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Compile Data Set for Download or QSAR

Found 248 hits with Last Name = 'papoulis' 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
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50383265
PNG
(CHEMBL2032368)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nnc2ccc(NC3CCCCC3)nn12
Show InChI InChI=1S/C18H18F3N5/c19-18(20,21)13-8-6-12(7-9-13)17-24-23-16-11-10-15(25-26(16)17)22-14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H,22,25)
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 11n/an/an/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubated for 15 mins prior substrate addition measured after 45 mins by fluo...

J Med Chem 55: 2641-8 (2012)


Article DOI: 10.1021/jm2014698
BindingDB Entry DOI: 10.7270/Q2Q2418B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50383272
PNG
(CHEMBL2032375)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cncc(n1)-c1cccc(C=C2SC(O)=NC2=O)c1 |r,w:19.20,wU:4.7,wD:1.0,c:25,(23.62,-22.34,;23.63,-20.8,;24.96,-20.02,;24.96,-18.48,;23.62,-17.72,;22.29,-18.49,;22.29,-20.02,;23.62,-16.18,;22.28,-15.42,;20.95,-16.2,;19.61,-15.42,;19.61,-13.89,;20.95,-13.12,;22.28,-13.88,;20.95,-11.58,;19.61,-10.81,;19.61,-9.27,;20.94,-8.5,;22.28,-9.26,;23.61,-8.48,;24.94,-9.25,;24.92,-10.78,;26.38,-11.28,;26.84,-12.75,;27.3,-10.05,;26.42,-8.79,;26.91,-7.33,;22.28,-10.81,)|
Show InChI InChI=1S/C20H21N5O2S/c21-14-4-6-15(7-5-14)23-18-11-22-10-16(24-18)13-3-1-2-12(8-13)9-17-19(26)25-20(27)28-17/h1-3,8-11,14-15H,4-7,21H2,(H,23,24)(H,25,26,27)/t14-,15-
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n/an/a 0.470n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubated for 15 mins prior substrate addition measured after 45 mins by fluo...

J Med Chem 55: 2641-8 (2012)


Article DOI: 10.1021/jm2014698
BindingDB Entry DOI: 10.7270/Q2Q2418B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50345259
PNG
(CHEMBL1782530 | cis-7-(4-aminocyclohexylamino)-5-b...)
Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:4.7,1.0,(33.37,-17.22,;34.71,-16.45,;34.71,-14.91,;36.04,-14.15,;37.36,-14.92,;37.38,-16.46,;36.04,-17.22,;38.7,-14.15,;38.69,-12.61,;37.36,-11.84,;37.36,-10.3,;36.03,-9.53,;38.69,-9.53,;40.02,-10.29,;41.49,-9.81,;42.4,-11.05,;41.5,-12.3,;40.03,-11.83,;43.94,-11.04,;44.72,-12.37,;44.7,-9.7,)|
Show InChI InChI=1S/C15H17BrN2O3/c16-9-5-8-6-13(15(19)20)21-14(8)12(7-9)18-11-3-1-10(17)2-4-11/h5-7,10-11,18H,1-4,17H2,(H,19,20)/t10-,11+
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n/an/a 1n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method

Bioorg Med Chem Lett 21: 3050-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZP46GG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50029763
PNG
(5-(3,5-Diethoxy-4-pyrrol-1-yl-benzyl)-pyrimidine-2...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
Show InChI InChI=1S/C19H23N5O2/c1-3-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-4-2)17(15)24-7-5-6-8-24/h5-8,10-12H,3-4,9H2,1-2H3,(H4,20,21,22,23)
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n/an/a 3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat liver Dihydrofolate Reductase

J Med Chem 40: 3694-9 (1997)


Article DOI: 10.1021/jm970399a
BindingDB Entry DOI: 10.7270/Q2NG4PQJ
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



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against rat liver lipophilic Dihydrofolate reductase (DHFR).

J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
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



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against DHFR (Dihydrofolate reductase) from Rat liver

J Med Chem 42: 4853-60 (1999)


BindingDB Entry DOI: 10.7270/Q2S46R5R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))		BDBM50345259
PNG
(CHEMBL1782530 | cis-7-(4-aminocyclohexylamino)-5-b...)
Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:4.7,1.0,(33.37,-17.22,;34.71,-16.45,;34.71,-14.91,;36.04,-14.15,;37.36,-14.92,;37.38,-16.46,;36.04,-17.22,;38.7,-14.15,;38.69,-12.61,;37.36,-11.84,;37.36,-10.3,;36.03,-9.53,;38.69,-9.53,;40.02,-10.29,;41.49,-9.81,;42.4,-11.05,;41.5,-12.3,;40.03,-11.83,;43.94,-11.04,;44.72,-12.37,;44.7,-9.7,)|
Show InChI InChI=1S/C15H17BrN2O3/c16-9-5-8-6-13(15(19)20)21-14(8)12(7-9)18-11-3-1-10(17)2-4-11/h5-7,10-11,18H,1-4,17H2,(H,19,20)/t10-,11+
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n/an/a 4n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method

Bioorg Med Chem Lett 21: 3050-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZP46GG
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



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against toxoplasma gondii (T. gondii) Dihydrofolate reductase

J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50029763
PNG
(5-(3,5-Diethoxy-4-pyrrol-1-yl-benzyl)-pyrimidine-2...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
Show InChI InChI=1S/C19H23N5O2/c1-3-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-4-2)17(15)24-7-5-6-8-24/h5-8,10-12H,3-4,9H2,1-2H3,(H4,20,21,22,23)
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n/an/a 10n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of T. gondii Dihydrofolate Reductase

J Med Chem 40: 3694-9 (1997)


Article DOI: 10.1021/jm970399a
BindingDB Entry DOI: 10.7270/Q2NG4PQJ
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



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against DHFR (Dihydrofolate reductase) from Toxoplasma gondii.

J Med Chem 42: 4853-60 (1999)


BindingDB Entry DOI: 10.7270/Q2S46R5R
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50082920
PNG
(6-Carbazol-9-ylmethyl-pteridine-2,4-diamine | CHEM...)
Show SMILES Nc1nc(N)c2nc(Cn3c4ccccc4c4ccccc34)cnc2n1
Show InChI InChI=1S/C19H15N7/c20-17-16-18(25-19(21)24-17)22-9-11(23-16)10-26-14-7-3-1-5-12(14)13-6-2-4-8-15(13)26/h1-9H,10H2,(H4,20,21,22,24,25)
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n/an/a 12n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against DHFR (Dihydrofolate reductase) from Toxoplasma gondii.

J Med Chem 42: 4853-60 (1999)


BindingDB Entry DOI: 10.7270/Q2S46R5R
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM18506
PNG
(6-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4ccccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)
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n/an/a 12n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against DHFR (Dihydrofolate reductase) from Mycobacterium avium

J Med Chem 42: 4853-60 (1999)


BindingDB Entry DOI: 10.7270/Q2S46R5R
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50074735
PNG
(6-(3-(trifluoromethoxy)benzyl)-5,6,7,8-tetrahydroq...)
Show SMILES Nc1nc(N)c2CC(Cc3cccc(OC(F)(F)F)c3)CCc2n1
Show InChI InChI=1S/C16H17F3N4O/c17-16(18,19)24-11-3-1-2-9(7-11)6-10-4-5-13-12(8-10)14(20)23-15(21)22-13/h1-3,7,10H,4-6,8H2,(H4,20,21,22,23)
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n/an/a 14n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
The ability of the compound to inhibit T. gondii Dihydrofolate reductase was tested

J Med Chem 42: 1007-17 (1999)


Article DOI: 10.1021/jm980572i
BindingDB Entry DOI: 10.7270/Q2513XCR
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50074724
PNG
(6-(2-Methoxy-benzyl)-5,6,7,8-tetrahydro-quinazolin...)
Show SMILES COc1ccccc1CC1CCc2nc(N)nc(N)c2C1
Show InChI InChI=1S/C16H20N4O/c1-21-14-5-3-2-4-11(14)8-10-6-7-13-12(9-10)15(17)20-16(18)19-13/h2-5,10H,6-9H2,1H3,(H4,17,18,19,20)
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n/an/a 14n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
The ability of the compound to inhibit T. gondii Dihydrofolate reductase was tested

J Med Chem 42: 1007-17 (1999)


Article DOI: 10.1021/jm980572i
BindingDB Entry DOI: 10.7270/Q2513XCR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50027970
PNG
(5-(4-Bromo-3,5-dimethoxy-benzyl)-pyrimidine-2,4-di...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
Show InChI InChI=1S/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)
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n/an/a 15n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat liver Dihydrofolate Reductase

J Med Chem 40: 3694-9 (1997)


Article DOI: 10.1021/jm970399a
BindingDB Entry DOI: 10.7270/Q2NG4PQJ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM18224
PNG
(6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...)
Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 15n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
The ability of the compound to inhibit rat liver Dihydrofolate reductase was tested

J Med Chem 42: 1007-17 (1999)


Article DOI: 10.1021/jm980572i
BindingDB Entry DOI: 10.7270/Q2513XCR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM18224
PNG
(6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...)
Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 15n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against rat liver lipophilic Dihydrofolate reductase (DHFR).

J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Mycobacterium avium)		BDBM50082923
PNG
(6-(9H-Acridin-10-ylmethyl)-pteridine-2,4-diamine |...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4Cc4ccccc34)cnc2n1
Show InChI InChI=1S/C20H17N7/c21-18-17-19(26-20(22)25-18)23-10-14(24-17)11-27-15-7-3-1-5-12(15)9-13-6-2-4-8-16(13)27/h1-8,10H,9,11H2,(H4,21,22,23,25,26)
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n/an/a 17n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against DHFR (Dihydrofolate reductase) from Mycobacterium avium

J Med Chem 42: 4853-60 (1999)


BindingDB Entry DOI: 10.7270/Q2S46R5R
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM18224
PNG
(6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...)
Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 17n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against toxoplasma gondii (T. gondii) Dihydrofolate reductase

J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50027970
PNG
(5-(4-Bromo-3,5-dimethoxy-benzyl)-pyrimidine-2,4-di...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
Show InChI InChI=1S/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)
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n/an/a 17n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of T. gondii Dihydrofolate Reductase

J Med Chem 40: 3694-9 (1997)


Article DOI: 10.1021/jm970399a
BindingDB Entry DOI: 10.7270/Q2NG4PQJ
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM18224
PNG
(6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...)
Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 17n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
The ability of the compound to inhibit T. gondii Dihydrofolate reductase was tested

J Med Chem 42: 1007-17 (1999)


Article DOI: 10.1021/jm980572i
BindingDB Entry DOI: 10.7270/Q2513XCR
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50074725
PNG
(6-tert-Butyl-5,6,7,8-tetrahydro-quinazoline-2,4-di...)
Show SMILES CC(C)(C)C1CCc2nc(N)nc(N)c2C1
Show InChI InChI=1S/C12H20N4/c1-12(2,3)7-4-5-9-8(6-7)10(13)16-11(14)15-9/h7H,4-6H2,1-3H3,(H4,13,14,15,16)
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n/an/a 18n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
The ability of the compound to inhibit T. gondii Dihydrofolate reductase was tested

J Med Chem 42: 1007-17 (1999)


Article DOI: 10.1021/jm980572i
BindingDB Entry DOI: 10.7270/Q2513XCR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50345260
PNG
(CHEMBL1782531 | trans-7-(4-aminocyclohexylamino)-5...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:1.0,wD:4.7,(48.98,-16.4,;50.31,-15.63,;50.32,-14.09,;51.64,-13.33,;52.97,-14.1,;52.98,-15.64,;51.64,-16.4,;54.3,-13.33,;54.3,-11.79,;52.96,-11.02,;52.97,-9.48,;51.63,-8.71,;54.29,-8.71,;55.63,-9.47,;57.09,-8.99,;58,-10.23,;57.1,-11.48,;55.64,-11.01,;59.54,-10.22,;60.32,-11.55,;60.3,-8.88,)|
Show InChI InChI=1S/C15H17BrN2O3/c16-9-5-8-6-13(15(19)20)21-14(8)12(7-9)18-11-3-1-10(17)2-4-11/h5-7,10-11,18H,1-4,17H2,(H,19,20)/t10-,11-
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n/an/a 19n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method

Bioorg Med Chem Lett 21: 3050-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZP46GG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50345250
PNG
(5-bromo-7-(piperidin-4-ylmethylamino)benzofuran-2-...)
Show SMILES OC(=O)c1cc2cc(Br)cc(NCC3CCNCC3)c2o1
Show InChI InChI=1S/C15H17BrN2O3/c16-11-5-10-6-13(15(19)20)21-14(10)12(7-11)18-8-9-1-3-17-4-2-9/h5-7,9,17-18H,1-4,8H2,(H,19,20)
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n/an/a 20n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method

Bioorg Med Chem Lett 21: 3050-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZP46GG
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50074720
PNG
(6-(2,5-Dimethoxy-benzyl)-5,6,7,8-tetrahydro-quinaz...)
Show SMILES COc1ccc(OC)c(CC2CCc3nc(N)nc(N)c3C2)c1
Show InChI InChI=1S/C17H22N4O2/c1-22-12-4-6-15(23-2)11(9-12)7-10-3-5-14-13(8-10)16(18)21-17(19)20-14/h4,6,9-10H,3,5,7-8H2,1-2H3,(H4,18,19,20,21)
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n/an/a 21n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
The ability of the compound to inhibit T. gondii Dihydrofolate reductase was tested

J Med Chem 42: 1007-17 (1999)


Article DOI: 10.1021/jm980572i
BindingDB Entry DOI: 10.7270/Q2513XCR
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50074718
PNG
(6-(3-Methoxy-benzyl)-5,6,7,8-tetrahydro-quinazolin...)
Show SMILES COc1cccc(CC2CCc3nc(N)nc(N)c3C2)c1
Show InChI InChI=1S/C16H20N4O/c1-21-12-4-2-3-10(8-12)7-11-5-6-14-13(9-11)15(17)20-16(18)19-14/h2-4,8,11H,5-7,9H2,1H3,(H4,17,18,19,20)
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n/an/a 21n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
The ability of the compound to inhibit T. gondii Dihydrofolate reductase was tested

J Med Chem 42: 1007-17 (1999)


Article DOI: 10.1021/jm980572i
BindingDB Entry DOI: 10.7270/Q2513XCR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))		BDBM50345245
PNG
(CHEMBL1782516 | trans-5-(6-(4-(aminomethyl)cyclohe...)
Show SMILES NC[C@H]1CC[C@@H](CC1)Nc1cncc(n1)-c1ccc2oc(cc2c1)C(O)=O |r,wU:5.8,wD:2.1,(-10.87,-26.04,;-9.53,-25.27,;-8.19,-26.04,;-8.19,-27.58,;-6.85,-28.36,;-5.52,-27.57,;-5.53,-26.04,;-6.86,-25.28,;-4.19,-28.34,;-2.86,-27.56,;-2.86,-26.02,;-1.53,-25.25,;-.2,-26.02,;-.2,-27.56,;-1.53,-28.33,;1.13,-28.32,;1.13,-29.87,;2.46,-30.64,;3.8,-29.86,;5.26,-30.33,;6.16,-29.08,;5.25,-27.83,;3.79,-28.32,;2.46,-27.56,;7.7,-29.07,;8.48,-30.39,;8.46,-27.73,)|
Show InChI InChI=1S/C20H22N4O3/c21-9-12-1-4-15(5-2-12)23-19-11-22-10-16(24-19)13-3-6-17-14(7-13)8-18(27-17)20(25)26/h3,6-8,10-12,15H,1-2,4-5,9,21H2,(H,23,24)(H,25,26)/t12-,15-
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n/an/a 21n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method

Bioorg Med Chem Lett 21: 3050-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZP46GG
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50074719
PNG
(6-(3,4-Dimethoxy-benzyl)-5,6,7,8-tetrahydro-quinaz...)
Show SMILES COc1ccc(CC2CCc3nc(N)nc(N)c3C2)cc1OC
Show InChI InChI=1S/C17H22N4O2/c1-22-14-6-4-11(9-15(14)23-2)7-10-3-5-13-12(8-10)16(18)21-17(19)20-13/h4,6,9-10H,3,5,7-8H2,1-2H3,(H4,18,19,20,21)
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n/an/a 23n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
The ability of the compound to inhibit T. gondii Dihydrofolate reductase was tested

J Med Chem 42: 1007-17 (1999)


Article DOI: 10.1021/jm980572i
BindingDB Entry DOI: 10.7270/Q2513XCR
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50074727
PNG
(6-(2-Methyl-benzyl)-5,6,7,8-tetrahydro-quinazoline...)
Show SMILES Cc1ccccc1CC1CCc2nc(N)nc(N)c2C1
Show InChI InChI=1S/C16H20N4/c1-10-4-2-3-5-12(10)8-11-6-7-14-13(9-11)15(17)20-16(18)19-14/h2-5,11H,6-9H2,1H3,(H4,17,18,19,20)
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n/an/a 23n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
The ability of the compound to inhibit T. gondii Dihydrofolate reductase was tested

J Med Chem 42: 1007-17 (1999)


Article DOI: 10.1021/jm980572i
BindingDB Entry DOI: 10.7270/Q2513XCR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM26626
PNG
((5Z)-5-{[3-(trifluoromethyl)phenyl]methylidene}-1,...)
Show SMILES OC1=NC(=O)C(S1)=Cc1cccc(c1)C(F)(F)F |w:7.8,t:1|
Show InChI InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)
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n/an/a 24n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubated for 15 mins prior substrate addition measured after 45 mins by fluo...

J Med Chem 55: 2641-8 (2012)


Article DOI: 10.1021/jm2014698
BindingDB Entry DOI: 10.7270/Q2Q2418B
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50074721
PNG
(6-(3,4,5-Trimethoxy-benzyl)-5,6,7,8-tetrahydro-qui...)
Show SMILES COc1cc(CC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
Show InChI InChI=1S/C18H24N4O3/c1-23-14-8-11(9-15(24-2)16(14)25-3)6-10-4-5-13-12(7-10)17(19)22-18(20)21-13/h8-10H,4-7H2,1-3H3,(H4,19,20,21,22)
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n/an/a 24n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
The ability of the compound to inhibit T. gondii Dihydrofolate reductase was tested

J Med Chem 42: 1007-17 (1999)


Article DOI: 10.1021/jm980572i
BindingDB Entry DOI: 10.7270/Q2513XCR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50082923
PNG
(6-(9H-Acridin-10-ylmethyl)-pteridine-2,4-diamine |...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4Cc4ccccc34)cnc2n1
Show InChI InChI=1S/C20H17N7/c21-18-17-19(26-20(22)25-18)23-10-14(24-17)11-27-15-7-3-1-5-12(15)9-13-6-2-4-8-16(13)27/h1-8,10H,9,11H2,(H4,21,22,23,25,26)
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n/an/a 27n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against DHFR (Dihydrofolate reductase) from Rat liver

J Med Chem 42: 4853-60 (1999)


BindingDB Entry DOI: 10.7270/Q2S46R5R
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50082923
PNG
(6-(9H-Acridin-10-ylmethyl)-pteridine-2,4-diamine |...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4Cc4ccccc34)cnc2n1
Show InChI InChI=1S/C20H17N7/c21-18-17-19(26-20(22)25-18)23-10-14(24-17)11-27-15-7-3-1-5-12(15)9-13-6-2-4-8-16(13)27/h1-8,10H,9,11H2,(H4,21,22,23,25,26)
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n/an/a 29n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against DHFR (Dihydrofolate reductase) from Toxoplasma gondii.

J Med Chem 42: 4853-60 (1999)


BindingDB Entry DOI: 10.7270/Q2S46R5R
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)		BDBM50082922
PNG
(6-Phenothiazin-10-ylmethyl-pteridine-2,4-diamine |...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4Sc4ccccc34)cnc2n1
Show InChI InChI=1S/C19H15N7S/c20-17-16-18(25-19(21)24-17)22-9-11(23-16)10-26-12-5-1-3-7-14(12)27-15-8-4-2-6-13(15)26/h1-9H,10H2,(H4,20,21,22,24,25)
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n/an/a 29n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against DHFR (Dihydrofolate reductase) from Mycobacterium avium

J Med Chem 42: 4853-60 (1999)


BindingDB Entry DOI: 10.7270/Q2S46R5R
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		BDBM50027970
PNG
(5-(4-Bromo-3,5-dimethoxy-benzyl)-pyrimidine-2,4-di...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
Show InChI InChI=1S/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)
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n/an/a 31n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of P. carinii Dihydrofolate Reductase

J Med Chem 40: 3694-9 (1997)


Article DOI: 10.1021/jm970399a
BindingDB Entry DOI: 10.7270/Q2NG4PQJ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		BDBM18224
PNG
(6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...)
Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 31n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against pneumocystis carinii (P. carinii) Dihydrofolate reductase

J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		BDBM18224
PNG
(6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...)
Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 31n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
The ability of the compound to inhibit P. carinii Dihydrofolate reductase was tested

J Med Chem 42: 1007-17 (1999)


Article DOI: 10.1021/jm980572i
BindingDB Entry DOI: 10.7270/Q2513XCR
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50074723
PNG
(6-Benzyl-5,6,7,8-tetrahydro-quinazoline-2,4-diamin...)
Show SMILES Nc1nc(N)c2CC(Cc3ccccc3)CCc2n1
Show InChI InChI=1S/C15H18N4/c16-14-12-9-11(8-10-4-2-1-3-5-10)6-7-13(12)18-15(17)19-14/h1-5,11H,6-9H2,(H4,16,17,18,19)
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n/an/a 32n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
The ability of the compound to inhibit T. gondii Dihydrofolate reductase was tested

J Med Chem 42: 1007-17 (1999)


Article DOI: 10.1021/jm980572i
BindingDB Entry DOI: 10.7270/Q2513XCR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50074720
PNG
(6-(2,5-Dimethoxy-benzyl)-5,6,7,8-tetrahydro-quinaz...)
Show SMILES COc1ccc(OC)c(CC2CCc3nc(N)nc(N)c3C2)c1
Show InChI InChI=1S/C17H22N4O2/c1-22-12-4-6-15(23-2)11(9-12)7-10-3-5-14-13(8-10)16(18)21-17(19)20-14/h4,6,9-10H,3,5,7-8H2,1-2H3,(H4,18,19,20,21)
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n/an/a 34n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
The ability of the compound to inhibit rat liver Dihydrofolate reductase was tested

J Med Chem 42: 1007-17 (1999)


Article DOI: 10.1021/jm980572i
BindingDB Entry DOI: 10.7270/Q2513XCR
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50074722
PNG
(6-(3-Methyl-benzyl)-5,6,7,8-tetrahydro-quinazoline...)
Show SMILES Cc1cccc(CC2CCc3nc(N)nc(N)c3C2)c1
Show InChI InChI=1S/C16H20N4/c1-10-3-2-4-11(7-10)8-12-5-6-14-13(9-12)15(17)20-16(18)19-14/h2-4,7,12H,5-6,8-9H2,1H3,(H4,17,18,19,20)
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n/an/a 36n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
The ability of the compound to inhibit T. gondii Dihydrofolate reductase was tested

J Med Chem 42: 1007-17 (1999)


Article DOI: 10.1021/jm980572i
BindingDB Entry DOI: 10.7270/Q2513XCR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50074721
PNG
(6-(3,4,5-Trimethoxy-benzyl)-5,6,7,8-tetrahydro-qui...)
Show SMILES COc1cc(CC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
Show InChI InChI=1S/C18H24N4O3/c1-23-14-8-11(9-15(24-2)16(14)25-3)6-10-4-5-13-12(7-10)17(19)22-18(20)21-13/h8-10H,4-7H2,1-3H3,(H4,19,20,21,22)
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n/an/a 38n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
The ability of the compound to inhibit rat liver Dihydrofolate reductase was tested

J Med Chem 42: 1007-17 (1999)


Article DOI: 10.1021/jm980572i
BindingDB Entry DOI: 10.7270/Q2513XCR
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50074732
PNG
(6-(Tetrahydro-furan-2-ylmethyl)-5,6,7,8-tetrahydro...)
Show SMILES Nc1nc(N)c2CC(CC3CCCO3)CCc2n1
Show InChI InChI=1S/C13H20N4O/c14-12-10-7-8(6-9-2-1-5-18-9)3-4-11(10)16-13(15)17-12/h8-9H,1-7H2,(H4,14,15,16,17)
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n/an/a 40n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
The ability of the compound to inhibit T. gondii Dihydrofolate reductase was tested

J Med Chem 42: 1007-17 (1999)


Article DOI: 10.1021/jm980572i
BindingDB Entry DOI: 10.7270/Q2513XCR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50345253
PNG
(5-bromo-7-(2-(piperidin-4-yl)ethylamino)benzofuran...)
Show SMILES OC(=O)c1cc2cc(Br)cc(NCCC3CCNCC3)c2o1
Show InChI InChI=1S/C16H19BrN2O3/c17-12-7-11-8-14(16(20)21)22-15(11)13(9-12)19-6-3-10-1-4-18-5-2-10/h7-10,18-19H,1-6H2,(H,20,21)
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n/an/a 40n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method

Bioorg Med Chem Lett 21: 3050-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZP46GG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		BDBM50082923
PNG
(6-(9H-Acridin-10-ylmethyl)-pteridine-2,4-diamine |...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4Cc4ccccc34)cnc2n1
Show InChI InChI=1S/C20H17N7/c21-18-17-19(26-20(22)25-18)23-10-14(24-17)11-27-15-7-3-1-5-12(15)9-13-6-2-4-8-16(13)27/h1-8,10H,9,11H2,(H4,21,22,23,25,26)
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n/an/a 42n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against DHFR (Dihydrofolate reductase) from Pneumocystis carinii.

J Med Chem 42: 4853-60 (1999)


BindingDB Entry DOI: 10.7270/Q2S46R5R
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		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 42n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against DHFR (Dihydrofolate reductase) from Pneumocystis carinii.

J Med Chem 42: 4853-60 (1999)


BindingDB Entry DOI: 10.7270/Q2S46R5R
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		BDBM50029763
PNG
(5-(3,5-Diethoxy-4-pyrrol-1-yl-benzyl)-pyrimidine-2...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
Show InChI InChI=1S/C19H23N5O2/c1-3-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-4-2)17(15)24-7-5-6-8-24/h5-8,10-12H,3-4,9H2,1-2H3,(H4,20,21,22,23)
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n/an/a 42n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of P. carinii Dihydrofolate Reductase

J Med Chem 40: 3694-9 (1997)


Article DOI: 10.1021/jm970399a
BindingDB Entry DOI: 10.7270/Q2NG4PQJ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Pneumocystis carinii)		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 42n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for inhibition activity against pneumocystis carinii (P. carinii) Dihydrofolate reductase

J Med Chem 41: 913-8 (1998)


Article DOI: 10.1021/jm970614n
BindingDB Entry DOI: 10.7270/Q2BR8R9G
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM18506
PNG
(6-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4ccccc34)cnc2n1 |c:17|
Show InChI InChI=1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)
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n/an/a 43n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against DHFR (Dihydrofolate reductase) from Toxoplasma gondii.

J Med Chem 42: 4853-60 (1999)


BindingDB Entry DOI: 10.7270/Q2S46R5R
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50074728
PNG
(6-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydroquinazol...)
Show SMILES Nc1nc(N)c2CC(Cc3ccsc3)CCc2n1
Show InChI InChI=1S/C13H16N4S/c14-12-10-6-8(5-9-3-4-18-7-9)1-2-11(10)16-13(15)17-12/h3-4,7-8H,1-2,5-6H2,(H4,14,15,16,17)
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n/an/a 49n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
The ability of the compound to inhibit T. gondii Dihydrofolate reductase was tested

J Med Chem 42: 1007-17 (1999)


Article DOI: 10.1021/jm980572i
BindingDB Entry DOI: 10.7270/Q2513XCR
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50074734
PNG
(6-(4-Methoxy-benzyl)-5,6,7,8-tetrahydro-quinazolin...)
Show SMILES COc1ccc(CC2CCc3nc(N)nc(N)c3C2)cc1
Show InChI InChI=1S/C16H20N4O/c1-21-12-5-2-10(3-6-12)8-11-4-7-14-13(9-11)15(17)20-16(18)19-14/h2-3,5-6,11H,4,7-9H2,1H3,(H4,17,18,19,20)
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n/an/a 50n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
The ability of the compound to inhibit T. gondii Dihydrofolate reductase was tested

J Med Chem 42: 1007-17 (1999)


Article DOI: 10.1021/jm980572i
BindingDB Entry DOI: 10.7270/Q2513XCR
More data for this
Ligand-Target Pair
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