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PubMed code 12941335

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
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


(Homo sapiens (human))
BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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PubMed
n/an/a 4n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 2 (CDK2)


Bioorg Med Chem Lett 13: 3067-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00648-6
BindingDB Entry DOI: 10.7270/Q25B01V7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50451556
PNG
(CHEMBL3084838)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)P(O)(=O)CP(O)(O)=O)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C23H33N7O5P2/c24-15-5-7-17(8-6-15)27-23-28-21(20-22(29-23)30(13-25-20)18-3-1-2-4-18)26-16-9-11-19(12-10-16)36(31,32)14-37(33,34)35/h9-13,15,17-18H,1-8,14,24H2,(H,31,32)(H2,33,34,35)(H2,26,27,28,29)/t15-,17-
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n/an/a 41n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src-mediated dentine resorption in rabbit-osteoclast assay


Bioorg Med Chem Lett 13: 3067-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00648-6
BindingDB Entry DOI: 10.7270/Q25B01V7
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50451553
PNG
(CHEMBL3084839)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccccc2)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C22H29N7/c23-15-10-12-17(13-11-15)26-22-27-20(25-16-6-2-1-3-7-16)19-21(28-22)29(14-24-19)18-8-4-5-9-18/h1-3,6-7,14-15,17-18H,4-5,8-13,23H2,(H2,25,26,27,28)/t15-,17-
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n/an/a 141n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src-mediated dentine resorption in rabbit-osteoclast assay


Bioorg Med Chem Lett 13: 3067-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00648-6
BindingDB Entry DOI: 10.7270/Q25B01V7
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50451559
PNG
(CHEMBL102550)
Show SMILES OP(O)(=O)CP(O)(=O)CCCNc1nc(Nc2ccccc2)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C20H28N6O5P2/c27-32(28,14-33(29,30)31)12-6-11-21-20-24-18(23-15-7-2-1-3-8-15)17-19(25-20)26(13-22-17)16-9-4-5-10-16/h1-3,7-8,13,16H,4-6,9-12,14H2,(H,27,28)(H2,29,30,31)(H2,21,23,24,25)
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n/an/a 5.23E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src-mediated dentine resorption in rabbit-osteoclast assay


Bioorg Med Chem Lett 13: 3067-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00648-6
BindingDB Entry DOI: 10.7270/Q25B01V7
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50451558
PNG
(CHEMBL102976)
Show SMILES CN(C)CCNc1nc(Nc2ccccc2)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C20H27N7/c1-26(2)13-12-21-20-24-18(23-15-8-4-3-5-9-15)17-19(25-20)27(14-22-17)16-10-6-7-11-16/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H2,21,23,24,25)
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n/an/a 9.81E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src-mediated dentine resorption in rabbit-osteoclast assay


Bioorg Med Chem Lett 13: 3067-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00648-6
BindingDB Entry DOI: 10.7270/Q25B01V7
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50451554
PNG
(CHEMBL3085229)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(c(c2)P(O)(O)=O)P(O)(O)=O)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C22H31N7O6P2/c23-13-5-7-14(8-6-13)26-22-27-20(19-21(28-22)29(12-24-19)16-3-1-2-4-16)25-15-9-10-17(36(30,31)32)18(11-15)37(33,34)35/h9-14,16H,1-8,23H2,(H2,30,31,32)(H2,33,34,35)(H2,25,26,27,28)/t13-,14-
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n/an/a 1.57E+4n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src-mediated dentine resorption in rabbit-osteoclast assay


Bioorg Med Chem Lett 13: 3067-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00648-6
BindingDB Entry DOI: 10.7270/Q25B01V7
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50451555
PNG
(CHEMBL3085230)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(P(O)(O)=O)P(O)(O)=O)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C23H33N7O6P2/c24-15-7-11-17(12-8-15)27-23-28-20(19-21(29-23)30(13-25-19)18-3-1-2-4-18)26-16-9-5-14(6-10-16)22(37(31,32)33)38(34,35)36/h5-6,9-10,13,15,17-18,22H,1-4,7-8,11-12,24H2,(H2,31,32,33)(H2,34,35,36)(H2,26,27,28,29)/t15-,17-
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n/an/a 2.20E+4n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src-mediated dentine resorption in rabbit-osteoclast assay


Bioorg Med Chem Lett 13: 3067-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00648-6
BindingDB Entry DOI: 10.7270/Q25B01V7
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50451557
PNG
(CHEMBL105576)
Show SMILES OC(CCCNc1nc(Nc2ccccc2)c2ncn(C3CCCC3)c2n1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H28N6O7P2/c27-20(34(28,29)30,35(31,32)33)11-6-12-21-19-24-17(23-14-7-2-1-3-8-14)16-18(25-19)26(13-22-16)15-9-4-5-10-15/h1-3,7-8,13,15,27H,4-6,9-12H2,(H2,28,29,30)(H2,31,32,33)(H2,21,23,24,25)
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n/an/a 4.82E+4n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src-mediated dentine resorption in rabbit-osteoclast assay


Bioorg Med Chem Lett 13: 3067-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00648-6
BindingDB Entry DOI: 10.7270/Q25B01V7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%