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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 50035691   
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 |r|
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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n/an/a 25n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase(DHFR) from L1210/R81 cells


J Med Chem 30: 1463-9 (1987)


BindingDB Entry DOI: 10.7270/Q28C9WTT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50022332
PNG
(5-(2-Chloro-acetylamino)-2-{4-[(2,4-diamino-pterid...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCNC(=O)CCl)C(O)=O
Show InChI InChI=1S/C22H26ClN9O4/c1-32(11-13-10-27-19-17(28-13)18(24)30-22(25)31-19)14-6-4-12(5-7-14)20(34)29-15(21(35)36)3-2-8-26-16(33)9-23/h4-7,10,15H,2-3,8-9,11H2,1H3,(H,26,33)(H,29,34)(H,35,36)(H4,24,25,27,30,31)
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n/an/a 32n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase(DHFR) from L1210/R81 cells


J Med Chem 30: 1463-9 (1987)


BindingDB Entry DOI: 10.7270/Q28C9WTT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50022329
PNG
(6-(2-Chloro-acetylamino)-2-{4-[(2,4-diamino-pterid...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCCNC(=O)CCl)C(O)=O
Show InChI InChI=1S/C23H28ClN9O4/c1-33(12-14-11-28-20-18(29-14)19(25)31-23(26)32-20)15-7-5-13(6-8-15)21(35)30-16(22(36)37)4-2-3-9-27-17(34)10-24/h5-8,11,16H,2-4,9-10,12H2,1H3,(H,27,34)(H,30,35)(H,36,37)(H4,25,26,28,31,32)
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n/an/a 32n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase(DHFR) from L1210/R81 cells


J Med Chem 30: 1463-9 (1987)


BindingDB Entry DOI: 10.7270/Q28C9WTT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50022330
PNG
(5-(2-Bromo-acetylamino)-2-{4-[(2,4-diamino-pteridi...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCNC(=O)CBr)C(O)=O
Show InChI InChI=1S/C22H26BrN9O4/c1-32(11-13-10-27-19-17(28-13)18(24)30-22(25)31-19)14-6-4-12(5-7-14)20(34)29-15(21(35)36)3-2-8-26-16(33)9-23/h4-7,10,15H,2-3,8-9,11H2,1H3,(H,26,33)(H,29,34)(H,35,36)(H4,24,25,27,30,31)
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n/an/a 46n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase(DHFR) from L1210/R81 cells


J Med Chem 30: 1463-9 (1987)


BindingDB Entry DOI: 10.7270/Q28C9WTT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50022331
PNG
(6-(2-Bromo-acetylamino)-2-{4-[(2,4-diamino-pteridi...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCCNC(=O)CBr)C(O)=O
Show InChI InChI=1S/C23H28BrN9O4/c1-33(12-14-11-28-20-18(29-14)19(25)31-23(26)32-20)15-7-5-13(6-8-15)21(35)30-16(22(36)37)4-2-3-9-27-17(34)10-24/h5-8,11,16H,2-4,9-10,12H2,1H3,(H,27,34)(H,30,35)(H,36,37)(H4,25,26,28,31,32)
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n/an/a 72n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase(DHFR) from L1210/R81 cells


J Med Chem 30: 1463-9 (1987)


BindingDB Entry DOI: 10.7270/Q28C9WTT
More data for this
Ligand-Target Pair