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Compile Data Set for Download or QSAR

Found 324 hits with Last Name = 'vidwans' and Initial = 'a'   
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
Dihydrofolate reductase


(Escherichia coli)		BDBM50066495
PNG
(CHEMBL113816 | N*6*-(3,5-Dimethoxy-benzyl)-N*6*-me...)
Show SMILES COc1cc(CN(C)c2ccc3nc(N)nc(N)c3c2)cc(OC)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-6-13(24-2)9-14(7-11)25-3)12-4-5-16-15(8-12)17(19)22-18(20)21-16/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 2.80n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant Dihydrofolate reductase from Escherichia coli (ecDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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n/an/a 3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 3.90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50066496
PNG
(CHEMBL115804 | N*6*-(2,4-Dimethoxy-benzyl)-N*6*-me...)
Show SMILES COc1ccc(CN(C)c2ccc3nc(N)nc(N)c3c2)c(OC)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-4-6-13(24-2)9-16(11)25-3)12-5-7-15-14(8-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 3.90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 3.90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50066497
PNG
(CHEMBL114354 | N*6*-Methyl-N*6*-(5,6,7,8-tetrahydr...)
Show SMILES CN(Cc1cccc2CCCCc12)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C20H23N5/c1-25(12-14-7-4-6-13-5-2-3-8-16(13)14)15-9-10-18-17(11-15)19(21)24-20(22)23-18/h4,6-7,9-11H,2-3,5,8,12H2,1H3,(H4,21,22,23,24)
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n/an/a 4.10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50066495
PNG
(CHEMBL113816 | N*6*-(3,5-Dimethoxy-benzyl)-N*6*-me...)
Show SMILES COc1cc(CN(C)c2ccc3nc(N)nc(N)c3c2)cc(OC)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-6-13(24-2)9-14(7-11)25-3)12-4-5-16-15(8-12)17(19)22-18(20)21-16/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 4.70n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50066495
PNG
(CHEMBL113816 | N*6*-(3,5-Dimethoxy-benzyl)-N*6*-me...)
Show SMILES COc1cc(CN(C)c2ccc3nc(N)nc(N)c3c2)cc(OC)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-6-13(24-2)9-14(7-11)25-3)12-4-5-16-15(8-12)17(19)22-18(20)21-16/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 4.70n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5763
PNG
(3-(4-Methoxyphenyl)-5-(dimethylaminocarbamoyl)amin...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NN(C)C)c3C(=O)c12
Show InChI InChI=1S/C20H19N5O3/c1-25(2)24-20(27)21-14-6-4-5-13-15(14)19(26)16-17(22-23-18(13)16)11-7-9-12(28-3)10-8-11/h4-10H,1-3H3,(H,22,23)(H2,21,24,27)
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

J Med Chem 45: 5224-32 (2002)


Article DOI: 10.1021/jm020171+
BindingDB Entry DOI: 10.7270/Q23J3B5K
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM6939
PNG
(4-hydroxy-N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H-ind...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4ccc(O)cc4)c3C(=O)c12
Show InChI InChI=1S/C25H19N5O5/c1-35-16-11-7-13(8-12-16)21-20-22(28-27-21)17-3-2-4-18(19(17)23(20)32)26-25(34)30-29-24(33)14-5-9-15(31)10-6-14/h2-12,31H,1H3,(H,27,28)(H,29,33)(H2,26,30,34)
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n/an/a 5n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM6922
PNG
(3,4-dihydroxy-N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4ccc(O)c(O)c4)c3C(=O)c12
Show InChI InChI=1S/C25H19N5O6/c1-36-14-8-5-12(6-9-14)21-20-22(28-27-21)15-3-2-4-16(19(15)23(20)33)26-25(35)30-29-24(34)13-7-10-17(31)18(32)11-13/h2-11,31-32H,1H3,(H,27,28)(H,29,34)(H2,26,30,35)
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n/an/a 5n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50066485
PNG
(CHEMBL117750 | N*6*-Methyl-N*6*-(2,3,4-trimethoxy-...)
Show SMILES COc1ccc(CN(C)c2ccc3nc(N)nc(N)c3c2)c(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-24(10-11-5-8-15(25-2)17(27-4)16(11)26-3)12-6-7-14-13(9-12)18(20)23-19(21)22-14/h5-9H,10H2,1-4H3,(H4,20,21,22,23)
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n/an/a 5.40n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50066485
PNG
(CHEMBL117750 | N*6*-Methyl-N*6*-(2,3,4-trimethoxy-...)
Show SMILES COc1ccc(CN(C)c2ccc3nc(N)nc(N)c3c2)c(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-24(10-11-5-8-15(25-2)17(27-4)16(11)26-3)12-6-7-14-13(9-12)18(20)23-19(21)22-14/h5-9H,10H2,1-4H3,(H4,20,21,22,23)
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n/an/a 5.40n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM50066497
PNG
(CHEMBL114354 | N*6*-Methyl-N*6*-(5,6,7,8-tetrahydr...)
Show SMILES CN(Cc1cccc2CCCCc12)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C20H23N5/c1-25(12-14-7-4-6-13-5-2-3-8-16(13)14)15-9-10-18-17(11-15)19(21)24-20(22)23-18/h4,6-7,9-11H,2-3,5,8,12H2,1H3,(H4,21,22,23,24)
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n/an/a 5.40n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant Dihydrofolate reductase from Escherichia coli (ecDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM6914
PNG
(N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H-indeno[1,2-c]...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)C(C)C)c3C(=O)c12
Show InChI InChI=1S/C22H21N5O4/c1-11(2)21(29)26-27-22(30)23-15-6-4-5-14-16(15)20(28)17-18(24-25-19(14)17)12-7-9-13(31-3)10-8-12/h4-11H,1-3H3,(H,24,25)(H,26,29)(H2,23,27,30)
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n/an/a 6.5n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM6934
PNG
(N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H-indeno[1,2-c]...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4ccccc4)c3C(=O)c12
Show InChI InChI=1S/C25H19N5O4/c1-34-16-12-10-14(11-13-16)21-20-22(28-27-21)17-8-5-9-18(19(17)23(20)31)26-25(33)30-29-24(32)15-6-3-2-4-7-15/h2-13H,1H3,(H,27,28)(H,29,32)(H2,26,30,33)
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n/an/a 7n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM6941
PNG
(3-amino-N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H-inden...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4cccc(N)c4)c3C(=O)c12
Show InChI InChI=1S/C25H20N6O4/c1-35-16-10-8-13(9-11-16)21-20-22(29-28-21)17-6-3-7-18(19(17)23(20)32)27-25(34)31-30-24(33)14-4-2-5-15(26)12-14/h2-12H,26H2,1H3,(H,28,29)(H,30,33)(H2,27,31,34)
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n/an/a 7n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5754
PNG
(2-(4-carbamimidoylpiperazin-1-yl)-N-[3-(4-methoxyp...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)CN4CCN(CC4)C(N)=N)c3C(=O)c12
Show InChI InChI=1S/C24H25N7O3/c1-34-15-7-5-14(6-8-15)21-20-22(29-28-21)16-3-2-4-17(19(16)23(20)33)27-18(32)13-30-9-11-31(12-10-30)24(25)26/h2-8H,9-13H2,1H3,(H3,25,26)(H,27,32)(H,28,29)
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

J Med Chem 45: 5224-32 (2002)


Article DOI: 10.1021/jm020171+
BindingDB Entry DOI: 10.7270/Q23J3B5K
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM6919
PNG
(N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H-indeno[1,2-c]...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4cccc(C)c4)c3C(=O)c12
Show InChI InChI=1S/C26H21N5O4/c1-14-5-3-6-16(13-14)25(33)30-31-26(34)27-19-8-4-7-18-20(19)24(32)21-22(28-29-23(18)21)15-9-11-17(35-2)12-10-15/h3-13H,1-2H3,(H,28,29)(H,30,33)(H2,27,31,34)
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n/an/a 7n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM6920
PNG
(3-amino-4-hydroxy-N-({[3-(4-methoxyphenyl)-4-oxo-2...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4ccc(O)c(N)c4)c3C(=O)c12
Show InChI InChI=1S/C25H20N6O5/c1-36-14-8-5-12(6-9-14)21-20-22(29-28-21)15-3-2-4-17(19(15)23(20)33)27-25(35)31-30-24(34)13-7-10-18(32)16(26)11-13/h2-11,32H,26H2,1H3,(H,28,29)(H,30,34)(H2,27,31,35)
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n/an/a 7n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5755
PNG
(3-(4-Methoxyphenyl)-5-(carbamoyl)aminoindeno[1,2-c...)
Show SMILES COc1ccc(cc1)-c1[nH]nc2-c3cccc(NC(N)=O)c3C(=O)c12
Show InChI InChI=1S/C18H14N4O3/c1-25-10-7-5-9(6-8-10)15-14-16(22-21-15)11-3-2-4-12(20-18(19)24)13(11)17(14)23/h2-8H,1H3,(H,21,22)(H3,19,20,24)
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

J Med Chem 45: 5224-32 (2002)


Article DOI: 10.1021/jm020171+
BindingDB Entry DOI: 10.7270/Q23J3B5K
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM6918
PNG
(3,4,5-trimethoxy-N-({[3-(4-methoxyphenyl)-4-oxo-2H...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4cc(OC)c(OC)c(OC)c4)c3C(=O)c12
Show InChI InChI=1S/C28H25N5O7/c1-37-16-10-8-14(9-11-16)23-22-24(31-30-23)17-6-5-7-18(21(17)25(22)34)29-28(36)33-32-27(35)15-12-19(38-2)26(40-4)20(13-15)39-3/h5-13H,1-4H3,(H,30,31)(H,32,35)(H2,29,33,36)
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n/an/a 7n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 7.20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 7.80n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant Dihydrofolate reductase from Escherichia coli (ecDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM6927
PNG
(acylsemicarbazide deriv. 3o | methoxy-N-({[3-(4-me...)
Show SMILES COC(=O)NNC(=O)Nc1cccc2-c3[nH]nc(c3C(=O)c12)-c1ccc(OC)cc1
Show InChI InChI=1S/C20H17N5O5/c1-29-11-8-6-10(7-9-11)16-15-17(23-22-16)12-4-3-5-13(14(12)18(15)26)21-19(27)24-25-20(28)30-2/h3-9H,1-2H3,(H,22,23)(H,25,28)(H2,21,24,27)
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n/an/a 8n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5753
PNG
(3-(4-Methoxyphenyl)-5-(4-amidopiperizinylacetamido...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)CN4CCN(CC4)C(N)=O)c3C(=O)c12
Show InChI InChI=1S/C24H24N6O4/c1-34-15-7-5-14(6-8-15)21-20-22(28-27-21)16-3-2-4-17(19(16)23(20)32)26-18(31)13-29-9-11-30(12-10-29)24(25)33/h2-8H,9-13H2,1H3,(H2,25,33)(H,26,31)(H,27,28)
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

J Med Chem 45: 5224-32 (2002)


Article DOI: 10.1021/jm020171+
BindingDB Entry DOI: 10.7270/Q23J3B5K
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5751
PNG
(1-({[3-(4-methoxyphenyl)-4-oxo-2H,4H-indeno[1,2-c]...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)CN4CCC(CC4)C(N)=O)c3C(=O)c12
Show InChI InChI=1S/C25H25N5O4/c1-34-16-7-5-14(6-8-16)22-21-23(29-28-22)17-3-2-4-18(20(17)24(21)32)27-19(31)13-30-11-9-15(10-12-30)25(26)33/h2-8,15H,9-13H2,1H3,(H2,26,33)(H,27,31)(H,28,29)
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

J Med Chem 45: 5224-32 (2002)


Article DOI: 10.1021/jm020171+
BindingDB Entry DOI: 10.7270/Q23J3B5K
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM50066485
PNG
(CHEMBL117750 | N*6*-Methyl-N*6*-(2,3,4-trimethoxy-...)
Show SMILES COc1ccc(CN(C)c2ccc3nc(N)nc(N)c3c2)c(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-24(10-11-5-8-15(25-2)17(27-4)16(11)26-3)12-6-7-14-13(9-12)18(20)23-19(21)22-14/h5-9H,10H2,1-4H3,(H4,20,21,22,23)
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n/an/a 8.10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant Dihydrofolate reductase from Escherichia coli (ecDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50066495
PNG
(CHEMBL113816 | N*6*-(3,5-Dimethoxy-benzyl)-N*6*-me...)
Show SMILES COc1cc(CN(C)c2ccc3nc(N)nc(N)c3c2)cc(OC)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-6-13(24-2)9-14(7-11)25-3)12-4-5-16-15(8-12)17(19)22-18(20)21-16/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 8.20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM6935
PNG
(N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H-indeno[1,2-c]...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4ccncc4)c3C(=O)c12
Show InChI InChI=1S/C24H18N6O4/c1-34-15-7-5-13(6-8-15)20-19-21(28-27-20)16-3-2-4-17(18(16)22(19)31)26-24(33)30-29-23(32)14-9-11-25-12-10-14/h2-12H,1H3,(H,27,28)(H,29,32)(H2,26,30,33)
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n/an/a 9n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM6936
PNG
(N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H-indeno[1,2-c]...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4cccnc4)c3C(=O)c12
Show InChI InChI=1S/C24H18N6O4/c1-34-15-9-7-13(8-10-15)20-19-21(28-27-20)16-5-2-6-17(18(16)22(19)31)26-24(33)30-29-23(32)14-4-3-11-25-12-14/h2-12H,1H3,(H,27,28)(H,29,32)(H2,26,30,33)
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n/an/a 9n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM6915
PNG
(3-(4-hydroxyphenyl)-N-({[3-(4-methoxyphenyl)-4-oxo...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)CCc4ccc(O)cc4)c3C(=O)c12
Show InChI InChI=1S/C27H23N5O5/c1-37-18-12-8-16(9-13-18)24-23-25(31-30-24)19-3-2-4-20(22(19)26(23)35)28-27(36)32-29-21(34)14-7-15-5-10-17(33)11-6-15/h2-6,8-13,33H,7,14H2,1H3,(H,29,34)(H,30,31)(H2,28,32,36)
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n/an/a 9n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6930
PNG
(2-hydroxy-N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H-ind...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4ccccc4O)c3C(=O)c12
Show InChI InChI=1S/C25H19N5O5/c1-35-14-11-9-13(10-12-14)21-20-22(28-27-21)16-6-4-7-17(19(16)23(20)32)26-25(34)30-29-24(33)15-5-2-3-8-18(15)31/h2-12,31H,1H3,(H,27,28)(H,29,33)(H2,26,30,34)
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n/an/a 9n/an/an/an/a7.622



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6939
PNG
(4-hydroxy-N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H-ind...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4ccc(O)cc4)c3C(=O)c12
Show InChI InChI=1S/C25H19N5O5/c1-35-16-11-7-13(8-12-16)21-20-22(28-27-21)17-3-2-4-18(19(17)23(20)32)26-25(34)30-29-24(33)14-5-9-15(31)10-6-14/h2-12,31H,1H3,(H,27,28)(H,29,33)(H2,26,30,34)
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n/an/a 9n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM5764
PNG
(3-(4-Methoxyphenyl)-5-(4-methylpiperazinylcarbamoy...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NN4CCN(C)CC4)c3C(=O)c12
Show InChI InChI=1S/C23H24N6O3/c1-28-10-12-29(13-11-28)27-23(31)24-17-5-3-4-16-18(17)22(30)19-20(25-26-21(16)19)14-6-8-15(32-2)9-7-14/h3-9H,10-13H2,1-2H3,(H,25,26)(H2,24,27,31)
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n/an/a 9n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

J Med Chem 45: 5224-32 (2002)


Article DOI: 10.1021/jm020171+
BindingDB Entry DOI: 10.7270/Q23J3B5K
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM6942
PNG
(4-amino-N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H-inden...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4ccc(N)cc4)c3C(=O)c12
Show InChI InChI=1S/C25H20N6O4/c1-35-16-11-7-13(8-12-16)21-20-22(29-28-21)17-3-2-4-18(19(17)23(20)32)27-25(34)31-30-24(33)14-5-9-15(26)10-6-14/h2-12H,26H2,1H3,(H,28,29)(H,30,33)(H2,27,31,34)
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n/an/a 10n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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n/an/a 10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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n/an/a 10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant Dihydrofolate reductase from Escherichia coli (ecDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM6917
PNG
(N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H-indeno[1,2-c]...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4cccc(c4)[N+]([O-])=O)c3C(=O)c12
Show InChI InChI=1S/C25H18N6O6/c1-37-16-10-8-13(9-11-16)21-20-22(28-27-21)17-6-3-7-18(19(17)23(20)32)26-25(34)30-29-24(33)14-4-2-5-15(12-14)31(35)36/h2-12H,1H3,(H,27,28)(H,29,33)(H2,26,30,34)
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n/an/a 10n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6922
PNG
(3,4-dihydroxy-N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4ccc(O)c(O)c4)c3C(=O)c12
Show InChI InChI=1S/C25H19N5O6/c1-36-14-8-5-12(6-9-14)21-20-22(28-27-21)15-3-2-4-16(19(15)23(20)33)26-25(35)30-29-24(34)13-7-10-17(31)18(32)11-13/h2-11,31-32H,1H3,(H,27,28)(H,29,34)(H2,26,30,35)
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n/an/a 10n/an/an/an/a7.622



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6942
PNG
(4-amino-N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H-inden...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4ccc(N)cc4)c3C(=O)c12
Show InChI InChI=1S/C25H20N6O4/c1-35-16-11-7-13(8-12-16)21-20-22(29-28-21)17-3-2-4-18(19(17)23(20)32)27-25(34)31-30-24(33)14-5-9-15(26)10-6-14/h2-12H,26H2,1H3,(H,28,29)(H,30,33)(H2,27,31,34)
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n/an/a 10n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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n/an/a 10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant Dihydrofolate reductase from Escherichia coli (ecDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50066495
PNG
(CHEMBL113816 | N*6*-(3,5-Dimethoxy-benzyl)-N*6*-me...)
Show SMILES COc1cc(CN(C)c2ccc3nc(N)nc(N)c3c2)cc(OC)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-6-13(24-2)9-14(7-11)25-3)12-4-5-16-15(8-12)17(19)22-18(20)21-16/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
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n/an/a 11n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHFR)

J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM6916
PNG
(4-methoxy-N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H-ind...)
Show SMILES COc1ccc(cc1)C(=O)NNC(=O)Nc1cccc2-c3[nH]nc(c3C(=O)c12)-c1ccc(OC)cc1
Show InChI InChI=1S/C26H21N5O5/c1-35-16-10-6-14(7-11-16)22-21-23(29-28-22)18-4-3-5-19(20(18)24(21)32)27-26(34)31-30-25(33)15-8-12-17(36-2)13-9-15/h3-13H,1-2H3,(H,28,29)(H,30,33)(H2,27,31,34)
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n/an/a 11n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5752
PNG
(2-[4-(hydroxymethyl)piperidin-1-yl]-N-[3-(4-methox...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)CN4CCC(CO)CC4)c3C(=O)c12
Show InChI InChI=1S/C25H26N4O4/c1-33-17-7-5-16(6-8-17)23-22-24(28-27-23)18-3-2-4-19(21(18)25(22)32)26-20(31)13-29-11-9-15(14-30)10-12-29/h2-8,15,30H,9-14H2,1H3,(H,26,31)(H,27,28)
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n/an/a 11n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

J Med Chem 45: 5224-32 (2002)


Article DOI: 10.1021/jm020171+
BindingDB Entry DOI: 10.7270/Q23J3B5K
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))		BDBM6937
PNG
(2,4-dihydroxy-N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4ccc(O)cc4O)c3C(=O)c12
Show InChI InChI=1S/C25H19N5O6/c1-36-14-8-5-12(6-9-14)21-20-22(28-27-21)16-3-2-4-17(19(16)23(20)33)26-25(35)30-29-24(34)15-10-7-13(31)11-18(15)32/h2-11,31-32H,1H3,(H,27,28)(H,29,34)(H2,26,30,35)
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n/an/a 12n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5749
PNG
(3-(4-Methoxyphenyl)-5-(4-methylpiperazinylacetamid...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)CN4CCN(C)CC4)c3C(=O)c12
Show InChI InChI=1S/C24H25N5O3/c1-28-10-12-29(13-11-28)14-19(30)25-18-5-3-4-17-20(18)24(31)21-22(26-27-23(17)21)15-6-8-16(32-2)9-7-15/h3-9H,10-14H2,1-2H3,(H,25,30)(H,26,27)
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

J Med Chem 45: 5224-32 (2002)


Article DOI: 10.1021/jm020171+
BindingDB Entry DOI: 10.7270/Q23J3B5K
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5750
PNG
(2-[4-(aminomethyl)piperidin-1-yl]-N-[3-(4-methoxyp...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)CN4CCC(CN)CC4)c3C(=O)c12
Show InChI InChI=1S/C25H27N5O3/c1-33-17-7-5-16(6-8-17)23-22-24(29-28-23)18-3-2-4-19(21(18)25(22)32)27-20(31)14-30-11-9-15(13-26)10-12-30/h2-8,15H,9-14,26H2,1H3,(H,27,31)(H,28,29)
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

J Med Chem 45: 5224-32 (2002)


Article DOI: 10.1021/jm020171+
BindingDB Entry DOI: 10.7270/Q23J3B5K
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5764
PNG
(3-(4-Methoxyphenyl)-5-(4-methylpiperazinylcarbamoy...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NN4CCN(C)CC4)c3C(=O)c12
Show InChI InChI=1S/C23H24N6O3/c1-28-10-12-29(13-11-28)27-23(31)24-17-5-3-4-16-18(17)22(30)19-20(25-26-21(16)19)14-6-8-15(32-2)9-7-14/h3-9H,10-13H2,1-2H3,(H,25,26)(H2,24,27,31)
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

J Med Chem 45: 5224-32 (2002)


Article DOI: 10.1021/jm020171+
BindingDB Entry DOI: 10.7270/Q23J3B5K
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM6935
PNG
(N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H-indeno[1,2-c]...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4ccncc4)c3C(=O)c12
Show InChI InChI=1S/C24H18N6O4/c1-34-15-7-5-13(6-8-15)20-19-21(28-27-20)16-3-2-4-17(18(16)22(19)31)26-24(33)30-29-23(32)14-9-11-25-12-10-14/h2-12H,1H3,(H,27,28)(H,29,32)(H2,26,30,33)
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n/an/a 12n/an/an/an/an/an/a



DuPont Pharmaceuticals Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...

Bioorg Med Chem Lett 14: 5489-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.023
BindingDB Entry DOI: 10.7270/Q2SX6BDV
More data for this
Ligand-Target Pair
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