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Compile Data Set for Download or QSAR

Found 7303 hits with Last Name = 'lin' and Initial = 'x'   
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
Mitogen-activated protein kinase kinase kinase 14


(Homo sapiens (Human))
BDBM312809
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES COc1ccc2c(nc(C(N)=O)n2c1)-c1cccc(c1)C#C[C@]1(O)CCN(C)C1=O
Show InChI InChI=1S/C22H20N4O4/c1-25-11-10-22(29,21(25)28)9-8-14-4-3-5-15(12-14)18-17-7-6-16(30-2)13-26(17)20(24-18)19(23)27/h3-7,12-13,29H,10-11H2,1-2H3,(H2,23,27)/t22-/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs ...


J Med Chem 61: 6801-6813 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 14


(Homo sapiens (Human))
BDBM50457820
PNG
(CHEMBL4216289)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-c2ccc(N)c(n2)C(N)=O)C1=O
Show InChI InChI=1S/C19H18N4O3/c1-23-10-9-19(26,18(23)25)8-7-12-3-2-4-13(11-12)15-6-5-14(20)16(22-15)17(21)24/h2-6,11,26H,9-10,20H2,1H3,(H2,21,24)/t19-/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs ...


J Med Chem 61: 6801-6813 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 14


(Homo sapiens (Human))
BDBM50457816
PNG
(CHEMBL4215425)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-c2cc3ccccc3c(n2)C(N)=O)C1=O
Show InChI InChI=1S/C23H19N3O3/c1-26-12-11-23(29,22(26)28)10-9-15-5-4-7-17(13-15)19-14-16-6-2-3-8-18(16)20(25-19)21(24)27/h2-8,13-14,29H,11-12H2,1H3,(H2,24,27)/t23-/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs ...


J Med Chem 61: 6801-6813 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 14


(Homo sapiens (Human))
BDBM312763
PNG
(1-[4-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CN1CC[C@@](O)(C#Cc2ccnc(c2)-n2nc(C(N)=O)c3ccccc23)C1=O
Show InChI InChI=1S/C20H17N5O3/c1-24-11-9-20(28,19(24)27)8-6-13-7-10-22-16(12-13)25-15-5-3-2-4-14(15)17(23-25)18(21)26/h2-5,7,10,12,28H,9,11H2,1H3,(H2,21,26)/t20-/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs ...


J Med Chem 61: 6801-6813 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 14


(Homo sapiens (Human))
BDBM312785
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES COc1cnc2n(nc(C(N)=O)c2c1)-c1cccc(c1)C#C[C@]1(O)CCN(C)C1=O
Show InChI InChI=1S/C21H19N5O4/c1-25-9-8-21(29,20(25)28)7-6-13-4-3-5-14(10-13)26-19-16(17(24-26)18(22)27)11-15(30-2)12-23-19/h3-5,10-12,29H,8-9H2,1-2H3,(H2,22,27)/t21-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs ...


J Med Chem 61: 6801-6813 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 14


(Homo sapiens (Human))
BDBM312765
PNG
(5-fluoro-1-[4-[2-[(3R)-3-hy- droxy-1-methyl-2-oxo-...)
Show SMILES CN1CC[C@@](O)(C#Cc2ccnc(c2)-n2nc(C(N)=O)c3cc(F)ccc23)C1=O
Show InChI InChI=1S/C20H16FN5O3/c1-25-9-7-20(29,19(25)28)6-4-12-5-8-23-16(10-12)26-15-3-2-13(21)11-14(15)17(24-26)18(22)27/h2-3,5,8,10-11,29H,7,9H2,1H3,(H2,22,27)/t20-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs ...


J Med Chem 61: 6801-6813 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 14


(Homo sapiens (Human))
BDBM312788
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-c2nc(C(N)=O)n3ccccc23)C1=O
Show InChI InChI=1S/C21H18N4O3/c1-24-12-10-21(28,20(24)27)9-8-14-5-4-6-15(13-14)17-16-7-2-3-11-25(16)19(23-17)18(22)26/h2-7,11,13,28H,10,12H2,1H3,(H2,22,26)/t21-/m0/s1
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0.180n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs ...


J Med Chem 61: 6801-6813 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 14


(Homo sapiens (Human))
BDBM50457815
PNG
(CHEMBL4211840)
Show SMILES COc1cc(nc(c1)-c1cccc(c1)C#C[C@]1(O)CCN(C)C1=O)C(N)=O
Show InChI InChI=1S/C20H19N3O4/c1-23-9-8-20(26,19(23)25)7-6-13-4-3-5-14(10-13)16-11-15(27-2)12-17(22-16)18(21)24/h3-5,10-12,26H,8-9H2,1-2H3,(H2,21,24)/t20-/m0/s1
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0.230n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs ...


J Med Chem 61: 6801-6813 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 14


(Homo sapiens (Human))
BDBM312764
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-n2nc(C(N)=O)c3cccnc23)C1=O
Show InChI InChI=1S/C20H17N5O3/c1-24-11-9-20(28,19(24)27)8-7-13-4-2-5-14(12-13)25-18-15(6-3-10-22-18)16(23-25)17(21)26/h2-6,10,12,28H,9,11H2,1H3,(H2,21,26)/t20-/m0/s1
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0.230n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs ...


J Med Chem 61: 6801-6813 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 14


(Homo sapiens (Human))
BDBM312711
PNG
(1-[3-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-n2nc(C(N)=O)c3ccccc23)C1=O
Show InChI InChI=1S/C21H18N4O3/c1-24-12-11-21(28,20(24)27)10-9-14-5-4-6-15(13-14)25-17-8-3-2-7-16(17)18(23-25)19(22)26/h2-8,13,28H,11-12H2,1H3,(H2,22,26)/t21-/m0/s1
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0.230n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs ...


J Med Chem 61: 6801-6813 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 14


(Homo sapiens (Human))
BDBM312723
PNG
(5-fluoro-1-[3-[2-[(3R)-3-hy- droxy-1-methyl-2-oxo-...)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-n2nc(C(N)=O)c3cc(F)ccc23)C1=O
Show InChI InChI=1S/C21H17FN4O3/c1-25-10-9-21(29,20(25)28)8-7-13-3-2-4-15(11-13)26-17-6-5-14(22)12-16(17)18(24-26)19(23)27/h2-6,11-12,29H,9-10H2,1H3,(H2,23,27)/t21-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs ...


J Med Chem 61: 6801-6813 (2018)

More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50241089
PNG
(2-(ethyl(3-(4-(5-(2-(3-fluorophenylamino)-2-oxoeth...)
Show SMILES CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1)CCOP(O)(O)=O
Show InChI InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)
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0.370n/an/an/an/an/an/an/an/a



Xuzhou Medical College

Curated by ChEMBL


Assay Description
Inhibition of aurora B (unknown origin)


Bioorg Med Chem Lett 23: 3523-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.039
BindingDB Entry DOI: 10.7270/Q26111Q1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 14


(Homo sapiens (Human))
BDBM50457818
PNG
(CHEMBL4211560)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-c2cccc(n2)C(N)=O)C1=O
Show InChI InChI=1S/C19H17N3O3/c1-22-11-10-19(25,18(22)24)9-8-13-4-2-5-14(12-13)15-6-3-7-16(21-15)17(20)23/h2-7,12,25H,10-11H2,1H3,(H2,20,23)/t19-/m0/s1
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0.420n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs ...


J Med Chem 61: 6801-6813 (2018)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50017721
PNG
(1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)pipe...)
Show SMILES CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12
Show InChI InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
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0.460n/an/an/an/an/an/an/an/a



National Institute of Biological Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at 5HT2A receptor


J Med Chem 55: 5749-59 (2012)


Article DOI: 10.1021/jm300338m
BindingDB Entry DOI: 10.7270/Q2FQ9XQW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50457489
PNG
(CHEMBL4208129)
Show SMILES Cn1cc2-c3cc(CS(C)(=O)=O)ccc3N(Cc3c[nH]c(c23)c1=O)c1ccccn1
Show InChI InChI=1S/C22H20N4O3S/c1-25-12-17-16-9-14(13-30(2,28)29)6-7-18(16)26(19-5-3-4-8-23-19)11-15-10-24-21(20(15)17)22(25)27/h3-10,12,24H,11,13H2,1-2H3
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0.480n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BRD2 bromodomain 1 to 2 (G73 to A560 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by b...


Bioorg Med Chem Lett 28: 1804-1810 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 14


(Homo sapiens (Human))
BDBM50457817
PNG
(CHEMBL4214032)
Show SMILES COc1cc(nc(n1)-c1cccc(c1)C#C[C@]1(O)CCN(C)C1=O)C(N)=O
Show InChI InChI=1S/C19H18N4O4/c1-23-9-8-19(26,18(23)25)7-6-12-4-3-5-13(10-12)17-21-14(16(20)24)11-15(22-17)27-2/h3-5,10-11,26H,8-9H2,1-2H3,(H2,20,24)/t19-/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs ...


J Med Chem 61: 6801-6813 (2018)

More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.600n/an/an/an/an/an/an/an/a



Xuzhou Medical College

Curated by ChEMBL


Assay Description
Inhibition of aurora A (unknown origin)


Bioorg Med Chem Lett 23: 3523-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.039
BindingDB Entry DOI: 10.7270/Q26111Q1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50457489
PNG
(CHEMBL4208129)
Show SMILES Cn1cc2-c3cc(CS(C)(=O)=O)ccc3N(Cc3c[nH]c(c23)c1=O)c1ccccn1
Show InChI InChI=1S/C22H20N4O3S/c1-25-12-17-16-9-14(13-30(2,28)29)6-7-18(16)26(19-5-3-4-8-23-19)11-15-10-24-21(20(15)17)22(25)27/h3-10,12,24H,11,13H2,1-2H3
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0.620n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent...


Bioorg Med Chem Lett 28: 1804-1810 (2018)

More data for this
Ligand-Target Pair
Bromodomain testis-specific protein


(Homo sapiens (Human))
BDBM50457489
PNG
(CHEMBL4208129)
Show SMILES Cn1cc2-c3cc(CS(C)(=O)=O)ccc3N(Cc3c[nH]c(c23)c1=O)c1ccccn1
Show InChI InChI=1S/C22H20N4O3S/c1-25-12-17-16-9-14(13-30(2,28)29)6-7-18(16)26(19-5-3-4-8-23-19)11-15-10-24-21(20(15)17)22(25)27/h3-10,12,24H,11,13H2,1-2H3
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0.690n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BRDT bromodomain 1 to 2 (N21to P380 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by br...


Bioorg Med Chem Lett 28: 1804-1810 (2018)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50468040
PNG
(CHEMBL4289763)
Show SMILES CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)c(C)n1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1S/C23H20FN7OS/c1-13-18(24)9-27-22(28-13)31-10-17-20(32)30(2)21(26)29-23(17,12-31)19-7-16(11-33-19)15-5-3-4-14(6-15)8-25/h3-7,9,11,17H,10,12H2,1-2H3,(H2,26,29)/t17-,23-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells


J Med Chem 61: 10700-10708 (2018)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50468037
PNG
(CHEMBL4293298)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1S/C24H22FN7O2S/c1-13-19(25)20(34-3)29-23(28-13)32-10-17-21(33)31(2)22(27)30-24(17,12-32)18-8-16(11-35-18)15-6-4-5-14(7-15)9-26/h4-8,11,17H,10,12H2,1-3H3,(H2,27,30)/t17-,24-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells


J Med Chem 61: 10700-10708 (2018)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50457496
PNG
(CHEMBL4217457)
Show SMILES Cn1cc2-c3cc(CS(C)(=O)=O)ccc3N(Cc3c[nH]c(c23)c1=O)c1ccc(F)cc1F
Show InChI InChI=1S/C23H19F2N3O3S/c1-27-11-17-16-7-13(12-32(2,30)31)3-5-19(16)28(20-6-4-15(24)8-18(20)25)10-14-9-26-22(21(14)17)23(27)29/h3-9,11,26H,10,12H2,1-2H3
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0.730n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 bromodomain 2 (E352 to M457 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromo...


Bioorg Med Chem Lett 28: 1804-1810 (2018)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50265666
PNG
(CHEMBL4068431)
Show SMILES CCS(=O)(=O)Nc1cnc2Oc3c(F)cc(F)cc3CCCCOc3cc(=O)n(C)cc3-c2c1
Show InChI InChI=1S/C23H23F2N3O5S/c1-3-34(30,31)27-16-10-17-18-13-28(2)21(29)11-20(18)32-7-5-4-6-14-8-15(24)9-19(25)22(14)33-23(17)26-12-16/h8-13,27H,3-7H2,1-2H3
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0.800n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugat...


J Med Chem 60: 3828-3850 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 14


(Homo sapiens (Human))
BDBM312762
PNG
(1-[4-[2-[(3R)-3-hydroxy-1- methyl-2-oxo-pyrrolidin...)
Show SMILES CN1CC[C@@](O)(C#Cc2ccnc(c2)-n2nc(C(N)=O)c3CCCCc23)C1=O
Show InChI InChI=1S/C20H21N5O3/c1-24-11-9-20(28,19(24)27)8-6-13-7-10-22-16(12-13)25-15-5-3-2-4-14(15)17(23-25)18(21)26/h7,10,12,28H,2-5,9,11H2,1H3,(H2,21,26)/t20-/m0/s1
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0.860n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs ...


J Med Chem 61: 6801-6813 (2018)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50457500
PNG
(CHEMBL4212498)
Show SMILES Cn1cc2-c3cc(CS(C)(=O)=O)ccc3N(Cc3c[nH]c(c23)c1=O)c1ccc(F)cc1
Show InChI InChI=1S/C23H20FN3O3S/c1-26-12-19-18-9-14(13-31(2,29)30)3-8-20(18)27(17-6-4-16(24)5-7-17)11-15-10-25-22(21(15)19)23(26)28/h3-10,12,25H,11,13H2,1-2H3
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0.870n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent...


Bioorg Med Chem Lett 28: 1804-1810 (2018)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50457496
PNG
(CHEMBL4217457)
Show SMILES Cn1cc2-c3cc(CS(C)(=O)=O)ccc3N(Cc3c[nH]c(c23)c1=O)c1ccc(F)cc1F
Show InChI InChI=1S/C23H19F2N3O3S/c1-27-11-17-16-7-13(12-32(2,30)31)3-5-19(16)28(20-6-4-15(24)8-18(20)25)10-14-9-26-22(21(14)17)23(27)29/h3-9,11,26H,10,12H2,1-2H3
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0.870n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent...


Bioorg Med Chem Lett 28: 1804-1810 (2018)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50468043
PNG
(CHEMBL4288838)
Show SMILES CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c1nc(C)c(F)c(C)n1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1S/C24H22FN7OS/c1-13-20(25)14(2)29-23(28-13)32-10-18-21(33)31(3)22(27)30-24(18,12-32)19-8-17(11-34-19)16-6-4-5-15(7-16)9-26/h4-8,11,18H,10,12H2,1-3H3,(H2,27,30)/t18-,24-/m0/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells


J Med Chem 61: 10700-10708 (2018)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50468044
PNG
(CHEMBL4279084)
Show SMILES CCc1nc(ncc1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1S/C24H22FN7OS/c1-3-19-18(25)10-28-23(29-19)32-11-17-21(33)31(2)22(27)30-24(17,13-32)20-8-16(12-34-20)15-6-4-5-14(7-15)9-26/h4-8,10,12,17H,3,11,13H2,1-2H3,(H2,27,30)/t17-,24-/m0/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells


J Med Chem 61: 10700-10708 (2018)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM220447
PNG
(US9296741, 36)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3
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1n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Binding affinity to BRD2 BD1 to BD2 (G73 to A560 residues) (unknown origin)


J Med Chem 60: 8369-8384 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00746
BindingDB Entry DOI: 10.7270/Q2251MB8
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50468039
PNG
(CHEMBL4278329)
Show SMILES COc1cc(cc(c1)-c1csc(c1)[C@]12CN(C[C@H]1C(=O)N(C)C(=N)N2)c1ncc(F)cn1)C#N
Show InChI InChI=1S/C23H20FN7O2S/c1-30-20(32)18-10-31(22-27-8-16(24)9-28-22)12-23(18,29-21(30)26)19-6-15(11-34-19)14-3-13(7-25)4-17(5-14)33-2/h3-6,8-9,11,18H,10,12H2,1-2H3,(H2,26,29)/t18-,23-/m0/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells


J Med Chem 61: 10700-10708 (2018)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50164512
PNG
(CHEMBL3800286)
Show SMILES COc1nc(ncc1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells


J Med Chem 61: 10700-10708 (2018)

More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263570
PNG
(CHEMBL4066422)
Show SMILES Clc1cc2C[C@H](NC(=O)c3cc4ccccc4cc3OC\C=C\COc1cc2)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C28H24ClN3O4/c29-22-13-18-7-8-24(22)35-11-3-4-12-36-25-16-20-6-2-1-5-19(20)15-21(25)26(33)31-23(14-18)27(34)32-28(17-30)9-10-28/h1-8,13,15-16,23H,9-12,14H2,(H,31,33)(H,32,34)/b4-3+/t23-/m0/s1
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1n/an/an/an/an/an/an/an/a



ETH Zurich

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method


J Med Chem 61: 3350-3369 (2018)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50468038
PNG
(CHEMBL4294236)
Show SMILES CCOc1nc(ncc1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1S/C24H22FN7O2S/c1-3-34-20-18(25)10-28-23(29-20)32-11-17-21(33)31(2)22(27)30-24(17,13-32)19-8-16(12-35-19)15-6-4-5-14(7-15)9-26/h4-8,10,12,17H,3,11,13H2,1-2H3,(H2,27,30)/t17-,24-/m0/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells


J Med Chem 61: 10700-10708 (2018)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50468047
PNG
(CHEMBL4278011)
Show SMILES CCCOc1nc(ncc1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1S/C25H24FN7O2S/c1-3-7-35-21-19(26)11-29-24(30-21)33-12-18-22(34)32(2)23(28)31-25(18,14-33)20-9-17(13-36-20)16-6-4-5-15(8-16)10-27/h4-6,8-9,11,13,18H,3,7,12,14H2,1-2H3,(H2,28,31)/t18-,25-/m0/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells


J Med Chem 61: 10700-10708 (2018)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50468046
PNG
(CHEMBL4278154)
Show SMILES CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)c(n1)N1CCOCC1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1S/C26H25FN8O2S/c1-33-23(36)19-13-35(25-30-12-20(27)22(31-25)34-5-7-37-8-6-34)15-26(19,32-24(33)29)21-10-18(14-38-21)17-4-2-3-16(9-17)11-28/h2-4,9-10,12,14,19H,5-8,13,15H2,1H3,(H2,29,32)/t19-,26-/m0/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells


J Med Chem 61: 10700-10708 (2018)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50468048
PNG
(CHEMBL4280271)
Show SMILES CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)cn1)c1cc(cs1)-c1cccc(Cl)c1
Show InChI InChI=1S/C21H18ClFN6OS/c1-28-18(30)16-9-29(20-25-7-15(23)8-26-20)11-21(16,27-19(28)24)17-6-13(10-31-17)12-3-2-4-14(22)5-12/h2-8,10,16H,9,11H2,1H3,(H2,24,27)/t16-,21-/m0/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells


J Med Chem 61: 10700-10708 (2018)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50457495
PNG
(CHEMBL4215988)
Show SMILES Cn1cc2CN(c3ccc(F)cc3)c3ccc(CS(C)(=O)=O)cc3-c3c[nH]c(=O)c1c23
Show InChI InChI=1S/C23H20FN3O3S/c1-26-11-15-12-27(17-6-4-16(24)5-7-17)20-8-3-14(13-31(2,29)30)9-18(20)19-10-25-23(28)22(26)21(15)19/h3-11H,12-13H2,1-2H3,(H,25,28)
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1.20n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 bromodomain 1 (K57 to E168 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromod...


Bioorg Med Chem Lett 28: 1804-1810 (2018)

More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263573
PNG
(CHEMBL4080708)
Show SMILES Fc1cc(F)c2OCC#CCOc3ccc(C[C@H](NC(=O)c2c1)C(=O)NC1(CC1)C#N)cc3Cl
Show InChI InChI=1S/C24H18ClF2N3O4/c25-17-9-14-3-4-20(17)33-7-1-2-8-34-21-16(11-15(26)12-18(21)27)22(31)29-19(10-14)23(32)30-24(13-28)5-6-24/h3-4,9,11-12,19H,5-8,10H2,(H,29,31)(H,30,32)/t19-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



ETH Zurich

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method


J Med Chem 61: 3350-3369 (2018)

More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263570
PNG
(CHEMBL4066422)
Show SMILES Clc1cc2C[C@H](NC(=O)c3cc4ccccc4cc3OC\C=C\COc1cc2)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C28H24ClN3O4/c29-22-13-18-7-8-24(22)35-11-3-4-12-36-25-16-20-6-2-1-5-19(20)15-21(25)26(33)31-23(14-18)27(34)32-28(17-30)9-10-28/h1-8,13,15-16,23H,9-12,14H2,(H,31,33)(H,32,34)/b4-3+/t23-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



ETH Zurich

Curated by ChEMBL


Assay Description
Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method


J Med Chem 61: 3350-3369 (2018)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50457489
PNG
(CHEMBL4208129)
Show SMILES Cn1cc2-c3cc(CS(C)(=O)=O)ccc3N(Cc3c[nH]c(c23)c1=O)c1ccccn1
Show InChI InChI=1S/C22H20N4O3S/c1-25-12-17-16-9-14(13-30(2,28)29)6-7-18(16)26(19-5-3-4-8-23-19)11-15-10-24-21(20(15)17)22(25)27/h3-10,12,24H,11,13H2,1-2H3
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1.20n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 bromodomain 1 (K57 to E168 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromod...


Bioorg Med Chem Lett 28: 1804-1810 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 14


(Homo sapiens (Human))
BDBM50457812
PNG
(CHEMBL4217923)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-c2cncc(n2)C(N)=O)C1=O
Show InChI InChI=1S/C18H16N4O3/c1-22-8-7-18(25,17(22)24)6-5-12-3-2-4-13(9-12)14-10-20-11-15(21-14)16(19)23/h2-4,9-11,25H,7-8H2,1H3,(H2,19,23)/t18-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs ...


J Med Chem 61: 6801-6813 (2018)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM220432
PNG
(US9296741, 21)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccccc2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C22H21N3O4S/c1-3-30(27,28)24-15-9-10-20(29-16-7-5-4-6-8-16)18(13-15)19-14-25(2)22(26)21-17(19)11-12-23-21/h4-14,23-24H,3H2,1-2H3
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1.5n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against human placental aldose reductase


J Med Chem 60: 8369-8384 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00746
BindingDB Entry DOI: 10.7270/Q2251MB8
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM220447
PNG
(US9296741, 36)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3
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1.5n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay


J Med Chem 60: 8369-8384 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00746
BindingDB Entry DOI: 10.7270/Q2251MB8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM220447
PNG
(US9296741, 36)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3
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1.5n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent...


Bioorg Med Chem Lett 28: 1804-1810 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50457489
PNG
(CHEMBL4208129)
Show SMILES Cn1cc2-c3cc(CS(C)(=O)=O)ccc3N(Cc3c[nH]c(c23)c1=O)c1ccccn1
Show InChI InChI=1S/C22H20N4O3S/c1-25-12-17-16-9-14(13-30(2,28)29)6-7-18(16)26(19-5-3-4-8-23-19)11-15-10-24-21(20(15)17)22(25)27/h3-10,12,24H,11,13H2,1-2H3
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1.5n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 bromodomain 2 (E352 to M457 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromo...


Bioorg Med Chem Lett 28: 1804-1810 (2018)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50265637
PNG
(CHEMBL4073279)
Show SMILES CCS(=O)(=O)Nc1ccc2Oc3ccc(Cl)cc3CCCCOc3cc(=O)n(C)cc3-c2c1
Show InChI InChI=1S/C24H25ClN2O5S/c1-3-33(29,30)26-18-8-10-22-19(13-18)20-15-27(2)24(28)14-23(20)31-11-5-4-6-16-12-17(25)7-9-21(16)32-22/h7-10,12-15,26H,3-6,11H2,1-2H3
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1.5n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugat...


J Med Chem 60: 3828-3850 (2017)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50265655
PNG
(CHEMBL4099010)
Show SMILES CCS(=O)(=O)Nc1ccc2Oc3c(F)cc(F)cc3CCCCOc3cc(=O)n(C)cc3-c2c1
Show InChI InChI=1S/C24H24F2N2O5S/c1-3-34(30,31)27-17-7-8-21-18(12-17)19-14-28(2)23(29)13-22(19)32-9-5-4-6-15-10-16(25)11-20(26)24(15)33-21/h7-8,10-14,27H,3-6,9H2,1-2H3
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1.5n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugat...


J Med Chem 60: 3828-3850 (2017)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50265636
PNG
(CHEMBL4090068)
Show SMILES CCS(=O)(=O)c1ccc2Oc3ccccc3CCCCOc3cc(=O)n(C)cc3-c2c1
Show InChI InChI=1S/C24H25NO5S/c1-3-31(27,28)18-11-12-22-19(14-18)20-16-25(2)24(26)15-23(20)29-13-7-6-9-17-8-4-5-10-21(17)30-22/h4-5,8,10-12,14-16H,3,6-7,9,13H2,1-2H3
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1.90n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugat...


J Med Chem 60: 3828-3850 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 14


(Homo sapiens (Human))
BDBM50457811
PNG
(CHEMBL4210461)
Show SMILES CN1CC[C@@](O)(C#Cc2cccc(c2)-c2ccnc(n2)C(N)=O)C1=O
Show InChI InChI=1S/C18H16N4O3/c1-22-10-8-18(25,17(22)24)7-5-12-3-2-4-13(11-12)14-6-9-20-16(21-14)15(19)23/h2-4,6,9,11,25H,8,10H2,1H3,(H2,19,23)/t18-/m0/s1
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs ...


J Med Chem 61: 6801-6813 (2018)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50260099
PNG
(CHEMBL4075567)
Show SMILES CCS(=O)(=O)c1ccc2Oc3ccc(Cl)cc3CCCCOc3cc(=O)n(C)cc3-c2c1
Show InChI InChI=1S/C24H24ClNO5S/c1-3-32(28,29)18-8-10-22-19(13-18)20-15-26(2)24(27)14-23(20)30-11-5-4-6-16-12-17(25)7-9-21(16)31-22/h7-10,12-15H,3-6,11H2,1-2H3
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2n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugat...


J Med Chem 60: 3828-3850 (2017)

More data for this
Ligand-Target Pair
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