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Compile Data Set for Download or QSAR

Found 48 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
Angiotensin-converting enzyme


(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)
With-No-Lysine (K) Kinase 2 (WNK2)


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



Novartis Institutes



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


Nat Chem Biol 12: 896-898 (2016)


Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(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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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


(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
With-No-Lysine (K) Kinase 1 (WNK1)


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



Novartis Institutes



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


Nat Chem Biol 12: 896-898 (2016)


Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5
More data for this
Ligand-Target Pair
With-No-Lysine (K) Kinase 3 (WNK3)


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



Novartis Institutes



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


Nat Chem Biol 12: 896-898 (2016)


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


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



Novartis Institutes



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


Nat Chem Biol 12: 896-898 (2016)


Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(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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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


(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


(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


(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
With-No-Lysine (K) Kinase 1 (WNK1)


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



Novartis Institutes



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


Nat Chem Biol 12: 896-898 (2016)


Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(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


(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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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


(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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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


(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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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


(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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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


(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
With-No-Lysine (K) Kinase 1 (WNK1)


(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=1/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
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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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
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=1/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-/s2
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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
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=1/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-/s2
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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)
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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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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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=1/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-/s2
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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))
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


(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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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))
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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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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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
Carboxypeptidase A1


(Bos taurus (bovine))
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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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
Carboxypeptidase A1


(Bos taurus (bovine))
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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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
Carboxypeptidase A1


(Bos taurus (bovine))
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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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
Carboxypeptidase A1


(Bos taurus (bovine))
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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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
Carboxypeptidase A1


(Bos taurus (bovine))
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 1.20E+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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50041690
PNG
(CHEMBL3358900)
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)c3ccccc3F)cccc2C1=O)C(O)=O |r|
Show InChI InChI=1/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)21-7-6-9-23(36-46(43,44)25-10-5-4-8-22(25)31)26(21)45-24(17)16-37(3)29(42)35-20-13-11-19(12-14-20)30(32,33)34/h4-14,17-18,24,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,24-/s2
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n/an/a 2.13E+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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50041686
PNG
(CHEMBL3358898)
Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3ccccc3c2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O)C(O)=O |r|
Show InChI InChI=1/C33H33FN4O7S/c1-20-18-38(21(2)32(40)41)31(39)27-9-6-10-28(36-46(43,44)26-15-12-24(34)13-16-26)30(27)45-29(20)19-37(3)33(42)35-25-14-11-22-7-4-5-8-23(22)17-25/h4-17,20-21,29,36H,18-19H2,1-3H3,(H,35,42)(H,40,41)/t20-,21+,29-/s2
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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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50041680
PNG
(CHEMBL3358893)
Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(c2)C(F)(F)F)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O)C(O)=O |r|
Show InChI InChI=1/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)23-8-5-9-24(36-46(43,44)22-12-10-20(31)11-13-22)26(23)45-25(17)16-37(3)29(42)35-21-7-4-6-19(14-21)30(32,33)34/h4-14,17-18,25,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,25-/s2
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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
Carboxypeptidase A1


(Bos taurus (bovine))
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 2.70E+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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50041678
PNG
(CHEMBL3358903)
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)CCc3ccccc3)cccc2C1=O)C(O)=O |r|
Show InChI InChI=1/C32H35F3N4O7S/c1-20-18-39(21(2)30(41)42)29(40)25-10-7-11-26(37-47(44,45)17-16-22-8-5-4-6-9-22)28(25)46-27(20)19-38(3)31(43)36-24-14-12-23(13-15-24)32(33,34)35/h4-15,20-21,27,37H,16-19H2,1-3H3,(H,36,43)(H,41,42)/t20-,21+,27-/s2
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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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50041681
PNG
(CHEMBL3358894)
Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O)C(O)=O |r|
Show InChI InChI=1/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)21-7-6-10-24(36-46(43,44)20-13-11-19(31)12-14-20)26(21)45-25(17)16-37(3)29(42)35-23-9-5-4-8-22(23)30(32,33)34/h4-14,17-18,25,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,25-/s2
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n/an/a>5.00E+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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50041685
PNG
(CHEMBL3358897)
Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O)C(O)=O |r|
Show InChI InChI=1/C33H33FN4O7S/c1-20-18-38(21(2)32(40)41)31(39)26-11-7-13-28(36-46(43,44)24-16-14-23(34)15-17-24)30(26)45-29(20)19-37(3)33(42)35-27-12-6-9-22-8-4-5-10-25(22)27/h4-17,20-21,29,36H,18-19H2,1-3H3,(H,35,42)(H,40,41)/t20-,21+,29-/s2
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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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50041684
PNG
(CHEMBL3358896)
Show SMILES COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N(C[C@H]2C)[C@@H](C)C(O)=O)cc1 |r|
Show InChI InChI=1/C30H33FN4O8S/c1-18-16-35(19(2)29(37)38)28(36)24-6-5-7-25(33-44(40,41)23-14-8-20(31)9-15-23)27(24)43-26(18)17-34(3)30(39)32-21-10-12-22(42-4)13-11-21/h5-15,18-19,26,33H,16-17H2,1-4H3,(H,32,39)(H,37,38)/t18-,19+,26-/s2
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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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50041675
PNG
(CHEMBL3358902)
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)Cc3ccccc3)cccc2C1=O)C(O)=O |r|
Show InChI InChI=1/C31H33F3N4O7S/c1-19-16-38(20(2)29(40)41)28(39)24-10-7-11-25(36-46(43,44)18-21-8-5-4-6-9-21)27(24)45-26(19)17-37(3)30(42)35-23-14-12-22(13-15-23)31(32,33)34/h4-15,19-20,26,36H,16-18H2,1-3H3,(H,35,42)(H,40,41)/t19-,20+,26-/s2
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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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50041682
PNG
(CHEMBL3358895)
Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O)C(O)=O |r|
Show InChI InChI=1/C29H31FN4O7S/c1-18-16-34(19(2)28(36)37)27(35)23-10-7-11-24(32-42(39,40)22-14-12-20(30)13-15-22)26(23)41-25(18)17-33(3)29(38)31-21-8-5-4-6-9-21/h4-15,18-19,25,32H,16-17H2,1-3H3,(H,31,38)(H,36,37)/t18-,19+,25-/s2
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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))
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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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))
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=1/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-/s2
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n/an/an/a 1.90E+3n/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human MCL1 (173 to 329 aa) by isothermal titration calorimetry


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)
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=1/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-/s2
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n/an/an/a 6.00E+3n/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human MCL1 (173 to 329 aa) by 19F NMR spectroscopy


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)