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PubMed code 1732551

Compile data set for download or QSAR
Found 6 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
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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PubMed
0.00528n/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.


Citation and Details
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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0.00585n/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.


Citation and Details
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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0.00687n/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.


Citation and Details
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.


Citation and Details
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.


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%