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Articleid 6096

Compile data set for download or QSAR
Found 160 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))
BDBM225313
PNG
(CS5)
Show SMILES Brc1ccc(cc1)C(=O)Nc1cc([nH]n1)C1CCCCC1
Show InChI InChI=1S/C16H18BrN3O/c17-13-8-6-12(7-9-13)16(21)18-15-10-14(19-20-15)11-4-2-1-3-5-11/h6-11H,1-5H2,(H2,18,19,20,21)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225318
PNG
(CS244)
Show SMILES COc1cccc(OC)c1NS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccc4ncsc4c23)cc1
Show InChI InChI=1S/C24H20N4O5S2/c1-32-19-4-3-5-20(33-2)22(19)28-35(30,31)15-8-6-14(7-9-15)25-12-16-21-17(27-24(16)29)10-11-18-23(21)34-13-26-18/h3-13,25,28H,1-2H3,(H,27,29)/b16-12-
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D3R
n/an/an/a 179n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225322
PNG
(CS248)
Show SMILES C[NH+](C)CCNS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C19H22N4O3S/c1-23(2)12-11-21-27(25,26)15-9-7-14(8-10-15)20-13-17-16-5-3-4-6-18(16)22-19(17)24/h3-10,13,20-21H,11-12H2,1-2H3,(H,22,24)/p+1/b17-13-
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D3R
n/an/an/a 1.06E+3n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91800
PNG
(CS59)
Show SMILES COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(NC(C)=O)cc3)n2C)cc1
Show InChI InChI=1S/C21H21N5O4S/c1-13(27)22-16-8-4-14(5-9-16)19-24-25-21(26(19)2)31-12-18(28)23-17-10-6-15(7-11-17)20(29)30-3/h4-11H,12H2,1-3H3,(H,22,27)(H,23,28)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91808
PNG
(CS71)
Show SMILES CC(=O)Nc1cccc(c1)-c1nnc(SCC(=O)Nc2ccc(cc2)C(C)=O)n1C
Show InChI InChI=1S/C21H21N5O3S/c1-13(27)15-7-9-17(10-8-15)23-19(29)12-30-21-25-24-20(26(21)3)16-5-4-6-18(11-16)22-14(2)28/h4-11H,12H2,1-3H3,(H,22,28)(H,23,29)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91809
PNG
(CS72)
Show SMILES COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1C
Show InChI InChI=1S/C20H20N4O4S/c1-24-18(13-8-10-14(27-2)11-9-13)22-23-20(24)29-12-17(25)21-16-7-5-4-6-15(16)19(26)28-3/h4-11H,12H2,1-3H3,(H,21,25)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91813
PNG
(CS77)
Show SMILES COC(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccccc2OC)cc1
Show InChI InChI=1S/C18H17N5O4S/c1-26-15-6-4-3-5-14(15)23-18(20-21-22-23)28-11-16(24)19-13-9-7-12(8-10-13)17(25)27-2/h3-10H,11H2,1-2H3,(H,19,24)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91815
PNG
(CS80)
Show SMILES OCCNc1nc2ccccc2n1CC(=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H16N4O4/c22-9-8-18-17-19-14-6-1-2-7-15(14)20(17)11-16(23)12-4-3-5-13(10-12)21(24)25/h1-7,10,22H,8-9,11H2,(H,18,19)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91821
PNG
(CS95)
Show SMILES CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccncc1
Show InChI InChI=1S/C18H19N5O2S/c1-3-23-17(13-7-9-19-10-8-13)21-22-18(23)26-12-16(24)20-14-5-4-6-15(11-14)25-2/h4-11H,3,12H2,1-2H3,(H,20,24)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50103637
PNG
(CHEMBL1439622 | CS115)
Show SMILES COc1ccc2c(C)nc(Nc3nc(C)cc(O)n3)nc2c1
Show InChI InChI=1S/C15H15N5O2/c1-8-6-13(21)19-14(16-8)20-15-17-9(2)11-5-4-10(22-3)7-12(11)18-15/h4-7H,1-3H3,(H2,16,17,18,19,20,21)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91741
PNG
(CS119)
Show SMILES CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccco1
Show InChI InChI=1S/C17H18N4O3S/c1-3-21-16(14-9-6-10-24-14)19-20-17(21)25-11-15(22)18-12-7-4-5-8-13(12)23-2/h4-10H,3,11H2,1-2H3,(H,18,22)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91747
PNG
(CS152)
Show SMILES CN(CC(=O)N1CCC(CC1)C(N)=O)S(=O)(=O)c1c(C)cc(C)cc1C
Show InChI InChI=1S/C18H27N3O4S/c1-12-9-13(2)17(14(3)10-12)26(24,25)20(4)11-16(22)21-7-5-15(6-8-21)18(19)23/h9-10,15H,5-8,11H2,1-4H3,(H2,19,23)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91756
PNG
(CS175)
Show SMILES COc1cc(cc(OC)c1OC)-c1nnc(SCC(N)=O)n1C
Show InChI InChI=1S/C14H18N4O4S/c1-18-13(16-17-14(18)23-7-11(15)19)8-5-9(20-2)12(22-4)10(6-8)21-3/h5-6H,7H2,1-4H3,(H2,15,19)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91778
PNG
(CS238)
Show SMILES Cc1ccc(NS(=O)(=O)c2cc(ccc2Cl)C(=O)Nc2ccccc2C(=O)N2CCOCC2)c(C)c1
Show InChI InChI=1S/C26H26ClN3O5S/c1-17-7-10-22(18(2)15-17)29-36(33,34)24-16-19(8-9-21(24)27)25(31)28-23-6-4-3-5-20(23)26(32)30-11-13-35-14-12-30/h3-10,15-16,29H,11-14H2,1-2H3,(H,28,31)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225314
PNG
(CS9)
Show SMILES FC(F)(F)Oc1ccc(CC(=O)Nc2cc([nH]n2)C2CC2)cc1
Show InChI InChI=1S/C15H14F3N3O2/c16-15(17,18)23-11-5-1-9(2-6-11)7-14(22)19-13-8-12(20-21-13)10-3-4-10/h1-2,5-6,8,10H,3-4,7H2,(H2,19,20,21,22)
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D3R
n/an/an/an/an/an/a 2.35E+4n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8046
PNG
((4-Fluorophenyl)-[4-(2,4-dimethylthiazol-5-yl)pyri...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2ccc(F)cc2)n1
Show InChI InChI=1S/C15H13FN4S/c1-9-14(21-10(2)18-9)13-7-8-17-15(20-13)19-12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,17,19,20)
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D3R
n/an/an/an/an/an/a 6.43E+4n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225316
PNG
(CS241)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/b13-9-
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D3R
n/an/an/an/an/an/a 1.75E+5n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225314
PNG
(CS9)
Show SMILES FC(F)(F)Oc1ccc(CC(=O)Nc2cc([nH]n2)C2CC2)cc1
Show InChI InChI=1S/C15H14F3N3O2/c16-15(17,18)23-11-5-1-9(2-6-11)7-14(22)19-13-8-12(20-21-13)10-3-4-10/h1-2,5-6,8,10H,3-4,7H2,(H2,19,20,21,22)
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D3R
n/an/an/a 5.83E+4n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225317
PNG
(CS242)
Show SMILES NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc4[nH]nnc4c23)cc1
Show InChI InChI=1S/C14H11N7O3S/c15-25(23,24)8-3-1-7(2-4-8)17-19-13-11-9(16-14(13)22)5-6-10-12(11)20-21-18-10/h1-6,17H,(H2,15,23,24)(H,16,19,22)(H,18,20,21)
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D3R
n/an/an/a 528n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91801
PNG
(CS64)
Show SMILES Cn1c(COc2cccc3cccnc23)nnc1SCC(N)=O
Show InChI InChI=1S/C15H15N5O2S/c1-20-13(18-19-15(20)23-9-12(16)21)8-22-11-6-2-4-10-5-3-7-17-14(10)11/h2-7H,8-9H2,1H3,(H2,16,21)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91803
PNG
(CS66)
Show SMILES CCn1c(SCC(=O)Nc2cccc(c2)C(C)=O)nnc1-c1ccncc1
Show InChI InChI=1S/C19H19N5O2S/c1-3-24-18(14-7-9-20-10-8-14)22-23-19(24)27-12-17(26)21-16-6-4-5-15(11-16)13(2)25/h4-11H,3,12H2,1-2H3,(H,21,26)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91737
PNG
(CS110)
Show SMILES CC(=O)c1cccc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2C)c1
Show InChI InChI=1S/C23H20N4O3S/c1-14(28)15-8-5-9-18(10-15)24-21(30)13-31-23-26-25-22(27(23)2)19-11-16-6-3-4-7-17(16)12-20(19)29/h3-12,29H,13H2,1-2H3,(H,24,30)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91738
PNG
(CS112)
Show SMILES COc1ccc(cc1)C(=O)C(C)Oc1cccc(NC(=O)c2cccc(c2)[N+](O)=O)c1
Show InChI InChI=1S/C23H20N2O6/c1-15(22(26)16-9-11-20(30-2)12-10-16)31-21-8-4-6-18(14-21)24-23(27)17-5-3-7-19(13-17)25(28)29/h3-15H,1-2H3,(H-,24,27,28,29)/p+1
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91788
PNG
(CS34)
Show SMILES CC1CCN(CC1)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C20H21ClN2O5S/c1-13-8-10-23(11-9-13)29(27,28)16-6-7-18(21)17(12-16)19(24)22-15-4-2-14(3-5-15)20(25)26/h2-7,12-13H,8-11H2,1H3,(H,22,24)(H,25,26)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91820
PNG
(CS93)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1
Show InChI InChI=1S/C17H12Cl2N4O3S/c18-13-3-1-4-14(19)15(13)16(24)22-11-5-7-12(8-6-11)27(25,26)23-17-20-9-2-10-21-17/h1-10H,(H,22,24)(H,20,21,23)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91757
PNG
(CS177)
Show SMILES COc1ccc(cc1NC(=O)C(C)Oc1ccccc1C)[N+]([O-])=O
Show InChI InChI=1S/C17H18N2O5/c1-11-6-4-5-7-15(11)24-12(2)17(20)18-14-10-13(19(21)22)8-9-16(14)23-3/h4-10,12H,1-3H3,(H,18,20)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91759
PNG
(CS188)
Show SMILES Cn1c(Cc2ccccc2)nnc1Sc1ccc(cc1C(=O)N1CCOCC1)[N+]([O-])=O
Show InChI InChI=1S/C21H21N5O4S/c1-24-19(13-15-5-3-2-4-6-15)22-23-21(24)31-18-8-7-16(26(28)29)14-17(18)20(27)25-9-11-30-12-10-25/h2-8,14H,9-13H2,1H3
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91773
PNG
(CS231)
Show SMILES Cn1nc(nc1Oc1ccccc1C(=O)N1CCOCC1)[N+]([O-])=O
Show InChI InChI=1S/C14H15N5O5/c1-17-14(15-13(16-17)19(21)22)24-11-5-3-2-4-10(11)12(20)18-6-8-23-9-7-18/h2-5H,6-9H2,1H3
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225310
PNG
(CS1)
Show SMILES Cc1cc(NC(=O)c2ccc(Br)cc2)n[nH]1
Show InChI InChI=1S/C11H10BrN3O/c1-7-6-10(15-14-7)13-11(16)8-2-4-9(12)5-3-8/h2-6H,1H3,(H2,13,14,15,16)
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D3R
n/an/an/an/an/an/a 3.57E+4n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8065
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 36 | 3...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)C#N)n1
Show InChI InChI=1S/C16H13N5S/c1-10-15(22-11(2)19-10)14-6-7-18-16(21-14)20-13-5-3-4-12(8-13)9-17/h3-8H,1-2H3,(H,18,20,21)
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D3R
n/an/an/an/an/an/a 1.13E+5n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225318
PNG
(CS244)
Show SMILES COc1cccc(OC)c1NS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccc4ncsc4c23)cc1
Show InChI InChI=1S/C24H20N4O5S2/c1-32-19-4-3-5-20(33-2)22(19)28-35(30,31)15-8-6-14(7-9-15)25-12-16-21-17(27-24(16)29)10-11-18-23(21)34-13-26-18/h3-13,25,28H,1-2H3,(H,27,29)/b16-12-
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D3R
n/an/an/an/an/an/a 9.73E+4n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225320
PNG
(CS246)
Show SMILES CC(=O)N=S([O-])(=O)c1ccc(N\C=C2/C(=O)Nc3ccc4ncsc4c23)cc1
Show InChI InChI=1S/C18H14N4O4S2/c1-10(23)22-28(25,26)12-4-2-11(3-5-12)19-8-13-16-14(21-18(13)24)6-7-15-17(16)27-9-20-15/h2-9,19H,1H3,(H,21,24)(H,22,23,25,26)/p-1/b13-8-
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D3R
n/an/an/an/an/an/a 1.14E+5n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225325
PNG
(CS262)
Show SMILES CC(C)COC(=O)c1ccc2NC(=O)\C(=N/Nc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C19H20N4O5S/c1-11(2)10-28-19(25)12-3-8-16-15(9-12)17(18(24)21-16)23-22-13-4-6-14(7-5-13)29(20,26)27/h3-9,11,22H,10H2,1-2H3,(H2,20,26,27)(H,21,23,24)
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D3R
n/an/an/an/an/an/a 6.49E+4n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225311
PNG
(CS3)
Show SMILES NC(=O)c1ccc(cc1)C(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C14H14N4O2/c15-13(19)9-3-5-10(6-4-9)14(20)16-12-7-11(17-18-12)8-1-2-8/h3-8H,1-2H2,(H2,15,19)(H2,16,17,18,20)
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D3R
n/an/an/an/an/a 0.259n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91736
PNG
(CS11)
Show SMILES O=C(Cc1ccc(OCC[NH+]2CCCC2)cc1)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C20H26N4O2/c25-20(21-19-14-18(22-23-19)16-5-6-16)13-15-3-7-17(8-4-15)26-12-11-24-9-1-2-10-24/h3-4,7-8,14,16H,1-2,5-6,9-13H2,(H2,21,22,23,25)/p+1
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D3R
n/an/an/an/an/a 0.0840n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91761
PNG
(CS19)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(C)nc2C)cc1[N+]([O-])=O
Show InChI InChI=1S/C17H18N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9H,1-4H3,(H,18,20,21)
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D3R
n/an/an/an/an/a 0.0201n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225319
PNG
(CS245)
Show SMILES O=C1Nc2ccc3ncsc3c2\C1=C\Nc1ccc2CS(=O)(=O)Cc2c1
Show InChI InChI=1S/C18H13N3O3S2/c22-18-13(16-14(21-18)3-4-15-17(16)25-9-20-15)6-19-12-2-1-10-7-26(23,24)8-11(10)5-12/h1-6,9,19H,7-8H2,(H,21,22)/b13-6-
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D3R
n/an/an/an/an/a 0.00820n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225310
PNG
(CS1)
Show SMILES Cc1cc(NC(=O)c2ccc(Br)cc2)n[nH]1
Show InChI InChI=1S/C11H10BrN3O/c1-7-6-10(15-14-7)13-11(16)8-2-4-9(12)5-3-8/h2-6H,1H3,(H2,13,14,15,16)
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D3R
n/an/an/a 3.32E+4n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225312
PNG
(CS4)
Show SMILES [O-]C(=O)c1ccc(cc1)C(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C14H13N3O3/c18-13(9-3-5-10(6-4-9)14(19)20)15-12-7-11(16-17-12)8-1-2-8/h3-8H,1-2H2,(H,19,20)(H2,15,16,17,18)/p-1
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D3R
n/an/an/a 2.12E+4n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8046
PNG
((4-Fluorophenyl)-[4-(2,4-dimethylthiazol-5-yl)pyri...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2ccc(F)cc2)n1
Show InChI InChI=1S/C15H13FN4S/c1-9-14(21-10(2)18-9)13-7-8-17-15(20-13)19-12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,17,19,20)
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D3R
n/an/an/a 1.43E+3n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225316
PNG
(CS241)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/b13-9-
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D3R
n/an/an/a 287n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91787
PNG
(CS33)
Show SMILES Brc1ccc(cc1)S(=O)(=O)NCCSc1ccccn1
Show InChI InChI=1S/C13H13BrN2O2S2/c14-11-4-6-12(7-5-11)20(17,18)16-9-10-19-13-3-1-2-8-15-13/h1-8,16H,9-10H2
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91791
PNG
(CS38)
Show SMILES COC(=O)c1ccccc1NC(=O)CSc1nnc(n1C)C12C[C@H]3C[C@H](C[C@H](C3)C1)C2
Show InChI InChI=1S/C23H28N4O3S/c1-27-21(23-10-14-7-15(11-23)9-16(8-14)12-23)25-26-22(27)31-13-19(28)24-18-6-4-3-5-17(18)20(29)30-2/h3-6,14-16H,7-13H2,1-2H3,(H,24,28)/t14-,15+,16-,23?
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91795
PNG
(CS47)
Show SMILES COc1cc(OC)c(NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1Cl
Show InChI InChI=1S/C19H19ClN4O3S/c1-24-18(12-7-5-4-6-8-12)22-23-19(24)28-11-17(25)21-14-9-13(20)15(26-2)10-16(14)27-3/h4-10H,11H2,1-3H3,(H,21,25)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91812
PNG
(CS76)
Show SMILES CN1CCN(CC1)C(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C20H25N3O3S/c1-21-12-14-22(15-13-21)20(24)18-10-6-7-11-19(18)23(27(2,25)26)16-17-8-4-3-5-9-17/h3-11H,12-16H2,1-2H3
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91814
PNG
(CS78)
Show SMILES COc1ccc(cc1)-c1nnc(SCC(=O)Nc2c(F)cc(F)cc2Br)n1C
Show InChI InChI=1S/C18H15BrF2N4O2S/c1-25-17(10-3-5-12(27-2)6-4-10)23-24-18(25)28-9-15(26)22-16-13(19)7-11(20)8-14(16)21/h3-8H,9H2,1-2H3,(H,22,26)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91816
PNG
(CS81)
Show SMILES COc1cccc(c1)-n1nnnc1SCC(=O)Nc1c(C)cc(C)cc1C
Show InChI InChI=1S/C19H21N5O2S/c1-12-8-13(2)18(14(3)9-12)20-17(25)11-27-19-21-22-23-24(19)15-6-5-7-16(10-15)26-4/h5-10H,11H2,1-4H3,(H,20,25)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91822
PNG
(CS96)
Show SMILES COc1cc(OC)c(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1Cl
Show InChI InChI=1S/C18H18ClN5O3S/c1-24-17(11-4-6-20-7-5-11)22-23-18(24)28-10-16(25)21-13-8-12(19)14(26-2)9-15(13)27-3/h4-9H,10H2,1-3H3,(H,21,25)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91742
PNG
(CS130)
Show SMILES CN(CC(=O)Nc1ccccc1C(=O)N1CCCC1)CS(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C21H24BrN3O4S/c1-24(15-30(28,29)17-10-8-16(22)9-11-17)14-20(26)23-19-7-3-2-6-18(19)21(27)25-12-4-5-13-25/h2-3,6-11H,4-5,12-15H2,1H3,(H,23,26)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91744
PNG
(CS142)
Show SMILES COc1cc(ccc1NC(=O)CN1CCOCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H17N3O5/c1-20-12-8-10(16(18)19)2-3-11(12)14-13(17)9-15-4-6-21-7-5-15/h2-3,8H,4-7,9H2,1H3,(H,14,17)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91751
PNG
(CS165)
Show SMILES Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cncc(Br)c3)cc2)n1
Show InChI InChI=1S/C17H14BrN5O3S/c1-11-6-7-20-17(21-11)23-27(25,26)15-4-2-14(3-5-15)22-16(24)12-8-13(18)10-19-9-12/h2-10H,1H3,(H,22,24)(H,20,21,23)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91764
PNG
(CS198)
Show SMILES COc1ccccc1NC(=O)CSc1nncn1C
Show InChI InChI=1S/C12H14N4O2S/c1-16-8-13-15-12(16)19-7-11(17)14-9-5-3-4-6-10(9)18-2/h3-6,8H,7H2,1-2H3,(H,14,17)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91765
PNG
(CS200)
Show SMILES [O-][N+](=O)c1ncn(CC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)n1
Show InChI InChI=1S/C14H15ClN6O4/c15-11-7-10(1-2-12(11)19-3-5-25-6-4-19)17-13(22)8-20-9-16-14(18-20)21(23)24/h1-2,7,9H,3-6,8H2,(H,17,22)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91770
PNG
(CS213)
Show SMILES CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1c[nH]c2ccccc12
Show InChI InChI=1S/C21H21N5O2S/c1-3-26-20(15-12-22-16-9-5-4-8-14(15)16)24-25-21(26)29-13-19(27)23-17-10-6-7-11-18(17)28-2/h4-12,22H,3,13H2,1-2H3,(H,23,27)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91775
PNG
(CS234)
Show SMILES Fc1ccc(NC(=O)CSc2nnc(o2)-c2ccncc2)cc1
Show InChI InChI=1S/C15H11FN4O2S/c16-11-1-3-12(4-2-11)18-13(21)9-23-15-20-19-14(22-15)10-5-7-17-8-6-10/h1-8H,9H2,(H,18,21)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM7126
PNG
(3-Propylaminopyrazole deriv. 3 | CHEMBL112442 | CS...)
Show SMILES CCCC(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
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D3R
n/an/an/an/an/an/a 2.22E+5n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91736
PNG
(CS11)
Show SMILES O=C(Cc1ccc(OCC[NH+]2CCCC2)cc1)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C20H26N4O2/c25-20(21-19-14-18(22-23-19)16-5-6-16)13-15-3-7-17(8-4-15)26-12-11-24-9-1-2-10-24/h3-4,7-8,14,16H,1-2,5-6,9-13H2,(H2,21,22,23,25)/p+1
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D3R
n/an/an/an/an/an/a 2.81E+5n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91754
PNG
(CS17)
Show SMILES Cc1nc(NCC=C)sc1-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C17H16N6O2S/c1-3-8-19-17-20-11(2)15(26-17)14-7-9-18-16(22-14)21-12-5-4-6-13(10-12)23(24)25/h3-7,9-10H,1,8H2,2H3,(H,19,20)(H,18,21,22)
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D3R
n/an/an/an/an/an/a 1.22E+5n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225310
PNG
(CS1)
Show SMILES Cc1cc(NC(=O)c2ccc(Br)cc2)n[nH]1
Show InChI InChI=1S/C11H10BrN3O/c1-7-6-10(15-14-7)13-11(16)8-2-4-9(12)5-3-8/h2-6H,1H3,(H2,13,14,15,16)
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D3R
n/an/an/an/an/a 1.09n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8043
PNG
((4-chlorophenyl)-[4-(2,4-dimethylthiazol-5-yl)pyri...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C15H13ClN4S/c1-9-14(21-10(2)18-9)13-7-8-17-15(20-13)19-12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,17,19,20)
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D3R
n/an/an/an/an/a 0.0394n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91749
PNG
(CS16)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)
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D3R
n/an/an/an/an/a 0.0169n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225324
PNG
(CS261)
Show SMILES NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(=O)NCCc2c[nH]cn2)cc1
Show InChI InChI=1S/C20H19N7O4S/c21-32(30,31)15-4-2-13(3-5-15)26-27-18-16-9-12(1-6-17(16)25-20(18)29)19(28)23-8-7-14-10-22-11-24-14/h1-6,9-11,26H,7-8H2,(H,22,24)(H,23,28)(H2,21,30,31)(H,25,27,29)
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D3R
n/an/an/an/an/a 0.0100n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225315
PNG
(CS10)
Show SMILES O=C(Cc1ccc(cc1)-c1cccs1)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C18H17N3OS/c22-18(19-17-11-15(20-21-17)13-7-8-13)10-12-3-5-14(6-4-12)16-2-1-9-23-16/h1-6,9,11,13H,7-8,10H2,(H2,19,20,21,22)
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D3R
n/an/an/a 910n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8065
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 36 | 3...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)C#N)n1
Show InChI InChI=1S/C16H13N5S/c1-10-15(22-11(2)19-10)14-6-7-18-16(21-14)20-13-5-3-4-12(8-13)9-17/h3-8H,1-2H3,(H,18,20,21)
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D3R
n/an/an/a 557n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8068
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 39 | 2...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(C)nc2C)cc1Cl
Show InChI InChI=1S/C17H18ClN5S/c1-10-16(24-11(2)20-10)14-7-8-19-17(22-14)21-12-5-6-15(23(3)4)13(18)9-12/h5-9H,1-4H3,(H,19,21,22)
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D3R
n/an/an/a 777n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225321
PNG
(CS247)
Show SMILES COc1cccc(OC)c1CNC(=O)c1ccc2NC(=O)\C(=N/Nc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C24H23N5O6S/c1-34-20-4-3-5-21(35-2)18(20)13-26-23(30)14-6-11-19-17(12-14)22(24(31)27-19)29-28-15-7-9-16(10-8-15)36(25,32)33/h3-12,28H,13H2,1-2H3,(H,26,30)(H2,25,32,33)(H,27,29,31)
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D3R
n/an/an/a 22.6n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225326
PNG
(CS55)
Show SMILES CCOc1ccc(cc1Cc1c(O)nc(N)nc1O)C(C)=O
Show InChI InChI=1S/C15H17N3O4/c1-3-22-12-5-4-9(8(2)19)6-10(12)7-11-13(20)17-15(16)18-14(11)21/h4-6H,3,7H2,1-2H3,(H4,16,17,18,20,21)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91817
PNG
(CS82)
Show SMILES COc1ccccc1NC(=O)CSc1nnc(-c2ccc(cc2)[N+]([O-])=O)n1-c1ccccc1
Show InChI InChI=1S/C23H19N5O4S/c1-32-20-10-6-5-9-19(20)24-21(29)15-33-23-26-25-22(27(23)17-7-3-2-4-8-17)16-11-13-18(14-12-16)28(30)31/h2-14H,15H2,1H3,(H,24,29)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91819
PNG
(CS92)
Show SMILES COC(=O)c1ccccc1Oc1nc(NC(C)C)nc(NC(C)C)n1
Show InChI InChI=1S/C17H23N5O3/c1-10(2)18-15-20-16(19-11(3)4)22-17(21-15)25-13-9-7-6-8-12(13)14(23)24-5/h6-11H,1-5H3,(H2,18,19,20,21,22)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91732
PNG
(CS102)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1nn(CC(=O)NCC2CCCO2)c(=O)c2ccccc12
Show InChI InChI=1S/C21H20N4O5/c26-19(22-12-16-7-4-10-30-16)13-24-21(27)18-9-2-1-8-17(18)20(23-24)14-5-3-6-15(11-14)25(28)29/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,22,26)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8556
PNG
(3-({[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfany...)
Show SMILES OC(=O)c1cccc(CSc2nnc(o2)-c2ccncc2)c1
Show InChI InChI=1S/C15H11N3O3S/c19-14(20)12-3-1-2-10(8-12)9-22-15-18-17-13(21-15)11-4-6-16-7-5-11/h1-8H,9H2,(H,19,20)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91753
PNG
(CS169)
Show SMILES CCc1ccccc1NC(=O)CSc1nnc(-c2cccc(OC)c2)n1C
Show InChI InChI=1S/C20H22N4O2S/c1-4-14-8-5-6-11-17(14)21-18(25)13-27-20-23-22-19(24(20)2)15-9-7-10-16(12-15)26-3/h5-12H,4,13H2,1-3H3,(H,21,25)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91755
PNG
(CS173)
Show SMILES CN(CC(=O)N1CCN(C)CC1)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C18H23N3O3S/c1-19-9-11-21(12-10-19)18(22)14-20(2)25(23,24)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13H,9-12,14H2,1-2H3
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91766
PNG
(CS202)
Show SMILES COc1cc(NC(=O)CSc2nncn2C)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O4S/c1-18-8-15-17-14(18)23-7-12(19)16-9-5-10(20-2)13(22-4)11(6-9)21-3/h5-6,8H,7H2,1-4H3,(H,16,19)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225328
PNG
(CS204)
Show SMILES Cc1nonc1OCCNc1cc(ccc1[N+]([O-])=O)N1CCOCC1
Show InChI InChI=1S/C15H19N5O5/c1-11-15(18-25-17-11)24-7-4-16-13-10-12(2-3-14(13)20(21)22)19-5-8-23-9-6-19/h2-3,10,16H,4-9H2,1H3
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91769
PNG
(CS209)
Show SMILES [O-][N+](=O)c1ccccc1CC(=O)Nc1ccccc1C(=O)N1CCOCC1
Show InChI InChI=1S/C19H19N3O5/c23-18(13-14-5-1-4-8-17(14)22(25)26)20-16-7-3-2-6-15(16)19(24)21-9-11-27-12-10-21/h1-8H,9-13H2,(H,20,23)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91771
PNG
(CS222)
Show SMILES COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1
Show InChI InChI=1S/C23H19ClN4O2S/c1-30-20-14-8-7-13-19(20)25-21(29)15-31-23-27-26-22(17-11-5-6-12-18(17)24)28(23)16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H,25,29)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91774
PNG
(CS232)
Show SMILES Cc1cccc(NS(=O)(=O)c2cc(ccc2Cl)C(=O)Nc2ccccc2C(=O)N2CCOCC2)c1
Show InChI InChI=1S/C25H24ClN3O5S/c1-17-5-4-6-19(15-17)28-35(32,33)23-16-18(9-10-21(23)26)24(30)27-22-8-3-2-7-20(22)25(31)29-11-13-34-14-12-29/h2-10,15-16,28H,11-14H2,1H3,(H,27,30)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91761
PNG
(CS19)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(C)nc2C)cc1[N+]([O-])=O
Show InChI InChI=1S/C17H18N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9H,1-4H3,(H,18,20,21)
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D3R
n/an/an/an/an/an/a 1.75E+5n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225317
PNG
(CS242)
Show SMILES NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc4[nH]nnc4c23)cc1
Show InChI InChI=1S/C14H11N7O3S/c15-25(23,24)8-3-1-7(2-4-8)17-19-13-11-9(16-14(13)22)5-6-10-12(11)20-21-18-10/h1-6,17H,(H2,15,23,24)(H,16,19,22)(H,18,20,21)
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D3R
n/an/an/an/an/an/a 3.21E+4n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225324
PNG
(CS261)
Show SMILES NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(=O)NCCc2c[nH]cn2)cc1
Show InChI InChI=1S/C20H19N7O4S/c21-32(30,31)15-4-2-13(3-5-15)26-27-18-16-9-12(1-6-17(16)25-20(18)29)19(28)23-8-7-14-10-22-11-24-14/h1-6,9-11,26H,7-8H2,(H,22,24)(H,23,28)(H2,21,30,31)(H,25,27,29)
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D3R
n/an/an/an/an/an/a 3.97E+4n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225312
PNG
(CS4)
Show SMILES [O-]C(=O)c1ccc(cc1)C(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C14H13N3O3/c18-13(9-3-5-10(6-4-9)14(19)20)15-12-7-11(16-17-12)8-1-2-8/h3-8H,1-2H2,(H,19,20)(H2,15,16,17,18)/p-1
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D3R
n/an/an/an/an/a 1.29n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91754
PNG
(CS17)
Show SMILES Cc1nc(NCC=C)sc1-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C17H16N6O2S/c1-3-8-19-17-20-11(2)15(26-17)14-7-9-18-16(22-14)21-12-5-4-6-13(10-12)23(24)25/h3-7,9-10H,1,8H2,2H3,(H,19,20)(H,18,21,22)
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D3R
n/an/an/an/an/a 0.00340n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225320
PNG
(CS246)
Show SMILES CC(=O)N=S([O-])(=O)c1ccc(N\C=C2/C(=O)Nc3ccc4ncsc4c23)cc1
Show InChI InChI=1S/C18H14N4O4S2/c1-10(23)22-28(25,26)12-4-2-11(3-5-12)19-8-13-16-14(21-18(13)24)6-7-15-17(16)27-9-20-15/h2-9,19H,1H3,(H,21,24)(H,22,23,25,26)/p-1/b13-8-
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D3R
n/an/an/an/an/a 0.0592n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM7126
PNG
(3-Propylaminopyrazole deriv. 3 | CHEMBL112442 | CS...)
Show SMILES CCCC(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
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D3R
n/an/an/a 1.84E+3n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91761
PNG
(CS19)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(C)nc2C)cc1[N+]([O-])=O
Show InChI InChI=1S/C17H18N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9H,1-4H3,(H,18,20,21)
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D3R
n/an/an/a 229n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225319
PNG
(CS245)
Show SMILES O=C1Nc2ccc3ncsc3c2\C1=C\Nc1ccc2CS(=O)(=O)Cc2c1
Show InChI InChI=1S/C18H13N3O3S2/c22-18-13(16-14(21-18)3-4-15-17(16)25-9-20-15)6-19-12-2-1-10-7-26(23,24)8-11(10)5-12/h1-6,9,19H,7-8H2,(H,21,22)/b13-6-
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D3R
n/an/an/a 229n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225320
PNG
(CS246)
Show SMILES CC(=O)N=S([O-])(=O)c1ccc(N\C=C2/C(=O)Nc3ccc4ncsc4c23)cc1
Show InChI InChI=1S/C18H14N4O4S2/c1-10(23)22-28(25,26)12-4-2-11(3-5-12)19-8-13-16-14(21-18(13)24)6-7-15-17(16)27-9-20-15/h2-9,19H,1H3,(H,21,24)(H,22,23,25,26)/p-1/b13-8-
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D3R
n/an/an/a 526n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225324
PNG
(CS261)
Show SMILES NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(=O)NCCc2c[nH]cn2)cc1
Show InChI InChI=1S/C20H19N7O4S/c21-32(30,31)15-4-2-13(3-5-15)26-27-18-16-9-12(1-6-17(16)25-20(18)29)19(28)23-8-7-14-10-22-11-24-14/h1-6,9-11,26H,7-8H2,(H,22,24)(H,23,28)(H2,21,30,31)(H,25,27,29)
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D3R
n/an/an/a 251n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225325
PNG
(CS262)
Show SMILES CC(C)COC(=O)c1ccc2NC(=O)\C(=N/Nc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C19H20N4O5S/c1-11(2)10-28-19(25)12-3-8-16-15(9-12)17(18(24)21-16)23-22-13-4-6-14(7-5-13)29(20,26)27/h3-9,11,22H,10H2,1-2H3,(H2,20,26,27)(H,21,23,24)
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D3R
n/an/an/a 47.3n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91789
PNG
(CS36)
Show SMILES COc1ccc(OCC(=O)Nc2cc(ccc2C)-c2nn3c(C)nnc3s2)cc1
Show InChI InChI=1S/C20H19N5O3S/c1-12-4-5-14(19-24-25-13(2)22-23-20(25)29-19)10-17(12)21-18(26)11-28-16-8-6-15(27-3)7-9-16/h4-10H,11H2,1-3H3,(H,21,26)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91790
PNG
(CS37)
Show SMILES COc1ccc(NC(=O)CCSc2nnc3scc(-c4ccc(C)cc4)n23)cc1
Show InChI InChI=1S/C21H20N4O2S2/c1-14-3-5-15(6-4-14)18-13-29-21-24-23-20(25(18)21)28-12-11-19(26)22-16-7-9-17(27-2)10-8-16/h3-10,13H,11-12H2,1-2H3,(H,22,26)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91793
PNG
(CS41)
Show SMILES COc1ccc(NC(=O)CSc2nnc([nH]2)-c2ccncc2)cc1
Show InChI InChI=1S/C16H15N5O2S/c1-23-13-4-2-12(3-5-13)18-14(22)10-24-16-19-15(20-21-16)11-6-8-17-9-7-11/h2-9H,10H2,1H3,(H,18,22)(H,19,20,21)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91805
PNG
(CS68)
Show SMILES Cc1c(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
Show InChI InChI=1S/C22H24N4O4S/c1-16-20(22(28)26(24(16)2)17-10-5-3-6-11-17)23-21(27)19-14-9-15-25(19)31(29,30)18-12-7-4-8-13-18/h3-8,10-13,19H,9,14-15H2,1-2H3,(H,23,27)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91734
PNG
(CS105)
Show SMILES Cc1cc(C)c(cc1C)S(=O)(=O)NCc1ccccn1
Show InChI InChI=1S/C15H18N2O2S/c1-11-8-13(3)15(9-12(11)2)20(18,19)17-10-14-6-4-5-7-16-14/h4-9,17H,10H2,1-3H3
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91794
PNG
(CS46)
Show SMILES [O-][N+](=O)c1ccccc1OCC(=O)Nc1ccccc1N1CCOCC1
Show InChI InChI=1S/C18H19N3O5/c22-18(13-26-17-8-4-3-7-16(17)21(23)24)19-14-5-1-2-6-15(14)20-9-11-25-12-10-20/h1-8H,9-13H2,(H,19,22)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91758
PNG
(CS184)
Show SMILES COc1ccccc1CNC(=O)CSc1nnnn1-c1c(C)cccc1C
Show InChI InChI=1S/C19H21N5O2S/c1-13-7-6-8-14(2)18(13)24-19(21-22-23-24)27-12-17(25)20-11-15-9-4-5-10-16(15)26-3/h4-10H,11-12H2,1-3H3,(H,20,25)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225311
PNG
(CS3)
Show SMILES NC(=O)c1ccc(cc1)C(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C14H14N4O2/c15-13(19)9-3-5-10(6-4-9)14(20)16-12-7-11(17-18-12)8-1-2-8/h3-8H,1-2H2,(H2,15,19)(H2,16,17,18,20)
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D3R
n/an/an/an/an/an/a 3.35E+5n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225312
PNG
(CS4)
Show SMILES [O-]C(=O)c1ccc(cc1)C(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C14H13N3O3/c18-13(9-3-5-10(6-4-9)14(19)20)15-12-7-11(16-17-12)8-1-2-8/h3-8H,1-2H2,(H,19,20)(H2,15,16,17,18)/p-1
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D3R
n/an/an/an/an/an/a 7.19E+4n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225315
PNG
(CS10)
Show SMILES O=C(Cc1ccc(cc1)-c1cccs1)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C18H17N3OS/c22-18(19-17-11-15(20-21-17)13-7-8-13)10-12-3-5-14(6-4-12)16-2-1-9-23-16/h1-6,9,11,13H,7-8,10H2,(H2,19,20,21,22)
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D3R
n/an/an/an/an/an/a 7.97E+4n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225314
PNG
(CS9)
Show SMILES FC(F)(F)Oc1ccc(CC(=O)Nc2cc([nH]n2)C2CC2)cc1
Show InChI InChI=1S/C15H14F3N3O2/c16-15(17,18)23-11-5-1-9(2-6-11)7-14(22)19-13-8-12(20-21-13)10-3-4-10/h1-2,5-6,8,10H,3-4,7H2,(H2,19,20,21,22)
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D3R
n/an/an/an/an/a 0.258n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8069
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 40 | 4...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(N)nc2C)cc1
Show InChI InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
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D3R
n/an/an/an/an/a 0.0823n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225317
PNG
(CS242)
Show SMILES NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc4[nH]nnc4c23)cc1
Show InChI InChI=1S/C14H11N7O3S/c15-25(23,24)8-3-1-7(2-4-8)17-19-13-11-9(16-14(13)22)5-6-10-12(11)20-21-18-10/h1-6,17H,(H2,15,23,24)(H,16,19,22)(H,18,20,21)
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D3R
n/an/an/an/an/a 0.0173n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225323
PNG
(CS260)
Show SMILES NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(O)=O)cc1
Show InChI InChI=1S/C15H12N4O5S/c16-25(23,24)10-4-2-9(3-5-10)18-19-13-11-7-8(15(21)22)1-6-12(11)17-14(13)20/h1-7,18H,(H,21,22)(H2,16,23,24)(H,17,19,20)
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D3R
n/an/an/an/an/a 0.0133n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91736
PNG
(CS11)
Show SMILES O=C(Cc1ccc(OCC[NH+]2CCCC2)cc1)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C20H26N4O2/c25-20(21-19-14-18(22-23-19)16-5-6-16)13-15-3-7-17(8-4-15)26-12-11-24-9-1-2-10-24/h3-4,7-8,14,16H,1-2,5-6,9-13H2,(H2,21,22,23,25)/p+1
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D3R
n/an/an/a 280n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8043
PNG
((4-chlorophenyl)-[4-(2,4-dimethylthiazol-5-yl)pyri...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C15H13ClN4S/c1-9-14(21-10(2)18-9)13-7-8-17-15(20-13)19-12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,17,19,20)
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D3R
n/an/an/a 965n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91784
PNG
(CS27)
Show SMILES COc1cccc(NC(=O)CSc2nnnn2C)c1
Show InChI InChI=1S/C11H13N5O2S/c1-16-11(13-14-15-16)19-7-10(17)12-8-4-3-5-9(6-8)18-2/h3-6H,7H2,1-2H3,(H,12,17)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91786
PNG
(CS32)
Show SMILES COc1ccc(CC(NC(C)=O)c2ccc3cccnc3c2O)cc1OC
Show InChI InChI=1S/C21H22N2O4/c1-13(24)23-17(11-14-6-9-18(26-2)19(12-14)27-3)16-8-7-15-5-4-10-22-20(15)21(16)25/h4-10,12,17,25H,11H2,1-3H3,(H,23,24)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91796
PNG
(CS49)
Show SMILES CCOc1ccc2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)sc2c1
Show InChI InChI=1S/C22H22N4O3S2/c1-4-29-16-10-11-17-18(12-16)31-22(23-17)30-13-19(27)24-20-14(2)25(3)26(21(20)28)15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3,(H,24,27)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91799
PNG
(CS58)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1nnc(SCC(=O)N2CCOCC2)n1-c1ccccc1
Show InChI InChI=1S/C20H19N5O4S/c26-18(23-10-12-29-13-11-23)14-30-20-22-21-19(24(20)16-4-2-1-3-5-16)15-6-8-17(9-7-15)25(27)28/h1-9H,10-14H2
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91804
PNG
(CS67)
Show SMILES COc1ccc(cc1)C(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1-c1ccccc1
Show InChI InChI=1S/C25H23N3O4S/c1-30-20-12-9-17(10-13-20)21(29)16-33-25-27-26-24(28(25)19-7-5-4-6-8-19)18-11-14-22(31-2)23(15-18)32-3/h4-15H,16H2,1-3H3
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91806
PNG
(CS69)
Show SMILES NC(=O)c1ccc(NCCCN2CCOCC2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H20N4O4/c15-14(19)11-2-3-12(13(10-11)18(20)21)16-4-1-5-17-6-8-22-9-7-17/h2-3,10,16H,1,4-9H2,(H2,15,19)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91811
PNG
(CS74)
Show SMILES CS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)cc1
Show InChI InChI=1S/C23H19FN4O3S2/c1-33(30,31)18-13-11-16(12-14-18)25-21(29)15-32-23-27-26-22(19-9-5-6-10-20(19)24)28(23)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,25,29)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91823
PNG
(CS98)
Show SMILES COc1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C
Show InChI InChI=1S/C18H17FN4O2S/c1-23-17(12-7-9-13(19)10-8-12)21-22-18(23)26-11-16(24)20-14-5-3-4-6-15(14)25-2/h3-10H,11H2,1-2H3,(H,20,24)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91740
PNG
(CS116)
Show SMILES Clc1ccc(c(Cl)c1Cl)S(=O)(=O)NCc1ccccn1
Show InChI InChI=1S/C12H9Cl3N2O2S/c13-9-4-5-10(12(15)11(9)14)20(18,19)17-7-8-3-1-2-6-16-8/h1-6,17H,7H2
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91785
PNG
(CS31)
Show SMILES CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)s1
Show InChI InChI=1S/C17H15FN4O3S2/c1-2-15-20-21-17(26-15)22-27(24,25)14-9-7-13(8-10-14)19-16(23)11-3-5-12(18)6-4-11/h3-10H,2H2,1H3,(H,19,23)(H,21,22)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91743
PNG
(CS140)
Show SMILES CC(Sc1nc2ccccc2[nH]1)C(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H16N4O3S2/c1-10(24-16-19-13-4-2-3-5-14(13)20-16)15(21)18-11-6-8-12(9-7-11)25(17,22)23/h2-10H,1H3,(H,18,21)(H,19,20)(H2,17,22,23)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225327
PNG
(CS148)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1noc(CCCN2C(=O)c3ccccc3C2=O)n1
Show InChI InChI=1S/C19H14N4O5/c24-18-14-7-1-2-8-15(14)19(25)22(18)10-4-9-16-20-17(21-28-16)12-5-3-6-13(11-12)23(26)27/h1-3,5-8,11H,4,9-10H2
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91746
PNG
(CS150)
Show SMILES Cc1c(NS(=O)(=O)c2cccc3nonc23)c(=O)n(-c2ccccc2)n1C
Show InChI InChI=1S/C17H15N5O4S/c1-11-15(17(23)22(21(11)2)12-7-4-3-5-8-12)20-27(24,25)14-10-6-9-13-16(14)19-26-18-13/h3-10,20H,1-2H3
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91748
PNG
(CS154)
Show SMILES [O-][N+](=O)c1ccn(CC(=O)N2CCCc3ccccc23)n1
Show InChI InChI=1S/C14H14N4O3/c19-14(10-16-9-7-13(15-16)18(20)21)17-8-3-5-11-4-1-2-6-12(11)17/h1-2,4,6-7,9H,3,5,8,10H2
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91752
PNG
(CS166)
Show SMILES OC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)c1
Show InChI InChI=1S/C23H18N4O4S/c28-19-12-5-4-11-18(19)21-25-26-23(27(21)17-9-2-1-3-10-17)32-14-20(29)24-16-8-6-7-15(13-16)22(30)31/h1-13,28H,14H2,(H,24,29)(H,30,31)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91762
PNG
(CS196)
Show SMILES CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C25H26N6O3/c1-2-33-23(32)19-16-26-24(29-25-28-20-10-6-7-11-22(20)34-25)27-21(19)17-30-12-14-31(15-13-30)18-8-4-3-5-9-18/h3-11,16H,2,12-15,17H2,1H3,(H,26,27,28,29)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91768
PNG
(CS208)
Show SMILES O=C(CC1OCCN(Cc2ccccc2)C1=O)Nc1ccc2OCCOc2c1
Show InChI InChI=1S/C21H22N2O5/c24-20(22-16-6-7-17-18(12-16)28-11-10-27-17)13-19-21(25)23(8-9-26-19)14-15-4-2-1-3-5-15/h1-7,12,19H,8-11,13-14H2,(H,22,24)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8065
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 36 | 3...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)C#N)n1
Show InChI InChI=1S/C16H13N5S/c1-10-15(22-11(2)19-10)14-6-7-18-16(21-14)20-13-5-3-4-12(8-13)9-17/h3-8H,1-2H3,(H,18,20,21)
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D3R
n/an/an/an/an/a 0.0367n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8068
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 39 | 2...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(C)nc2C)cc1Cl
Show InChI InChI=1S/C17H18ClN5S/c1-10-16(24-11(2)20-10)14-7-8-19-17(22-14)21-12-5-6-15(23(3)4)13(18)9-12/h5-9H,1-4H3,(H,19,21,22)
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D3R
n/an/an/an/an/a 0.0562n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225318
PNG
(CS244)
Show SMILES COc1cccc(OC)c1NS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccc4ncsc4c23)cc1
Show InChI InChI=1S/C24H20N4O5S2/c1-32-19-4-3-5-20(33-2)22(19)28-35(30,31)15-8-6-14(7-9-15)25-12-16-21-17(27-24(16)29)10-11-18-23(21)34-13-26-18/h3-13,25,28H,1-2H3,(H,27,29)/b16-12-
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D3R
n/an/an/an/an/a 0.0128n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225321
PNG
(CS247)
Show SMILES COc1cccc(OC)c1CNC(=O)c1ccc2NC(=O)\C(=N/Nc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C24H23N5O6S/c1-34-20-4-3-5-21(35-2)18(20)13-26-23(30)14-6-11-19-17(12-14)22(24(31)27-19)29-28-15-7-9-16(10-8-15)36(25,32)33/h3-12,28H,13H2,1-2H3,(H,26,30)(H2,25,32,33)(H,27,29,31)
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D3R
n/an/an/an/an/a 0.00230n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225322
PNG
(CS248)
Show SMILES C[NH+](C)CCNS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C19H22N4O3S/c1-23(2)12-11-21-27(25,26)15-9-7-14(8-10-15)20-13-17-16-5-3-4-6-18(16)22-19(17)24/h3-10,13,20-21H,11-12H2,1-2H3,(H,22,24)/p+1/b17-13-
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D3R
n/an/an/an/an/a 0.0797n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91754
PNG
(CS17)
Show SMILES Cc1nc(NCC=C)sc1-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C17H16N6O2S/c1-3-8-19-17-20-11(2)15(26-17)14-7-9-18-16(22-14)21-12-5-4-6-13(10-12)23(24)25/h3-7,9-10H,1,8H2,2H3,(H,19,20)(H,18,21,22)
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D3R
n/an/an/a 53.9n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91810
PNG
(CS73)
Show SMILES COc1ccc(cc1)-n1c(SCC(N)=O)nnc1-c1cccs1
Show InChI InChI=1S/C15H14N4O2S2/c1-21-11-6-4-10(5-7-11)19-14(12-3-2-8-22-12)17-18-15(19)23-9-13(16)20/h2-8H,9H2,1H3,(H2,16,20)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91733
PNG
(CS104)
Show SMILES Clc1cc(Cl)c(cc1Cl)S(=O)(=O)NCc1ccccn1
Show InChI InChI=1S/C12H9Cl3N2O2S/c13-9-5-11(15)12(6-10(9)14)20(18,19)17-7-8-3-1-2-4-16-8/h1-6,17H,7H2
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91735
PNG
(CS109)
Show SMILES COc1cc(OC)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1Cl
Show InChI InChI=1S/C23H20ClN5O3S/c1-31-19-13-20(32-2)18(12-17(19)24)26-21(30)14-33-23-28-27-22(15-8-10-25-11-9-15)29(23)16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,26,30)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91802
PNG
(CS65)
Show SMILES CN1CCN(CC1)C(=O)CN(c1cc(ccc1Cl)C(F)(F)F)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H21ClF3N3O3S/c1-25-9-11-26(12-10-25)19(28)14-27(31(29,30)16-5-3-2-4-6-16)18-13-15(20(22,23)24)7-8-17(18)21/h2-8,13H,9-12,14H2,1H3
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91772
PNG
(CS230)
Show SMILES CSc1ccc(cc1)S(=O)(=O)NCc1ccccn1
Show InChI InChI=1S/C13H14N2O2S2/c1-18-12-5-7-13(8-6-12)19(16,17)15-10-11-4-2-3-9-14-11/h2-9,15H,10H2,1H3
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91776
PNG
(CS236)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)Nc3ccc(Cl)c(Cl)c3)c2c1
Show InChI InChI=1S/C18H17Cl2N3O2/c1-25-13-3-5-17-14(9-13)11(10-22-17)6-7-21-18(24)23-12-2-4-15(19)16(20)8-12/h2-5,8-10,22H,6-7H2,1H3,(H2,21,23,24)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225329
PNG
(CS237)
Show SMILES Cc1nc2ncnn2c(O)c1NS(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C12H10BrN5O3S/c1-7-10(11(19)18-12(16-7)14-6-15-18)17-22(20,21)9-4-2-8(13)3-5-9/h2-6,17,19H,1H3
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8043
PNG
((4-chlorophenyl)-[4-(2,4-dimethylthiazol-5-yl)pyri...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C15H13ClN4S/c1-9-14(21-10(2)18-9)13-7-8-17-15(20-13)19-12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,17,19,20)
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D3R
n/an/an/an/an/an/a 6.95E+4n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8069
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 40 | 4...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(N)nc2C)cc1
Show InChI InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
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D3R
n/an/an/an/an/an/a 1.00E+5n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8068
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 39 | 2...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(C)nc2C)cc1Cl
Show InChI InChI=1S/C17H18ClN5S/c1-10-16(24-11(2)20-10)14-7-8-19-17(22-14)21-12-5-6-15(23(3)4)13(18)9-12/h5-9H,1-4H3,(H,19,21,22)
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D3R
n/an/an/an/an/an/a 8.59E+4n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225315
PNG
(CS10)
Show SMILES O=C(Cc1ccc(cc1)-c1cccs1)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C18H17N3OS/c22-18(19-17-11-15(20-21-17)13-7-8-13)10-12-3-5-14(6-4-12)16-2-1-9-23-16/h1-6,9,11,13H,7-8,10H2,(H2,19,20,21,22)
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D3R
n/an/an/an/an/a 0.0666n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8046
PNG
((4-Fluorophenyl)-[4-(2,4-dimethylthiazol-5-yl)pyri...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2ccc(F)cc2)n1
Show InChI InChI=1S/C15H13FN4S/c1-9-14(21-10(2)18-9)13-7-8-17-15(20-13)19-12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,17,19,20)
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D3R
n/an/an/an/an/a 0.0770n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225311
PNG
(CS3)
Show SMILES NC(=O)c1ccc(cc1)C(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C14H14N4O2/c15-13(19)9-3-5-10(6-4-9)14(20)16-12-7-11(17-18-12)8-1-2-8/h3-8H,1-2H2,(H2,15,19)(H2,16,17,18,20)
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D3R
n/an/an/a 808n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91749
PNG
(CS16)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)
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D3R
n/an/an/a 77.3n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8069
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 40 | 4...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(N)nc2C)cc1
Show InChI InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
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D3R
n/an/an/a 961n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225323
PNG
(CS260)
Show SMILES NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(O)=O)cc1
Show InChI InChI=1S/C15H12N4O5S/c16-25(23,24)10-4-2-9(3-5-10)18-19-13-11-7-8(15(21)22)1-6-12(11)17-14(13)20/h1-7,18H,(H,21,22)(H2,16,23,24)(H,17,19,20)
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D3R