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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50000660   
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


(Mus musculus (Mouse))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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Article
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5.30n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against Dihydrofolate reductase derived from L1210 cells.


J Med Chem 35: 332-7 (1992)


Article DOI: 10.1021/jm00080a019
BindingDB Entry DOI: 10.7270/Q2N58KBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50008293
PNG
(2-{4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmeth...)
Show SMILES Nc1nc(N)c2cc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C23H23N7O5/c1-2-9-30(12-13-10-16-19(24)28-23(25)29-20(16)26-11-13)15-5-3-14(4-6-15)21(33)27-17(22(34)35)7-8-18(31)32/h1,3-6,10-11,17H,7-9,12H2,(H,27,33)(H,31,32)(H,34,35)(H4,24,25,26,28,29)
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5.90n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against dihydrofolate reductase(DHFR) derived from L1210 cells.


J Med Chem 35: 332-7 (1992)


Article DOI: 10.1021/jm00080a019
BindingDB Entry DOI: 10.7270/Q2N58KBS
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50008292
PNG
(2-{4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidin...)
Show SMILES Cc1c(CN(CC#C)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C24H25N7O5/c1-3-10-31(12-15-11-27-21-19(13(15)2)20(25)29-24(26)30-21)16-6-4-14(5-7-16)22(34)28-17(23(35)36)8-9-18(32)33/h1,4-7,11,17H,8-10,12H2,2H3,(H,28,34)(H,32,33)(H,35,36)(H4,25,26,27,29,30)
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6.90n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against dihydrofolate reductase(DHFR) derived from L1210 cells.


J Med Chem 35: 332-7 (1992)


Article DOI: 10.1021/jm00080a019
BindingDB Entry DOI: 10.7270/Q2N58KBS
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50008290
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyri...)
Show SMILES Nc1nc2ncc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C23H22N6O6/c1-2-9-29(12-13-10-16-19(25-11-13)27-23(24)28-21(16)33)15-5-3-14(4-6-15)20(32)26-17(22(34)35)7-8-18(30)31/h1,3-6,10-11,17H,7-9,12H2,(H,26,32)(H,30,31)(H,34,35)(H3,24,25,27,28,33)
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n/an/a 90n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against thymidylate synthase(TS) derived from H35F/F cells.


J Med Chem 35: 332-7 (1992)


Article DOI: 10.1021/jm00080a019
BindingDB Entry DOI: 10.7270/Q2N58KBS
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50008295
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[3,2-d]pyri...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C23H22N6O6/c1-2-11-29(12-14-5-8-16-19(25-14)21(33)28-23(24)27-16)15-6-3-13(4-7-15)20(32)26-17(22(34)35)9-10-18(30)31/h1,3-8,17H,9-12H2,(H,26,32)(H,30,31)(H,34,35)(H3,24,27,28,33)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against thymidylate synthase(TS) derived from K562 cells.


J Med Chem 35: 332-7 (1992)


Article DOI: 10.1021/jm00080a019
BindingDB Entry DOI: 10.7270/Q2N58KBS
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50008291
PNG
(2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...)
Show SMILES Nc1nc2ncc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C22H21N7O6/c1-2-9-29(11-13-10-24-18-17(25-13)20(33)28-22(23)27-18)14-5-3-12(4-6-14)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,10,15H,7-9,11H2,(H,26,32)(H,30,31)(H,34,35)(H3,23,24,27,28,33)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity (IC50) against thymidylate synthase(TS) derived from L. casei


J Med Chem 35: 332-7 (1992)


Article DOI: 10.1021/jm00080a019
BindingDB Entry DOI: 10.7270/Q2N58KBS
More data for this
Ligand-Target Pair