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Compile Data Set for Download or QSAR

Found 115 hits with Last Name = 'smith' and Initial = 'dm'   
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
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24644
PNG
(4-N-(2,6-difluorobenzene)-3-N-(4-fluorophenyl)-1H-...)
Show SMILES Fc1ccc(NC(=O)c2[nH]ncc2NC(=O)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)
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n/an/a 3n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50130009
PNG
((4S,15R,18S,21S,24S)-5-((S)-2-Acetylamino-hexanoyl...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O)C(N)=O
Show InChI InChI=1S/C49H69N13O9/c1-3-4-17-35(56-29(2)63)43(66)61-39-27-41(64)53-22-11-10-19-34(42(50)65)57-46(69)38(26-31-28-55-33-18-9-8-16-32(31)33)59-44(67)36(20-12-23-54-49(51)52)58-45(68)37(25-30-14-6-5-7-15-30)60-47(70)40-21-13-24-62(40)48(39)71/h5-9,14-16,18,28,34-40,55H,3-4,10-13,17,19-27H2,1-2H3,(H2,50,65)(H,53,64)(H,56,63)(H,57,69)(H,58,68)(H,59,67)(H,60,70)(H,61,66)(H4,51,52,54)/t34-,35+,36+,37+,38-,39+,40+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Binding affinity towards human melanocortin 4 receptor (hMC4R) using [125I]NDP-alpha-MSH as radioligand


Bioorg Med Chem Lett 13: 2337-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00412-8
BindingDB Entry DOI: 10.7270/Q21G0MTZ
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50130014
PNG
((R)-2-Acetylamino-N-(4-{acetyl-[2-(1H-indol-3-yl)-...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCCNC(N)=N)C1CCC(CC1)N(CCc1c[nH]c2ccccc12)C(C)=O
Show InChI InChI=1S/C34H47N7O3/c1-24(42)39-32(22-26-10-4-3-5-11-26)33(44)41(20-9-8-19-37-34(35)36)29-16-14-28(15-17-29)40(25(2)43)21-18-27-23-38-31-13-7-6-12-30(27)31/h3-7,10-13,23,28-29,32,38H,8-9,14-22H2,1-2H3,(H,39,42)(H4,35,36,37)/t28?,29?,32-/m1/s1
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n/an/a 7.70n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Intracellular levels of cAMP in HEK 293 cells expressing human melanocortin 4 receptor (hMC4R)


Bioorg Med Chem Lett 13: 2337-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00412-8
BindingDB Entry DOI: 10.7270/Q21G0MTZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM24644
PNG
(4-N-(2,6-difluorobenzene)-3-N-(4-fluorophenyl)-1H-...)
Show SMILES Fc1ccc(NC(=O)c2[nH]ncc2NC(=O)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)
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n/an/a 10n/an/an/an/an/an/a



Astex



Assay Description
CDK1/cyclin B activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24646
PNG
(3-N-cyclohexyl-4-N-(2,6-difluorobenzene)-1H-pyrazo...)
Show SMILES Fc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCCCC1
Show InChI InChI=1S/C17H18F2N4O2/c18-11-7-4-8-12(19)14(11)16(24)22-13-9-20-23-15(13)17(25)21-10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,20,23)(H,21,25)(H,22,24)
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n/an/a 12n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM24654
PNG
(4-N-(2,6-dichlorobenzene)-3-N-(piperidin-4-yl)-1H-...)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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n/an/a 18n/an/an/an/an/an/a



Astex



Assay Description
CDK5/p35 activity was determined in DELFIA format using a biotinylated Histone H1 peptide. The phosphorylated peptide was quantified using rabbit pho...


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24647
PNG
(4-N-(2,6-difluorobenzene)-3-N-(4-hydroxycyclohexyl...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1[nH]ncc1NC(=O)c1c(F)cccc1F
Show InChI InChI=1S/C17H18F2N4O3/c18-11-2-1-3-12(19)14(11)16(25)22-13-8-20-23-15(13)17(26)21-9-4-6-10(24)7-5-9/h1-3,8-10,24H,4-7H2,(H,20,23)(H,21,26)(H,22,25)/t9-,10-
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n/an/a 19n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50231520
PNG
((R)-N-[(S)-1-(4-carbamimidoyl-benzylcarbamoyl)-2-h...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C21H27N5O6S/c22-19(23)16-8-6-14(7-9-16)10-24-20(29)17(11-27)25-21(30)18(12-28)26-33(31,32)13-15-4-2-1-3-5-15/h1-9,17-18,26-28H,10-13H2,(H3,22,23)(H,24,29)(H,25,30)/t17-,18+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Astex Therapeutics Ltd

Curated by ChEMBL


Assay Description
Inhibition of uPA


J Med Chem 51: 183-6 (2008)


Article DOI: 10.1021/jm701359z
BindingDB Entry DOI: 10.7270/Q2XG9QWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanocortin receptor 3


(Homo sapiens (Human))
BDBM50130009
PNG
((4S,15R,18S,21S,24S)-5-((S)-2-Acetylamino-hexanoyl...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O)C(N)=O
Show InChI InChI=1S/C49H69N13O9/c1-3-4-17-35(56-29(2)63)43(66)61-39-27-41(64)53-22-11-10-19-34(42(50)65)57-46(69)38(26-31-28-55-33-18-9-8-16-32(31)33)59-44(67)36(20-12-23-54-49(51)52)58-45(68)37(25-30-14-6-5-7-15-30)60-47(70)40-21-13-24-62(40)48(39)71/h5-9,14-16,18,28,34-40,55H,3-4,10-13,17,19-27H2,1-2H3,(H2,50,65)(H,53,64)(H,56,63)(H,57,69)(H,58,68)(H,59,67)(H,60,70)(H,61,66)(H4,51,52,54)/t34-,35+,36+,37+,38-,39+,40+/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Binding affinity towards human melanocortin 3 receptor (hMC3R) using [125I]NDP-alpha-MSH as radioligand


Bioorg Med Chem Lett 13: 2337-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00412-8
BindingDB Entry DOI: 10.7270/Q21G0MTZ
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50162714
PNG
((S)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)
Show SMILES CCCN(c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1Cc2ccccc2CN1)S(C)(=O)=O
Show InChI InChI=1S/C33H40ClN5O4S/c1-3-16-39(44(2,42)43)31-11-7-6-10-30(31)37-17-19-38(20-18-37)33(41)29(21-24-12-14-27(34)15-13-24)36-32(40)28-22-25-8-4-5-9-26(25)23-35-28/h4-15,28-29,35H,3,16-23H2,1-2H3,(H,36,40)/t28-,29+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand


Bioorg Med Chem Lett 15: 1623-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.060
BindingDB Entry DOI: 10.7270/Q2DV1JCW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24645
PNG
(3-N-(cyclopropylmethyl)-4-N-(2,6-difluorobenzene)-...)
Show SMILES Fc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)NCC1CC1
Show InChI InChI=1S/C15H14F2N4O2/c16-9-2-1-3-10(17)12(9)14(22)20-11-7-19-21-13(11)15(23)18-6-8-4-5-8/h1-3,7-8H,4-6H2,(H,18,23)(H,19,21)(H,20,22)
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n/an/a 25n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50162718
PNG
(CHEMBL180635 | Quinoline-6-carboxylic acid ((R)-1-...)
Show SMILES CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)c1ccc2ncccc2c1
Show InChI InChI=1S/C34H36ClN5O4S/c1-45(43,44)40(23-25-8-9-25)32-7-3-2-6-31(32)38-17-19-39(20-18-38)34(42)30(21-24-10-13-28(35)14-11-24)37-33(41)27-12-15-29-26(22-27)5-4-16-36-29/h2-7,10-16,22,25,30H,8-9,17-21,23H2,1H3,(H,37,41)/t30-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand


Bioorg Med Chem Lett 15: 1623-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.060
BindingDB Entry DOI: 10.7270/Q2DV1JCW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24633
PNG
(5-[(4-aminocyclohexyl)amino]-7-(propan-2-ylamino)p...)
Show SMILES CC(C)Nc1cc(N[C@H]2CC[C@H](N)CC2)nc2c(cnn12)C#N
Show InChI InChI=1S/C16H23N7/c1-10(2)20-15-7-14(21-13-5-3-12(18)4-6-13)22-16-11(8-17)9-19-23(15)16/h7,9-10,12-13,20H,3-6,18H2,1-2H3,(H,21,22)/t12-,13-
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n/an/a 30n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50162722
PNG
((S)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)
Show SMILES CS(=O)(=O)N(CCN)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C32H39ClN6O4S/c1-44(42,43)39(15-14-34)30-9-5-4-8-29(30)37-16-18-38(19-17-37)32(41)28(20-23-10-12-26(33)13-11-23)36-31(40)27-21-24-6-2-3-7-25(24)22-35-27/h2-13,27-28,35H,14-22,34H2,1H3,(H,36,40)/t27-,28+/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand


Bioorg Med Chem Lett 15: 1623-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.060
BindingDB Entry DOI: 10.7270/Q2DV1JCW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24652
PNG
(4-N-(2-fluoro-6-methoxybenzene)-3-N-(piperidin-4-y...)
Show SMILES COc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
Show InChI InChI=1S/C17H20FN5O3/c1-26-13-4-2-3-11(18)14(13)16(24)22-12-9-20-23-15(12)17(25)21-10-5-7-19-8-6-10/h2-4,9-10,19H,5-8H2,1H3,(H,20,23)(H,21,25)(H,22,24)
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n/an/a 35n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50147422
PNG
(3-(4-Chloro-1-guanidino-isoquinolin-7-yl)-benzoic ...)
Show SMILES NC(N)=Nc1ncc(Cl)c2ccc(cc12)-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C17H13ClN4O2/c18-14-8-21-15(22-17(19)20)13-7-10(4-5-12(13)14)9-2-1-3-11(6-9)16(23)24/h1-8H,(H,23,24)(H4,19,20,21,22)
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n/an/a 37n/an/an/an/an/an/a



Astex Therapeutics Ltd

Curated by ChEMBL


Assay Description
Inhibition of uPA


J Med Chem 51: 183-6 (2008)


Article DOI: 10.1021/jm701359z
BindingDB Entry DOI: 10.7270/Q2XG9QWK
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24648
PNG
(3-N-(4-aminocyclohexyl)-4-N-(2,6-difluorobenzene)-...)
Show SMILES N[C@H]1CC[C@@H](CC1)NC(=O)c1[nH]ncc1NC(=O)c1c(F)cccc1F
Show InChI InChI=1S/C17H19F2N5O2/c18-11-2-1-3-12(19)14(11)16(25)23-13-8-21-24-15(13)17(26)22-10-6-4-9(20)5-7-10/h1-3,8-10H,4-7,20H2,(H,21,24)(H,22,26)(H,23,25)/t9-,10-
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n/an/a 38n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM24650
PNG
(4-N-(2,6-difluorobenzene)-3-N-[(3S)-piperidin-3-yl...)
Show SMILES Fc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)N[C@H]1CCCNC1
Show InChI InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Astex



Assay Description
CDK1/cyclin B activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24650
PNG
(4-N-(2,6-difluorobenzene)-3-N-[(3S)-piperidin-3-yl...)
Show SMILES Fc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)N[C@H]1CCCNC1
Show InChI InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1
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n/an/a 44n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM24647
PNG
(4-N-(2,6-difluorobenzene)-3-N-(4-hydroxycyclohexyl...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1[nH]ncc1NC(=O)c1c(F)cccc1F
Show InChI InChI=1S/C17H18F2N4O3/c18-11-2-1-3-12(19)14(11)16(25)22-13-8-20-23-15(13)17(26)21-9-4-6-10(24)7-5-9/h1-3,8-10,24H,4-7H2,(H,20,23)(H,21,26)(H,22,25)/t9-,10-
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n/an/a 45n/an/an/an/an/an/a



Astex



Assay Description
CDK1/cyclin B activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24654
PNG
(4-N-(2,6-dichlorobenzene)-3-N-(piperidin-4-yl)-1H-...)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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n/an/a 47n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanocortin receptor 1


(Mus musculus)
BDBM50130014
PNG
((R)-2-Acetylamino-N-(4-{acetyl-[2-(1H-indol-3-yl)-...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCCNC(N)=N)C1CCC(CC1)N(CCc1c[nH]c2ccccc12)C(C)=O
Show InChI InChI=1S/C34H47N7O3/c1-24(42)39-32(22-26-10-4-3-5-11-26)33(44)41(20-9-8-19-37-34(35)36)29-16-14-28(15-17-29)40(25(2)43)21-18-27-23-38-31-13-7-6-12-30(27)31/h3-7,10-13,23,28-29,32,38H,8-9,14-22H2,1-2H3,(H,39,42)(H4,35,36,37)/t28?,29?,32-/m1/s1
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n/an/a 51n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Binding affinity towards mouse Melanocortin 1 receptor (mMC1R) using [125I]NDP-alpha-MSH as radioligand


Bioorg Med Chem Lett 13: 2337-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00412-8
BindingDB Entry DOI: 10.7270/Q21G0MTZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM24646
PNG
(3-N-cyclohexyl-4-N-(2,6-difluorobenzene)-1H-pyrazo...)
Show SMILES Fc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCCCC1
Show InChI InChI=1S/C17H18F2N4O2/c18-11-7-4-8-12(19)14(11)16(24)22-13-9-20-23-15(13)17(25)21-10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,20,23)(H,21,25)(H,22,24)
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n/an/a 55n/an/an/an/an/an/a



Astex



Assay Description
CDK1/cyclin B activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50162713
PNG
((S)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)
Show SMILES CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C34H40ClN5O4S/c1-45(43,44)40(23-25-10-11-25)32-9-5-4-8-31(32)38-16-18-39(19-17-38)34(42)30(20-24-12-14-28(35)15-13-24)37-33(41)29-21-26-6-2-3-7-27(26)22-36-29/h2-9,12-15,25,29-30,36H,10-11,16-23H2,1H3,(H,37,41)/t29-,30+/m0/s1
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n/an/a 61n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand


Bioorg Med Chem Lett 15: 1623-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.060
BindingDB Entry DOI: 10.7270/Q2DV1JCW
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50024300
PNG
(CHEMBL2113004)
Show SMILES CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1CN(C1)C1CCCCC1
Show InChI InChI=1S/C34H46ClN5O4S/c1-45(43,44)40(22-26-11-12-26)32-10-6-5-9-31(32)37-17-19-38(20-18-37)34(42)30(21-25-13-15-28(35)16-14-25)36-33(41)27-23-39(24-27)29-7-3-2-4-8-29/h5-6,9-10,13-16,26-27,29-30H,2-4,7-8,11-12,17-24H2,1H3,(H,36,41)/t30-/m1/s1
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n/an/a 67n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand


Bioorg Med Chem Lett 15: 1623-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.060
BindingDB Entry DOI: 10.7270/Q2DV1JCW
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50231528
PNG
(4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-(piperidi...)
Show SMILES CCOc1c(Cl)cc(cc1NC(=O)c1cc(C)c(OCCN)c(C)c1)N1CCCCC1
Show InChI InChI=1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)
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n/an/a 72n/an/an/an/an/an/a



Astex Therapeutics Ltd

Curated by ChEMBL


Assay Description
Inhibition of uPA


J Med Chem 51: 183-6 (2008)


Article DOI: 10.1021/jm701359z
BindingDB Entry DOI: 10.7270/Q2XG9QWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50024298
PNG
(CHEMBL2113008)
Show SMILES CC(C)CCN1CC(C1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(CC1)c1ccccc1N(CC1CC1)S(C)(=O)=O
Show InChI InChI=1S/C33H46ClN5O4S/c1-24(2)14-15-36-22-27(23-36)32(40)35-29(20-25-10-12-28(34)13-11-25)33(41)38-18-16-37(17-19-38)30-6-4-5-7-31(30)39(44(3,42)43)21-26-8-9-26/h4-7,10-13,24,26-27,29H,8-9,14-23H2,1-3H3,(H,35,40)/t29-/m1/s1
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n/an/a 83n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand


Bioorg Med Chem Lett 15: 1623-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.060
BindingDB Entry DOI: 10.7270/Q2DV1JCW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24642
PNG
(4-N-cyclohexane-3-N-(4-fluorophenyl)-1H-pyrazole-3...)
Show SMILES Fc1ccc(NC(=O)c2[nH]ncc2NC(=O)C2CCCCC2)cc1
Show InChI InChI=1S/C17H19FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h6-11H,1-5H2,(H,19,22)(H,20,24)(H,21,23)
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n/an/a 90n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50162723
PNG
(CHEMBL180157 | Quinoline-3-carboxylic acid ((R)-1-...)
Show SMILES CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C34H36ClN5O4S/c1-45(43,44)40(23-25-10-11-25)32-9-5-4-8-31(32)38-16-18-39(19-17-38)34(42)30(20-24-12-14-28(35)15-13-24)37-33(41)27-21-26-6-2-3-7-29(26)36-22-27/h2-9,12-15,21-22,25,30H,10-11,16-20,23H2,1H3,(H,37,41)/t30-/m1/s1
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n/an/a 94n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand


Bioorg Med Chem Lett 15: 1623-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.060
BindingDB Entry DOI: 10.7270/Q2DV1JCW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24653
PNG
(4-N-(2-chloro-6-fluorobenzene)-3-N-(piperidin-4-yl...)
Show SMILES Fc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17ClFN5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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n/an/a 110n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50024297
PNG
(CHEMBL2113007)
Show SMILES CCN1CCC(CC1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(CC1)c1ccccc1N(CC1CC1)S(C)(=O)=O
Show InChI InChI=1S/C32H44ClN5O4S/c1-3-35-16-14-26(15-17-35)31(39)34-28(22-24-10-12-27(33)13-11-24)32(40)37-20-18-36(19-21-37)29-6-4-5-7-30(29)38(43(2,41)42)23-25-8-9-25/h4-7,10-13,25-26,28H,3,8-9,14-23H2,1-2H3,(H,34,39)/t28-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand


Bioorg Med Chem Lett 15: 1623-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.060
BindingDB Entry DOI: 10.7270/Q2DV1JCW
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50024299
PNG
(CHEMBL2113006)
Show SMILES CN1CCC(CC1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(CC1)c1ccccc1N(CC1CC1)S(C)(=O)=O
Show InChI InChI=1S/C31H42ClN5O4S/c1-34-15-13-25(14-16-34)30(38)33-27(21-23-9-11-26(32)12-10-23)31(39)36-19-17-35(18-20-36)28-5-3-4-6-29(28)37(42(2,40)41)22-24-7-8-24/h3-6,9-12,24-25,27H,7-8,13-22H2,1-2H3,(H,33,38)/t27-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand


Bioorg Med Chem Lett 15: 1623-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.060
BindingDB Entry DOI: 10.7270/Q2DV1JCW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24643
PNG
(4-N-benzene-3-N-(4-fluorophenyl)-1H-pyrazole-3,4-d...)
Show SMILES Fc1ccc(NC(=O)c2[nH]ncc2NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C17H13FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h1-10H,(H,19,22)(H,20,24)(H,21,23)
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n/an/a 140n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24649
PNG
(4-N-(2,6-difluorobenzene)-3-N-(piperidin-4-yl)-1H-...)
Show SMILES Fc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17F2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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n/an/a 140n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM24654
PNG
(4-N-(2,6-dichlorobenzene)-3-N-(piperidin-4-yl)-1H-...)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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n/an/a 190n/an/an/an/an/an/a



Astex



Assay Description
CDK1/cyclin B activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50162726
PNG
((S)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)
Show SMILES CN(c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1Cc2ccccc2CN1)S(C)(=O)=O
Show InChI InChI=1S/C31H36ClN5O4S/c1-35(42(2,40)41)28-9-5-6-10-29(28)36-15-17-37(18-16-36)31(39)27(19-22-11-13-25(32)14-12-22)34-30(38)26-20-23-7-3-4-8-24(23)21-33-26/h3-14,26-27,33H,15-21H2,1-2H3,(H,34,38)/t26-,27+/m0/s1
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Amgen Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand


Bioorg Med Chem Lett 15: 1623-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.060
BindingDB Entry DOI: 10.7270/Q2DV1JCW
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50162716
PNG
(CHEMBL179837 | Naphthalene-2-carboxylic acid ((R)-...)
Show SMILES CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C35H37ClN4O4S/c1-45(43,44)40(24-26-10-11-26)33-9-5-4-8-32(33)38-18-20-39(21-19-38)35(42)31(22-25-12-16-30(36)17-13-25)37-34(41)29-15-14-27-6-2-3-7-28(27)23-29/h2-9,12-17,23,26,31H,10-11,18-22,24H2,1H3,(H,37,41)/t31-/m1/s1
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Amgen Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand


Bioorg Med Chem Lett 15: 1623-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.060
BindingDB Entry DOI: 10.7270/Q2DV1JCW
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))
BDBM50130014
PNG
((R)-2-Acetylamino-N-(4-{acetyl-[2-(1H-indol-3-yl)-...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCCNC(N)=N)C1CCC(CC1)N(CCc1c[nH]c2ccccc12)C(C)=O
Show InChI InChI=1S/C34H47N7O3/c1-24(42)39-32(22-26-10-4-3-5-11-26)33(44)41(20-9-8-19-37-34(35)36)29-16-14-28(15-17-29)40(25(2)43)21-18-27-23-38-31-13-7-6-12-30(27)31/h3-7,10-13,23,28-29,32,38H,8-9,14-22H2,1-2H3,(H,39,42)(H4,35,36,37)/t28?,29?,32-/m1/s1
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Amgen Inc

Curated by ChEMBL


Assay Description
Binding affinity towards human melanocortin 3 receptor (hMC3R) using [125I]NDP-alpha-MSH as radioligand


Bioorg Med Chem Lett 13: 2337-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00412-8
BindingDB Entry DOI: 10.7270/Q21G0MTZ
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50162717
PNG
((S)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)
Show SMILES CS(=O)(=O)Nc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C30H34ClN5O4S/c1-41(39,40)34-25-8-4-5-9-28(25)35-14-16-36(17-15-35)30(38)27(18-21-10-12-24(31)13-11-21)33-29(37)26-19-22-6-2-3-7-23(22)20-32-26/h2-13,26-27,32,34H,14-20H2,1H3,(H,33,37)/t26-,27+/m0/s1
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Amgen Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand


Bioorg Med Chem Lett 15: 1623-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.060
BindingDB Entry DOI: 10.7270/Q2DV1JCW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM7533
PNG
((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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n/an/a 370n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50162721
PNG
(CHEMBL180544 | Isoquinoline-3-carboxylic acid ((R)...)
Show SMILES CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)c1cc2ccccc2cn1
Show InChI InChI=1S/C34H36ClN5O4S/c1-45(43,44)40(23-25-10-11-25)32-9-5-4-8-31(32)38-16-18-39(19-17-38)34(42)30(20-24-12-14-28(35)15-13-24)37-33(41)29-21-26-6-2-3-7-27(26)22-36-29/h2-9,12-15,21-22,25,30H,10-11,16-20,23H2,1H3,(H,37,41)/t30-/m1/s1
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Amgen Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand


Bioorg Med Chem Lett 15: 1623-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.060
BindingDB Entry DOI: 10.7270/Q2DV1JCW
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
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n/an/a 410n/an/an/an/an/an/a



Astex Therapeutics Ltd

Curated by ChEMBL


Assay Description
Inhibition of uPA


J Med Chem 51: 183-6 (2008)


Article DOI: 10.1021/jm701359z
BindingDB Entry DOI: 10.7270/Q2XG9QWK
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM24648
PNG
(3-N-(4-aminocyclohexyl)-4-N-(2,6-difluorobenzene)-...)
Show SMILES N[C@H]1CC[C@@H](CC1)NC(=O)c1[nH]ncc1NC(=O)c1c(F)cccc1F
Show InChI InChI=1S/C17H19F2N5O2/c18-11-2-1-3-12(19)14(11)16(25)23-13-8-21-24-15(13)17(26)22-10-6-4-9(20)5-7-10/h1-3,8-10H,4-7,20H2,(H,21,24)(H,22,26)(H,23,25)/t9-,10-
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n/an/a 440n/an/an/an/an/an/a



Astex



Assay Description
CDK1/cyclin B activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50231527
PNG
((R)-N-[(3-chloro-2-ethoxy 5-(1-piperidinyl)phenyl]...)
Show SMILES CCOc1c(Cl)cc(cc1NC(=O)c1cc(C)c(OC[C@@H](C)N)c(C)c1)N1CCCCC1
Show InChI InChI=1S/C25H34ClN3O3/c1-5-31-24-21(26)13-20(29-9-7-6-8-10-29)14-22(24)28-25(30)19-11-16(2)23(17(3)12-19)32-15-18(4)27/h11-14,18H,5-10,15,27H2,1-4H3,(H,28,30)/t18-/m1/s1
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Astex Therapeutics Ltd

Curated by ChEMBL


Assay Description
Inhibition of uPA


J Med Chem 51: 183-6 (2008)


Article DOI: 10.1021/jm701359z
BindingDB Entry DOI: 10.7270/Q2XG9QWK
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50130014
PNG
((R)-2-Acetylamino-N-(4-{acetyl-[2-(1H-indol-3-yl)-...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCCNC(N)=N)C1CCC(CC1)N(CCc1c[nH]c2ccccc12)C(C)=O
Show InChI InChI=1S/C34H47N7O3/c1-24(42)39-32(22-26-10-4-3-5-11-26)33(44)41(20-9-8-19-37-34(35)36)29-16-14-28(15-17-29)40(25(2)43)21-18-27-23-38-31-13-7-6-12-30(27)31/h3-7,10-13,23,28-29,32,38H,8-9,14-22H2,1-2H3,(H,39,42)(H4,35,36,37)/t28?,29?,32-/m1/s1
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Amgen Inc

Curated by ChEMBL


Assay Description
Binding affinity towards human melanocortin 4 receptor (hMC4R) using [125I]NDP-alpha-MSH as radioligand


Bioorg Med Chem Lett 13: 2337-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00412-8
BindingDB Entry DOI: 10.7270/Q21G0MTZ
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50231526
PNG
(4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphen...)
Show SMILES Cc1cc(cc(C)c1OCCN)C(=O)Nc1cc(Cl)cc(c1)N1CCCCC1
Show InChI InChI=1S/C22H28ClN3O2/c1-15-10-17(11-16(2)21(15)28-9-6-24)22(27)25-19-12-18(23)13-20(14-19)26-7-4-3-5-8-26/h10-14H,3-9,24H2,1-2H3,(H,25,27)
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n/an/a 520n/an/an/an/an/an/a



Astex Therapeutics Ltd

Curated by ChEMBL


Assay Description
Inhibition of uPA


J Med Chem 51: 183-6 (2008)


Article DOI: 10.1021/jm701359z
BindingDB Entry DOI: 10.7270/Q2XG9QWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24635
PNG
(N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide | ...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1
Show InChI InChI=1S/C14H12N4O3S/c15-22(20,21)10-7-5-9(6-8-10)16-14(19)13-11-3-1-2-4-12(11)17-18-13/h1-8H,(H,16,19)(H,17,18)(H2,15,20,21)
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n/an/a 660n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50231523
PNG
(CHEMBL253607 | N-[(3,5-di-isopropoxy)phenyl] 4-[(2...)
Show SMILES CC(C)Oc1cc(NC(=O)c2cc(C)c(OCCN)c(C)c2)cc(OC(C)C)c1
Show InChI InChI=1S/C23H32N2O4/c1-14(2)28-20-11-19(12-21(13-20)29-15(3)4)25-23(26)18-9-16(5)22(17(6)10-18)27-8-7-24/h9-15H,7-8,24H2,1-6H3,(H,25,26)
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Astex Therapeutics Ltd

Curated by ChEMBL


Assay Description
Inhibition of uPA


J Med Chem 51: 183-6 (2008)


Article DOI: 10.1021/jm701359z
BindingDB Entry DOI: 10.7270/Q2XG9QWK
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50162725
PNG
((S)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C(=O)N2CCN(CC2)c2ccccc2NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C36H38ClN5O4S/c37-30-16-14-26(15-17-30)22-33(39-35(43)32-23-28-10-4-5-11-29(28)24-38-32)36(44)42-20-18-41(19-21-42)34-13-7-6-12-31(34)40-47(45,46)25-27-8-2-1-3-9-27/h1-17,32-33,38,40H,18-25H2,(H,39,43)/t32-,33+/m0/s1
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Amgen Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand


Bioorg Med Chem Lett 15: 1623-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.060
BindingDB Entry DOI: 10.7270/Q2DV1JCW
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50162720
PNG
((S)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C(=O)N2CCN(CC2)c2ccccc2NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C35H36ClN5O4S/c36-28-16-14-25(15-17-28)22-32(38-34(42)31-23-26-8-4-5-9-27(26)24-37-31)35(43)41-20-18-40(19-21-41)33-13-7-6-12-30(33)39-46(44,45)29-10-2-1-3-11-29/h1-17,31-32,37,39H,18-24H2,(H,38,42)/t31-,32+/m0/s1
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Amgen Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand


Bioorg Med Chem Lett 15: 1623-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.060
BindingDB Entry DOI: 10.7270/Q2DV1JCW
More data for this
Ligand-Target Pair
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