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Compile Data Set for Download or QSAR

Found 93 hits with Last Name = 'kaushik' and Initial = 'vk'   
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
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572983
PNG
(CHEMBL4848846)
Show SMILES C[C@@H](C(=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1)n1ncc(Cl)c(Cl)c1=O |r|
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 2.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572968
PNG
(CHEMBL4862851)
Show SMILES Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccccn1
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 8.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572964
PNG
(CHEMBL4867592)
Show SMILES Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCCC1
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 1.90E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572989
PNG
(CHEMBL4846332)
Show SMILES Cc1ccc(NC(=O)Cn2ncc(Cl)cc2=O)cc1S(=O)(=O)NCCc1ccccn1
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 3.60E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572991
PNG
(CHEMBL4858967)
Show SMILES C[C@H](C(=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1)n1ncc(Cl)cc1=O |r|
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 4.20E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572990
PNG
(CHEMBL4859105)
Show SMILES C[C@@H](C(=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1)n1ncc(Cl)cc1=O |r|
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 4.90E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572988
PNG
(CHEMBL4855695)
Show SMILES Cc1ccc(NC(=O)Cn2ncc(F)cc2=O)cc1S(=O)(=O)NCCc1ccccn1
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 5.80E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572984
PNG
(CHEMBL4874198)
Show SMILES C[C@H](C(=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1)n1ncc(Cl)c(Cl)c1=O |r|
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 7.80E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21489
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dichlorophenyl)...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
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n/an/a 0.440n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine/threonine-protein kinase WNK1 [166-489]


(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
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21488
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dimethylphenyl)...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(C)cc(C)c1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H29N3O4/c1-13(2)5-18(20(25)26)23-19(21(27)28)9-17-10-22-12-24(17)11-16-7-14(3)6-15(4)8-16/h6-8,10,12-13,18-19,23H,5,9,11H2,1-4H3,(H,25,26)(H,27,28)/t18-,19-/m0/s1
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n/an/a 1.40n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21486
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3-methylphenyl)meth...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cccc(C)c1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H27N3O4/c1-13(2)7-17(19(24)25)22-18(20(26)27)9-16-10-21-12-23(16)11-15-6-4-5-14(3)8-15/h4-6,8,10,12-13,17-18,22H,7,9,11H2,1-3H3,(H,24,25)(H,26,27)/t17-,18-/m0/s1
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n/an/a 4.20n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1 [1-491]


(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 [1-434]


(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
Serine/threonine-protein kinase WNK1 [1-444]


(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
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21487
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3,4-dimethylphenyl)...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(C)c(C)c1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H29N3O4/c1-13(2)7-18(20(25)26)23-19(21(27)28)9-17-10-22-12-24(17)11-16-6-5-14(3)15(4)8-16/h5-6,8,10,12-13,18-19,23H,7,9,11H2,1-4H3,(H,25,26)(H,27,28)/t18-,19-/m0/s1
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n/an/a 10n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21491
PNG
((2S)-2-{[(1S)-1-carboxy-2-[1-(2-cyclohexylpropan-2...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1C(C)(C)C1CCCCC1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H35N3O4/c1-14(2)10-17(19(25)26)23-18(20(27)28)11-16-12-22-13-24(16)21(3,4)15-8-6-5-7-9-15/h12-15,17-18,23H,5-11H2,1-4H3,(H,25,26)(H,27,28)/t17-,18-/m0/s1
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Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21482
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(4-chlorophenyl)meth...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(Cl)cc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H24ClN3O4/c1-12(2)7-16(18(24)25)22-17(19(26)27)8-15-9-21-11-23(15)10-13-3-5-14(20)6-4-13/h3-6,9,11-12,16-17,22H,7-8,10H2,1-2H3,(H,24,25)(H,26,27)/t16-,17-/m0/s1
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n/an/a 21n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21484
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(4-methylphenyl)meth...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(C)cc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H27N3O4/c1-13(2)8-17(19(24)25)22-18(20(26)27)9-16-10-21-12-23(16)11-15-6-4-14(3)5-7-15/h4-7,10,12-13,17-18,22H,8-9,11H2,1-3H3,(H,24,25)(H,26,27)/t17-,18-/m0/s1
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n/an/a 32n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1 [1-491]


(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
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21483
PNG
((2S)-2-{[(1S)-1-carboxy-2-(1-{[4-(trifluoromethoxy...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(OC(F)(F)F)cc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H24F3N3O5/c1-12(2)7-16(18(27)28)25-17(19(29)30)8-14-9-24-11-26(14)10-13-3-5-15(6-4-13)31-20(21,22)23/h3-6,9,11-12,16-17,25H,7-8,10H2,1-2H3,(H,27,28)(H,29,30)/t16-,17-/m0/s1
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Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21481
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(4-nitrophenyl)methy...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(cc1)[N+]([O-])=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H24N4O6/c1-12(2)7-16(18(24)25)21-17(19(26)27)8-15-9-20-11-22(15)10-13-3-5-14(6-4-13)23(28)29/h3-6,9,11-12,16-17,21H,7-8,10H2,1-2H3,(H,24,25)(H,26,27)/t16-,17-/m0/s1
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n/an/a 76n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50013867
PNG
(CHEMBL3265299)
Show SMILES OC(=O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
Show InChI InChI=1S/C24H19NO6S2/c26-23(27)15-32-22-14-21(19-8-4-5-9-20(19)24(22)28)25-33(29,30)18-12-10-17(11-13-18)31-16-6-2-1-3-7-16/h1-14,25,28H,15H2,(H,26,27)
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n/an/a 180n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of MCL1 (unknown origin)

ACS Med Chem Lett 5: 1308-12 (2014)


Article DOI: 10.1021/ml500388q
BindingDB Entry DOI: 10.7270/Q2FN17VP
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21480
PNG
((2S)-2-{[(1S)-1-carboxy-2-[1-(cyclohexylmethyl)-1H...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1CC1CCCCC1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H31N3O4/c1-13(2)8-16(18(23)24)21-17(19(25)26)9-15-10-20-12-22(15)11-14-6-4-3-5-7-14/h10,12-14,16-17,21H,3-9,11H2,1-2H3,(H,23,24)(H,25,26)/t16-,17-/m0/s1
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n/an/a 270n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21485
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(2-methylphenyl)meth...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccccc1C)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H27N3O4/c1-13(2)8-17(19(24)25)22-18(20(26)27)9-16-10-21-12-23(16)11-15-7-5-4-6-14(15)3/h4-7,10,12-13,17-18,22H,8-9,11H2,1-3H3,(H,24,25)(H,26,27)/t17-,18-/m0/s1
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n/an/a 290n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572983
PNG
(CHEMBL4848846)
Show SMILES C[C@@H](C(=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1)n1ncc(Cl)c(Cl)c1=O |r|
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n/an/a 300n/an/an/an/an/an/a


TBA

Assay Description
Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polariza...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21478
PNG
((2S)-2-{[(1S)-2-(1-benzyl-1H-imidazol-5-yl)-1-carb...)
Show SMILES CC[C@H](N[C@@H](Cc1cncn1Cc1ccccc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C17H21N3O4/c1-2-14(16(21)22)19-15(17(23)24)8-13-9-18-11-20(13)10-12-6-4-3-5-7-12/h3-7,9,11,14-15,19H,2,8,10H2,1H3,(H,21,22)(H,23,24)/t14-,15-/m0/s1
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n/an/a 300n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21479
PNG
((2S)-2-{[(1S)-2-(1-benzyl-1H-imidazol-5-yl)-1-carb...)
Show SMILES OC(=O)[C@H](Cc1cncn1Cc1ccccc1)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C22H23N3O4/c26-21(27)19(11-16-7-3-1-4-8-16)24-20(22(28)29)12-18-13-23-15-25(18)14-17-9-5-2-6-10-17/h1-10,13,15,19-20,24H,11-12,14H2,(H,26,27)(H,28,29)/t19-,20-/m0/s1
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n/an/a 340n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572986
PNG
(CHEMBL4878031)
Show SMILES Cc1ccc(NC(=O)Cn2ncc(F)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccccn1
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n/an/a 370n/an/an/an/an/an/a


TBA

Assay Description
Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polariza...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WNK1 [1-491]


(Homo sapiens (Human))		BDBM203826
PNG
((R)-1-(1-(2-(4-methoxyphenyl)acetyl)pyrrolidin-3-y...)
Show SMILES COc1ccc(CC(=O)N2CCC(C2)n2cncc2C(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C25H28N4O3/c1-32-22-9-7-20(8-10-22)15-24(30)28-14-12-21(17-28)29-18-26-16-23(29)25(31)27-13-11-19-5-3-2-4-6-19/h2-10,16,18,21H,11-15,17H2,1H3,(H,27,31)
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n/an/a 856n/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
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572968
PNG
(CHEMBL4862851)
Show SMILES Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccccn1
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n/an/a 2.20E+3n/an/an/an/an/an/a


TBA

Assay Description
Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polariza...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572970
PNG
(CHEMBL4876393)
Show SMILES Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccncc1
PDB

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n/an/a 2.50E+3n/an/an/an/an/an/a


TBA

Assay Description
Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polariza...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572976
PNG
(CHEMBL4848878)
Show SMILES Cc1cc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc(c1C)S(=O)(=O)NCCc1ccccn1
PDB

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n/an/a 2.50E+3n/an/an/an/an/an/a


TBA

Assay Description
Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polariza...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Bos taurus (bovine))		BDBM21478
PNG
((2S)-2-{[(1S)-2-(1-benzyl-1H-imidazol-5-yl)-1-carb...)
Show SMILES CC[C@H](N[C@@H](Cc1cncn1Cc1ccccc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C17H21N3O4/c1-2-14(16(21)22)19-15(17(23)24)8-13-9-18-11-20(13)10-12-6-4-3-5-7-12/h3-7,9,11,14-15,19H,2,8,10H2,1H3,(H,21,22)(H,23,24)/t14-,15-/m0/s1
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n/an/a 2.80E+3n/an/an/an/a7.522



Millennium Pharmaceuticals



Assay Description
Assay for the inhibition of carboxypeptidase A (CPDA) was conducted in 96-well microplates format. Activity was monitored by measuring decrease in ab...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572964
PNG
(CHEMBL4867592)
Show SMILES Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCCC1
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n/an/a 4.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Disruption of human N-terminal SmBiT peptide-tagged PRMT5/ N-terminal LgBiT tagged RIOK1 complex expressed in permeabilized HEK293T cells by NanoBiT ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50041687
PNG
(CHEMBL3358899)
Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(NS(=O)(=O)c3cccc(F)c3)cccc2C1=O)C(O)=O |r|
Show InChI InChI=1S/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)23-8-5-9-24(36-46(43,44)22-7-4-6-20(31)14-22)26(23)45-25(17)16-37(3)29(42)35-21-12-10-19(11-13-21)30(32,33)34/h4-14,17-18,25,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,25-/m1/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay

ACS Med Chem Lett 5: 1308-12 (2014)


Article DOI: 10.1021/ml500388q
BindingDB Entry DOI: 10.7270/Q2FN17VP
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572974
PNG
(CHEMBL4853507)
Show SMILES CCc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccccn1
PDB

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n/an/a 4.20E+3n/an/an/an/an/an/a


TBA

Assay Description
Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polariza...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50041679
PNG
(CHEMBL3358892)
Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O)C(O)=O |r|
Show InChI InChI=1S/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)23-5-4-6-24(36-46(43,44)22-13-9-20(31)10-14-22)26(23)45-25(17)16-37(3)29(42)35-21-11-7-19(8-12-21)30(32,33)34/h4-14,17-18,25,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,25-/m1/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay

ACS Med Chem Lett 5: 1308-12 (2014)


Article DOI: 10.1021/ml500388q
BindingDB Entry DOI: 10.7270/Q2FN17VP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572978
PNG
(CHEMBL4877617)
Show SMILES Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)nc1S(=O)(=O)NCCc1ccccn1
PDB

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n/an/a 4.50E+3n/an/an/an/an/an/a


TBA

Assay Description
Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polariza...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572969
PNG
(CHEMBL4867285)
Show SMILES Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1cccnc1
PDB

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n/an/a 4.60E+3n/an/an/an/an/an/a


TBA

Assay Description
Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polariza...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572965
PNG
(CHEMBL4875218)
Show SMILES CN1CCCN(CC1)S(=O)(=O)c1cc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)ccc1C
PDB

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n/an/a 5.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polariza...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572975
PNG
(CHEMBL4867497)
Show SMILES Cc1cc(C)c(cc1NC(=O)Cn1ncc(Cl)c(Cl)c1=O)S(=O)(=O)NCCc1ccccn1
PDB

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n/an/a 6.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polariza...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM50572990
PNG
(CHEMBL4859105)
Show SMILES C[C@@H](C(=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1)n1ncc(Cl)cc1=O |r|
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n/an/a 7.50E+3n/an/an/an/an/an/a


TBA

Assay Description
Disruption of human N-terminal SmBiT peptide-tagged PRMT5/ N-terminal LgBiT tagged RIOK1 complex expressed in permeabilized HEK293T cells by NanoBiT ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00507
BindingDB Entry DOI: 10.7270/Q26977DH
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Sus scrofa (pig))		BDBM21488
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dimethylphenyl)...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(C)cc(C)c1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H29N3O4/c1-13(2)5-18(20(25)26)23-19(21(27)28)9-17-10-22-12-24(17)11-16-7-14(3)6-15(4)8-16/h6-8,10,12-13,18-19,23H,5,9,11H2,1-4H3,(H,25,26)(H,27,28)/t18-,19-/m0/s1
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n/an/a>1.00E+4n/an/an/an/a7.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Bos taurus (bovine))		BDBM21488
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dimethylphenyl)...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(C)cc(C)c1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H29N3O4/c1-13(2)5-18(20(25)26)23-19(21(27)28)9-17-10-22-12-24(17)11-16-7-14(3)6-15(4)8-16/h6-8,10,12-13,18-19,23H,5,9,11H2,1-4H3,(H,25,26)(H,27,28)/t18-,19-/m0/s1
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n/an/a>1.00E+4n/an/an/an/a7.522



Millennium Pharmaceuticals



Assay Description
Assay for the inhibition of carboxypeptidase A (CPDA) was conducted in 96-well microplates format. Activity was monitored by measuring decrease in ab...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Sus scrofa (pig))		BDBM21491
PNG
((2S)-2-{[(1S)-1-carboxy-2-[1-(2-cyclohexylpropan-2...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1C(C)(C)C1CCCCC1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H35N3O4/c1-14(2)10-17(19(25)26)23-18(20(27)28)11-16-12-22-13-24(16)21(3,4)15-8-6-5-7-9-15/h12-15,17-18,23H,5-11H2,1-4H3,(H,25,26)(H,27,28)/t17-,18-/m0/s1
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n/an/a>1.00E+4n/an/an/an/a7.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50041674
PNG
(CHEMBL3358901)
Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O)C(O)=O |r|
Show InChI InChI=1S/C30H31F3N4O7S/c1-18-16-37(19(2)28(39)40)27(38)23-10-7-11-24(35-45(42,43)22-8-5-4-6-9-22)26(23)44-25(18)17-36(3)29(41)34-21-14-12-20(13-15-21)30(31,32)33/h4-15,18-19,25,35H,16-17H2,1-3H3,(H,34,41)(H,39,40)/t18-,19+,25-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay

ACS Med Chem Lett 5: 1308-12 (2014)


Article DOI: 10.1021/ml500388q
BindingDB Entry DOI: 10.7270/Q2FN17VP
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Sus scrofa (pig))		BDBM21487
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3,4-dimethylphenyl)...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(C)c(C)c1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H29N3O4/c1-13(2)7-18(20(25)26)23-19(21(27)28)9-17-10-22-12-24(17)11-16-6-5-14(3)15(4)8-16/h5-6,8,10,12-13,18-19,23H,7,9,11H2,1-4H3,(H,25,26)(H,27,28)/t18-,19-/m0/s1
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n/an/a>1.00E+4n/an/an/an/a7.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Sus scrofa (pig))		BDBM21484
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(4-methylphenyl)meth...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(C)cc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H27N3O4/c1-13(2)8-17(19(24)25)22-18(20(26)27)9-16-10-21-12-23(16)11-15-6-4-14(3)5-7-15/h4-7,10,12-13,17-18,22H,8-9,11H2,1-3H3,(H,24,25)(H,26,27)/t17-,18-/m0/s1
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n/an/a>1.00E+4n/an/an/an/a7.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Sus scrofa (pig))		BDBM21486
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3-methylphenyl)meth...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cccc(C)c1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H27N3O4/c1-13(2)7-17(19(24)25)22-18(20(26)27)9-16-10-21-12-23(16)11-15-6-4-5-14(3)8-15/h4-6,8,10,12-13,17-18,22H,7,9,11H2,1-3H3,(H,24,25)(H,26,27)/t17-,18-/m0/s1
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n/an/a>1.00E+4n/an/an/an/a7.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...

J Am Chem Soc 124: 11852-3 (2002)


Article DOI: 10.1021/ja0277226
BindingDB Entry DOI: 10.7270/Q2KP80FN
More data for this
Ligand-Target Pair
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