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PubMed code 12534346

Compile data set for download or QSAR
Found 22 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
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM25116
PNG
(1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]...)
Show SMILES Cc1ccc(cc1)-c1nn(c2ncnc(N)c12)C(C)(C)C
Show InChI InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
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50n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50142887
PNG
(1-(tert-butyl)-3-(4-chlorophenyl)-4-aminopyrazolo[...)
Show SMILES CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
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60n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7262
PNG
(14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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80n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
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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100n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glycogen synthase kinase 3


(Homo sapiens (Human))
BDBM7262
PNG
(14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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110n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
Glycogen synthase kinase 3


(Homo sapiens (Human))
BDBM7393
PNG
(3-[(2Z,3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2...)
Show SMILES O=Nc1c([nH]c2ccccc12)C1C(=O)Nc2ccccc12
Show InChI InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,13,17H,(H,18,20)
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190n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
Glycogen synthase kinase 3


(Homo sapiens (Human))
BDBM7266
PNG
(14-bromo-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)
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230n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(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 |r|
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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250n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A


(RAT)
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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300n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM7393
PNG
(3-[(2Z,3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2...)
Show SMILES O=Nc1c([nH]c2ccccc12)C1C(=O)Nc2ccccc12
Show InChI InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,13,17H,(H,18,20)
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300n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A


(RAT)
BDBM50070942
PNG
((-)-Epigallocatechin gallate | (-)-Epigallocatechi...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
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330n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Sgk1


(Homo sapiens (Human))
BDBM7393
PNG
(3-[(2Z,3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2...)
Show SMILES O=Nc1c([nH]c2ccccc12)C1C(=O)Nc2ccccc12
Show InChI InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,13,17H,(H,18,20)
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380n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM7262
PNG
(14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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470n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM7266
PNG
(14-bromo-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)
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470n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7393
PNG
(3-[(2Z,3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2...)
Show SMILES O=Nc1c([nH]c2ccccc12)C1C(=O)Nc2ccccc12
Show InChI InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,13,17H,(H,18,20)
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590n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7266
PNG
(14-bromo-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)
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670n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM50142887
PNG
(1-(tert-butyl)-3-(4-chlorophenyl)-4-aminopyrazolo[...)
Show SMILES CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
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730n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
Casein kinase I delta


(Rattus norvegicus (rat))
BDBM25116
PNG
(1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]...)
Show SMILES Cc1ccc(cc1)-c1nn(c2ncnc(N)c12)C(C)(C)C
Show InChI InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
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1.06E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
Casein kinase I delta


(Rattus norvegicus (rat))
BDBM50142887
PNG
(1-(tert-butyl)-3-(4-chlorophenyl)-4-aminopyrazolo[...)
Show SMILES CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
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1.29E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A


(RAT)
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 |r|
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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3.10E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
Casein kinase I delta


(Rattus norvegicus (rat))
BDBM50013720
PNG
(1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine | C...)
Show SMILES Nc1ncnc2n(ncc12)-c1ccccc1
Show InChI InChI=1S/C11H9N5/c12-10-9-6-15-16(11(9)14-7-13-10)8-4-2-1-3-5-8/h1-7H,(H2,12,13,14)
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9.90E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
Casein kinase I delta


(Rattus norvegicus (rat))
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 |r|
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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>1.00E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)


Article DOI: 10.1042/BJ20021535
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%