=O)nc2cc(NC(=O)NC(C)(C)C)ccc12
Show InChI InChI=1S/C22H27N5O4S/c1-6-26-18-9-7-15(23-20(28)25-22(2,3)4)12-17(18)24-21(26)32-13-14-11-16(27(29)30)8-10-19(14)31-5/h7-12H,6,13H2,1-5H3,(H2,23,25,28)
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n/an/a 42n/an/an/an/an/an/a



Kyoto 619-0216

Curated by ChEMBL


Assay Description
Inhibitory concentration against human leutinizing releasing hormone receptor


Bioorg Med Chem Lett 15: 2265-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.030
BindingDB Entry DOI: 10.7270/Q2GB23K1
More data for this
Ligand-Target Pair
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