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Compile Data Set for Download or QSAR

Found 3488 hits with Last Name = 'ju' 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
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331916
PNG
((S)-2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihy...)
Show SMILES CC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C31H29N3O3S/c1-2-26(22-11-7-4-8-12-22)33-28(35)20-37-23-14-16-27-25(19-23)24(15-13-21-9-5-3-6-10-21)29(30(36)34-27)31-32-17-18-38-31/h3-12,14,16-19,26H,2,13,15,20H2,1H3,(H,33,35)(H,34,36)/t26-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at adenosien A2B receptor in human HMC-1 cells assessed as inhibition of NECA-induced IL-8 release after 6 hr by ELISA


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331917
PNG
((R)-N-(2-hydroxy-1-phenylethyl)-2-(2-oxo-4-pheneth...)
Show SMILES OC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C30H27N3O4S/c34-18-26(21-9-5-2-6-10-21)32-27(35)19-37-22-12-14-25-24(17-22)23(13-11-20-7-3-1-4-8-20)28(29(36)33-25)30-31-15-16-38-30/h1-10,12,14-17,26,34H,11,13,18-19H2,(H,32,35)(H,33,36)/t26-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at adenosien A2B receptor in human HMC-1 cells assessed as inhibition of NECA-induced IL-8 release after 6 hr by ELISA


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331914
PNG
(2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihydroq...)
Show SMILES O=C(COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)NC1(CC1)c1ccccc1
Show InChI InChI=1S/C31H27N3O3S/c35-27(34-31(15-16-31)22-9-5-2-6-10-22)20-37-23-12-14-26-25(19-23)24(13-11-21-7-3-1-4-8-21)28(29(36)33-26)30-32-17-18-38-30/h1-10,12,14,17-19H,11,13,15-16,20H2,(H,33,36)(H,34,35)
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1n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at adenosien A2B receptor in human HMC-1 cells assessed as inhibition of NECA-induced IL-8 release after 6 hr by ELISA


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331913
PNG
(2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihydroq...)
Show SMILES CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
Show InChI InChI=1S/C31H29N3O3S/c1-31(2,22-11-7-4-8-12-22)34-27(35)20-37-23-14-16-26-25(19-23)24(15-13-21-9-5-3-6-10-21)28(29(36)33-26)30-32-17-18-38-30/h3-12,14,16-19H,13,15,20H2,1-2H3,(H,33,36)(H,34,35)
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1.30n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at adenosien A2B receptor in human HMC-1 cells assessed as inhibition of NECA-induced IL-8 release after 6 hr by ELISA


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337403
PNG
(CHEMBL1682668 | methyl 1-(((1R,2S)-2-(benzyl(methy...)
Show SMILES COC(=O)NC1(CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 |r|
Show InChI InChI=1S/C32H35Cl2N3O3/c1-36(21-23-9-5-3-6-10-23)29(38)32(25-13-14-27(33)28(34)19-25)20-26(32)22-37-17-15-31(16-18-37,35-30(39)40-2)24-11-7-4-8-12-24/h3-14,19,26H,15-18,20-22H2,1-2H3,(H,35,39)/t26-,32+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331911
PNG
((S)-2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihy...)
Show SMILES C[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C30H27N3O3S/c1-20(22-10-6-3-7-11-22)32-27(34)19-36-23-13-15-26-25(18-23)24(14-12-21-8-4-2-5-9-21)28(29(35)33-26)30-31-16-17-37-30/h2-11,13,15-18,20H,12,14,19H2,1H3,(H,32,34)(H,33,35)/t20-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at adenosien A2B receptor in human HMC-1 cells assessed as inhibition of NECA-induced IL-8 release after 6 hr by ELISA


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337411
PNG
((1S,2R)-1-(3,4-dichlorophenyl)-N-(4-fluorobenzyl)-...)
Show SMILES CN(Cc1ccc(F)cc1)C(=O)[C@]1(C[C@H]1CN1CCN(CC(=O)N2CCCC2)CC1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C29H35Cl2FN4O2/c1-33(18-21-4-7-24(32)8-5-21)28(38)29(22-6-9-25(30)26(31)16-22)17-23(29)19-34-12-14-35(15-13-34)20-27(37)36-10-2-3-11-36/h4-9,16,23H,2-3,10-15,17-20H2,1H3/t23-,29+/m0/s1
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1.80n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337418
PNG
((1S,2R)-1-(3,4-dichlorophenyl)-2-((3-(4-(N,N-dimet...)
Show SMILES CN(C)S(=O)(=O)N1CCN(CC1)C1CN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(Cl)c(Cl)c2)C1 |r|
Show InChI InChI=1S/C28H36Cl2FN5O3S/c1-32(2)40(38,39)36-12-10-35(11-13-36)24-18-34(19-24)17-22-15-28(22,21-6-9-25(29)26(30)14-21)27(37)33(3)16-20-4-7-23(31)8-5-20/h4-9,14,22,24H,10-13,15-19H2,1-3H3/t22-,28+/m0/s1
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1.90n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331917
PNG
((R)-N-(2-hydroxy-1-phenylethyl)-2-(2-oxo-4-pheneth...)
Show SMILES OC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C30H27N3O4S/c34-18-26(21-9-5-2-6-10-21)32-27(35)19-37-22-12-14-25-24(17-22)23(13-11-20-7-3-1-4-8-20)28(29(36)33-25)30-31-15-16-38-30/h1-10,12,14-17,26,34H,11,13,18-19H2,(H,32,35)(H,33,36)/t26-/m0/s1
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2.80n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins...


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337404
PNG
((1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-2-((4-(3,3...)
Show SMILES CN(C)C(=O)NC1(CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H38Cl2N4O2/c1-37(2)31(41)36-32(25-12-8-5-9-13-25)16-18-39(19-17-32)23-27-21-33(27,26-14-15-28(34)29(35)20-26)30(40)38(3)22-24-10-6-4-7-11-24/h4-15,20,27H,16-19,21-23H2,1-3H3,(H,36,41)/t27-,33+/m0/s1
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2.80n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337409
PNG
((1S,2R)-1-(3,4-dichlorophenyl)-N-(4-fluorobenzyl)-...)
Show SMILES CN(Cc1ccc(F)cc1)C(=O)[C@]1(C[C@H]1CN1CCN(CC1)C(=O)CN1CCOCC1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C29H35Cl2FN4O3/c1-33(18-21-2-5-24(32)6-3-21)28(38)29(22-4-7-25(30)26(31)16-22)17-23(29)19-34-8-10-36(11-9-34)27(37)20-35-12-14-39-15-13-35/h2-7,16,23H,8-15,17-20H2,1H3/t23-,29+/m0/s1
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3.30n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM270566
PNG
(N-(3-((2R,3S,5S)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES COc1ccc(nc1)C(=O)Nc1cc(F)c(F)c(c1)[C@@]1(C)N=C(N)[C@@](C)(F)C[C@@H]1F |r,t:23|
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US Patent
3.60 -48.2n/an/an/an/an/a4.525



H. Lundbeck A/S

US Patent




US Patent US10059669 (2018)


BindingDB Entry DOI: 10.7270/Q2K35WPJ
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337407
PNG
(CHEMBL1682672 | N1-(1-(((1R,2S)-2-(benzyl(methyl)c...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@]1(C[C@H]1CN1CCC(CC1)(N(C)C(=O)C(N)=O)c1ccccc1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C33H36Cl2N4O3/c1-37(21-23-9-5-3-6-10-23)31(42)33(25-13-14-27(34)28(35)19-25)20-26(33)22-39-17-15-32(16-18-39,24-11-7-4-8-12-24)38(2)30(41)29(36)40/h3-14,19,26H,15-18,20-22H2,1-2H3,(H2,36,40)/t26-,33+/m0/s1
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3.60n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337410
PNG
((1S,2R)-1-(3,4-dichlorophenyl)-N-(4-fluorobenzyl)-...)
Show SMILES CN(Cc1ccc(F)cc1)C(=O)[C@]1(C[C@H]1CN1CCN(CCN2CCOCC2)CC1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C29H37Cl2FN4O2/c1-33(20-22-2-5-25(32)6-3-22)28(37)29(23-4-7-26(30)27(31)18-23)19-24(29)21-36-12-10-34(11-13-36)8-9-35-14-16-38-17-15-35/h2-7,18,24H,8-17,19-21H2,1H3/t24-,29+/m0/s1
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3.70n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM270565
PNG
(N-(3-((2R,3S,5S)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@@](C)(F)C[C@@H]1F)C#N |r,t:21|
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US Patent
4.10 -47.9n/an/an/an/an/a4.525



H. Lundbeck A/S

US Patent




US Patent US10059669 (2018)


BindingDB Entry DOI: 10.7270/Q2K35WPJ
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337401
PNG
((1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@]1(C[C@H]1CN1CCC(CC1)(N(C)C(C)=O)c1ccccc1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C33H37Cl2N3O2/c1-24(39)37(3)32(26-12-8-5-9-13-26)16-18-38(19-17-32)23-28-21-33(28,27-14-15-29(34)30(35)20-27)31(40)36(2)22-25-10-6-4-7-11-25/h4-15,20,28H,16-19,21-23H2,1-3H3/t28-,33+/m0/s1
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4.20n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM234465
PNG
(US9353084, 18)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)[C@@](C)(F)CC1(F)F)C#N |r,t:21|
Show InChI InChI=1/C21H19F4N5O/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)20(3)21(24,25)10-19(2,23)18(27)30-20/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/s2
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4.30n/an/an/an/an/an/a4.5n/a



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


US Patent US9353084 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7NDX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM270568
PNG
(N-(3-((2R,3S,5S)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES C[C@]1(F)C[C@H](F)[C@](C)(N=C1N)c1cc(NC(=O)c2ccc(Br)cn2)ccc1F |r,c:8|
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4.30 -47.8n/an/an/an/an/a4.525



H. Lundbeck A/S

US Patent




US Patent US10059669 (2018)


BindingDB Entry DOI: 10.7270/Q2K35WPJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331914
PNG
(2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihydroq...)
Show SMILES O=C(COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)NC1(CC1)c1ccccc1
Show InChI InChI=1S/C31H27N3O3S/c35-27(34-31(15-16-31)22-9-5-2-6-10-22)20-37-23-12-14-26-25(19-23)24(13-11-21-7-3-1-4-8-21)28(29(36)33-26)30-32-17-18-38-30/h1-10,12,14,17-19H,11,13,15-16,20H2,(H,33,36)(H,34,35)
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4.5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins...


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337435
PNG
(CHEMBL1682637 | rac-2-((4-acetamido-4-phenylpiperi...)
Show SMILES CN(Cc1ccc(cc1)C(F)(F)F)C(=O)C1(CC1CN1CCC(CC1)(NC(C)=O)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H34Cl2F3N3O2/c1-22(42)39-31(24-6-4-3-5-7-24)14-16-41(17-15-31)21-27-19-32(27,26-12-13-28(34)29(35)18-26)30(43)40(2)20-23-8-10-25(11-9-23)33(36,37)38/h3-13,18,27H,14-17,19-21H2,1-2H3,(H,39,42)
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4.60n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331913
PNG
(2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihydroq...)
Show SMILES CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
Show InChI InChI=1S/C31H29N3O3S/c1-31(2,22-11-7-4-8-12-22)34-27(35)20-37-23-14-16-26-25(19-23)24(15-13-21-9-5-3-6-10-21)28(29(36)33-26)30-32-17-18-38-30/h3-12,14,16-19H,13,15,20H2,1-2H3,(H,33,36)(H,34,35)
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5.10n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins...


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337425
PNG
(CHEMBL1682628 | rac-2-((4-acetamido-4-phenylpiperi...)
Show SMILES CN(Cc1ccccc1C)C(=O)C1(CC1CN1CCC(CC1)(NC(C)=O)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H37Cl2N3O2/c1-23-9-7-8-10-25(23)21-37(3)31(40)33(27-13-14-29(34)30(35)19-27)20-28(33)22-38-17-15-32(16-18-38,36-24(2)39)26-11-5-4-6-12-26/h4-14,19,28H,15-18,20-22H2,1-3H3,(H,36,39)
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5.30n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337405
PNG
((1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2...)
Show SMILES CNC(=O)NC1(CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 |r|
Show InChI InChI=1S/C32H36Cl2N4O2/c1-35-30(40)36-31(24-11-7-4-8-12-24)15-17-38(18-16-31)22-26-20-32(26,25-13-14-27(33)28(34)19-25)29(39)37(2)21-23-9-5-3-6-10-23/h3-14,19,26H,15-18,20-22H2,1-2H3,(H2,35,36,40)/t26-,32+/m0/s1
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5.60n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM269485
PNG
( (S)-N-(3-(6-amino-3,3-difluoro-2-(fluoromethyl)-2...)
Show SMILES NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C(F)(F)CC1 |r,t:1|
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US Patent
5.70 -47.1n/an/an/an/an/a4.525



H. Lundbeck A/S

US Patent




US Patent US10058540 (2018)


BindingDB Entry DOI: 10.7270/Q2GB262J
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337431
PNG
((1S,2R)-2-((4-acetamido-4-phenylpiperidin-1-yl)met...)
Show SMILES CN(Cc1ccc(F)cc1)C(=O)[C@]1(C[C@H]1CN1CCC(CC1)(NC(C)=O)c1ccccc1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C32H34Cl2FN3O2/c1-22(39)36-31(24-6-4-3-5-7-24)14-16-38(17-15-31)21-26-19-32(26,25-10-13-28(33)29(34)18-25)30(40)37(2)20-23-8-11-27(35)12-9-23/h3-13,18,26H,14-17,19-21H2,1-2H3,(H,36,39)/t26-,32+/m0/s1
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5.80n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337416
PNG
((1S,2R)-1-(3,4-dichlorophenyl)-N-(4-fluorobenzyl)-...)
Show SMILES CN(Cc1ccc(F)cc1)C(=O)[C@]1(C[C@H]1CN1CCN(CC1)S(=O)(=O)N1CCCC1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C27H33Cl2FN4O3S/c1-31(18-20-4-7-23(30)8-5-20)26(35)27(21-6-9-24(28)25(29)16-21)17-22(27)19-32-12-14-34(15-13-32)38(36,37)33-10-2-3-11-33/h4-9,16,22H,2-3,10-15,17-19H2,1H3/t22-,27+/m0/s1
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5.80n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337421
PNG
((1S,2R)-2-((4-acetamido-4-phenylpiperidin-1-yl)met...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@]1(C[C@H]1CN1CCC(CC1)(NC(C)=O)c1ccccc1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C32H35Cl2N3O2/c1-23(38)35-31(25-11-7-4-8-12-25)15-17-37(18-16-31)22-27-20-32(27,26-13-14-28(33)29(34)19-26)30(39)36(2)21-24-9-5-3-6-10-24/h3-14,19,27H,15-18,20-22H2,1-2H3,(H,35,38)/t27-,32+/m0/s1
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5.90n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337441
PNG
(CHEMBL1682643 | rac-2-((4-acetamido-4-phenylpiperi...)
Show SMILES COc1ccc(CN(C)C(=O)C2(CC2CN2CCC(CC2)(NC(C)=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)c(OC)c1
Show InChI InChI=1S/C34H39Cl2N3O4/c1-23(40)37-33(25-8-6-5-7-9-25)14-16-39(17-15-33)22-27-20-34(27,26-11-13-29(35)30(36)18-26)32(41)38(2)21-24-10-12-28(42-3)19-31(24)43-4/h5-13,18-19,27H,14-17,20-22H2,1-4H3,(H,37,40)
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5.90n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337402
PNG
((1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@]1(C[C@H]1CN1CCC(CC1)(C(=O)N1CCCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C36H41Cl2N3O2/c1-39(25-27-11-5-2-6-12-27)34(43)36(29-15-16-31(37)32(38)23-29)24-30(36)26-40-21-17-35(18-22-40,28-13-7-3-8-14-28)33(42)41-19-9-4-10-20-41/h2-3,5-8,11-16,23,30H,4,9-10,17-22,24-26H2,1H3/t30-,36+/m0/s1
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6.10n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50331917
PNG
((R)-N-(2-hydroxy-1-phenylethyl)-2-(2-oxo-4-pheneth...)
Show SMILES OC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C30H27N3O4S/c34-18-26(21-9-5-2-6-10-21)32-27(35)19-37-22-12-14-25-24(17-22)23(13-11-20-7-3-1-4-8-20)28(29(36)33-25)30-31-15-16-38-30/h1-10,12,14-17,26,34H,11,13,18-19H2,(H,32,35)(H,33,36)/t26-/m0/s1
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6.10n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230876
PNG
(US10045974, 12 | US9346797, 12)
Show SMILES NC1=N[C@](C(F)F)(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)C(F)(F)CC1 |r,t:1|
Show InChI InChI=1/C18H14BrF5N4O/c19-9-1-4-13(26-8-9)15(29)27-10-2-3-12(20)11(7-10)18(16(21)22)17(23,24)6-5-14(25)28-18/h1-4,7-8,16H,5-6H2,(H2,25,28)(H,27,29)/t18-/s2
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6.10 -46.9n/an/an/an/an/a4.525



H. Lundbeck A/S

US Patent




US Patent US10045974 (2018)


BindingDB Entry DOI: 10.7270/Q2T72KF3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230876
PNG
(US10045974, 12 | US9346797, 12)
Show SMILES NC1=N[C@](C(F)F)(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)C(F)(F)CC1 |r,t:1|
Show InChI InChI=1/C18H14BrF5N4O/c19-9-1-4-13(26-8-9)15(29)27-10-2-3-12(20)11(7-10)18(16(21)22)17(23,24)6-5-14(25)28-18/h1-4,7-8,16H,5-6H2,(H2,25,28)(H,27,29)/t18-/s2
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6.10 -46.9n/an/an/an/an/a4.525



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


US Patent US9346797 (2016)


BindingDB Entry DOI: 10.7270/Q25T3JC4
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331917
PNG
((R)-N-(2-hydroxy-1-phenylethyl)-2-(2-oxo-4-pheneth...)
Show SMILES OC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C30H27N3O4S/c34-18-26(21-9-5-2-6-10-21)32-27(35)19-37-22-12-14-25-24(17-22)23(13-11-20-7-3-1-4-8-20)28(29(36)33-25)30-31-15-16-38-30/h1-10,12,14-17,26,34H,11,13,18-19H2,(H,32,35)(H,33,36)/t26-/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230869
PNG
(US10045974, 13 | US9346797, 13 | US9346797, 5)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)CCC1(F)F)C(F)F |r,t:21|
Show InChI InChI=1/C19H17F5N4O2/c1-30-11-3-5-14(26-9-11)16(29)27-10-2-4-13(20)12(8-10)19(17(21)22)18(23,24)7-6-15(25)28-19/h2-5,8-9,17H,6-7H2,1H3,(H2,25,28)(H,27,29)/t19-/s2
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6.70 -46.7n/an/an/an/an/a4.525



H. Lundbeck A/S

US Patent




US Patent US10045974 (2018)


BindingDB Entry DOI: 10.7270/Q2T72KF3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230869
PNG
(US10045974, 13 | US9346797, 13 | US9346797, 5)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)CCC1(F)F)C(F)F |r,t:21|
Show InChI InChI=1/C19H17F5N4O2/c1-30-11-3-5-14(26-9-11)16(29)27-10-2-4-13(20)12(8-10)19(17(21)22)18(23,24)7-6-15(25)28-19/h2-5,8-9,17H,6-7H2,1H3,(H2,25,28)(H,27,29)/t19-/s2
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6.70 -46.7n/an/an/an/an/a4.525



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


US Patent US9346797 (2016)


BindingDB Entry DOI: 10.7270/Q25T3JC4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM270562
PNG
(N-(3-((2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl...)
Show SMILES COc1ccc(nc1)C(=O)Nc1cc(F)c(F)c(c1)[C@@]1(C)N=C(N)[C@](C)(F)C[C@@H]1F |r,t:23|
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6.80 -46.6n/an/an/an/an/a4.525



H. Lundbeck A/S

US Patent




US Patent US10059669 (2018)


BindingDB Entry DOI: 10.7270/Q2K35WPJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228168
PNG
((S)-N-(3-(6-amino-2-(difluoromethyl)-3,3-difluoro-...)
Show SMILES COc1cnc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)CCC1(F)F)C(F)F |r,t:21|
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6.90 -46.6n/an/an/an/an/a4.525



H. Lundbeck A/S

US Patent




US Patent US10045974 (2018)


BindingDB Entry DOI: 10.7270/Q2T72KF3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230873
PNG
(US9346797, 9)
Show SMILES COc1cnc(nc1)C(=O)Oc1ccc(F)c(c1)[C@]1(N=C(N)CCC1(F)F)C(F)F |r,t:21|
Show InChI InChI=1/C18H15F5N4O3/c1-29-10-7-25-14(26-8-10)15(28)30-9-2-3-12(19)11(6-9)18(16(20)21)17(22,23)5-4-13(24)27-18/h2-3,6-8,16H,4-5H2,1H3,(H2,24,27)/t18-/s2
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6.90 -46.6n/an/an/an/an/a4.525



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


US Patent US9346797 (2016)


BindingDB Entry DOI: 10.7270/Q25T3JC4
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337397
PNG
((1S,2R)-2-((4-acetamido-4-phenylpiperidin-1-yl)met...)
Show SMILES CN(Cc1ccc(F)cc1)C(=O)[C@]1(C[C@H]1CN1CCC(CC1)(NC(C)=O)c1ccccc1)c1ccc(C)c(C)c1 |r|
Show InChI InChI=1S/C34H40FN3O2/c1-24-10-13-29(20-25(24)2)34(32(40)37(4)22-27-11-14-31(35)15-12-27)21-30(34)23-38-18-16-33(17-19-38,36-26(3)39)28-8-6-5-7-9-28/h5-15,20,30H,16-19,21-23H2,1-4H3,(H,36,39)/t30-,34+/m0/s1
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7.30n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337413
PNG
((1S,2R)-1-(3,4-dichlorophenyl)-N-(4-fluorobenzyl)-...)
Show SMILES CN(Cc1ccc(F)cc1)C(=O)[C@]1(C[C@H]1CN1CCN(CC1)C(=O)CN1CCCCC1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C30H37Cl2FN4O2/c1-34(19-22-5-8-25(33)9-6-22)29(39)30(23-7-10-26(31)27(32)17-23)18-24(30)20-36-13-15-37(16-14-36)28(38)21-35-11-3-2-4-12-35/h5-10,17,24H,2-4,11-16,18-21H2,1H3/t24-,30+/m0/s1
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7.30n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230871
PNG
(US10045974, 7 | US9346797, 7)
Show SMILES NC1=N[C@](C(F)F)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CC1 |r,t:1|
Show InChI InChI=1/C19H14F5N5O/c20-13-3-2-11(28-16(30)14-4-1-10(8-25)9-27-14)7-12(13)19(17(21)22)18(23,24)6-5-15(26)29-19/h1-4,7,9,17H,5-6H2,(H2,26,29)(H,28,30)/t19-/s2
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7.40 -46.4n/an/an/an/an/a4.525



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


US Patent US9346797 (2016)


BindingDB Entry DOI: 10.7270/Q25T3JC4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230871
PNG
(US10045974, 7 | US9346797, 7)
Show SMILES NC1=N[C@](C(F)F)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CC1 |r,t:1|
Show InChI InChI=1/C19H14F5N5O/c20-13-3-2-11(28-16(30)14-4-1-10(8-25)9-27-14)7-12(13)19(17(21)22)18(23,24)6-5-15(26)29-19/h1-4,7,9,17H,5-6H2,(H2,26,29)(H,28,30)/t19-/s2
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7.40 -46.4n/an/an/an/an/a4.525



H. Lundbeck A/S

US Patent




US Patent US10045974 (2018)


BindingDB Entry DOI: 10.7270/Q2T72KF3
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331916
PNG
((S)-2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihy...)
Show SMILES CC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C31H29N3O3S/c1-2-26(22-11-7-4-8-12-22)33-28(35)20-37-23-14-16-27-25(19-23)24(15-13-21-9-5-3-6-10-21)29(30(36)34-27)31-32-17-18-38-31/h3-12,14,16-19,26H,2,13,15,20H2,1H3,(H,33,35)(H,34,36)/t26-/m0/s1
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7.40n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins...


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337433
PNG
(CHEMBL1681797 | rac-2-((4-acetamido-4-phenylpiperi...)
Show SMILES CN(Cc1ccc(C)cc1)C(=O)C1(CC1CN1CCC(CC1)(NC(C)=O)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H37Cl2N3O2/c1-23-9-11-25(12-10-23)21-37(3)31(40)33(27-13-14-29(34)30(35)19-27)20-28(33)22-38-17-15-32(16-18-38,36-24(2)39)26-7-5-4-6-8-26/h4-14,19,28H,15-18,20-22H2,1-3H3,(H,36,39)
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7.5n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337415
PNG
((1S,2R)-1-(3,4-dichlorophenyl)-2-((4-(N,N-dimethyl...)
Show SMILES CN(C)S(=O)(=O)N1CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(Cl)c(Cl)c2)CC1 |r|
Show InChI InChI=1S/C25H31Cl2FN4O3S/c1-29(2)36(34,35)32-12-10-31(11-13-32)17-20-15-25(20,19-6-9-22(26)23(27)14-19)24(33)30(3)16-18-4-7-21(28)8-5-18/h4-9,14,20H,10-13,15-17H2,1-3H3/t20-,25+/m0/s1
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7.60n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228170
PNG
((S)-N-(3-(6-amino-2-(difluoromethyl)-3,3-difluoro-...)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)CCC1(F)F)C(F)F)C#N |r,t:20|
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7.80 -46.3n/an/an/an/an/a4.525



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


US Patent US9346797 (2016)


BindingDB Entry DOI: 10.7270/Q25T3JC4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228170
PNG
((S)-N-(3-(6-amino-2-(difluoromethyl)-3,3-difluoro-...)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)CCC1(F)F)C(F)F)C#N |r,t:20|
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7.80 -46.3n/an/an/an/an/a4.525



H. Lundbeck A/S

US Patent




US Patent US10045974 (2018)


BindingDB Entry DOI: 10.7270/Q2T72KF3
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50337408
PNG
((1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@]1(C[C@H]1CN1CCC(CC1)(NS(C)(=O)=O)c1ccccc1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C31H35Cl2N3O3S/c1-35(21-23-9-5-3-6-10-23)29(37)31(25-13-14-27(32)28(33)19-25)20-26(31)22-36-17-15-30(16-18-36,34-40(2,38)39)24-11-7-4-8-12-24/h3-14,19,26,34H,15-18,20-22H2,1-2H3/t26-,31+/m0/s1
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7.80n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells


Bioorg Med Chem Lett 21: 1498-501 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.135
BindingDB Entry DOI: 10.7270/Q23J3D8R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230867
PNG
(US10045974, 14 | US9346797, 14 | US9346797, 3)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)CCC1(F)F)C(F)F |r,t:21|
Show InChI InChI=1/C18H16F5N5O2/c1-30-14-8-25-12(7-26-14)15(29)27-9-2-3-11(19)10(6-9)18(16(20)21)17(22,23)5-4-13(24)28-18/h2-3,6-8,16H,4-5H2,1H3,(H2,24,28)(H,27,29)/t18-/s2
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8.5 -46.1n/an/an/an/an/a4.525



H. Lundbeck A/S

US Patent


Assay Description
The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Fr...


US Patent US9346797 (2016)


BindingDB Entry DOI: 10.7270/Q25T3JC4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM230867
PNG
(US10045974, 14 | US9346797, 14 | US9346797, 3)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)CCC1(F)F)C(F)F |r,t:21|
Show InChI InChI=1/C18H16F5N5O2/c1-30-14-8-25-12(7-26-14)15(29)27-9-2-3-11(19)10(6-9)18(16(20)21)17(22,23)5-4-13(24)28-18/h2-3,6-8,16H,4-5H2,1H3,(H2,24,28)(H,27,29)/t18-/s2
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8.5 -46.1n/an/an/an/an/a4.525



H. Lundbeck A/S

US Patent




US Patent US10045974 (2018)


BindingDB Entry DOI: 10.7270/Q2T72KF3
More data for this
Ligand-Target Pair
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