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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50015634   
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


(Homo sapiens (Human))
BDBM50158569
PNG
(2-S-[5-[2,4-diaminopteridin-6-yl)methyamino]-2,3-d...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc4C(=O)N(Cc4c3)[C@@H](CCC(O)=O)C(O)=O)cnc2n1 |r|
Show InChI InChI=1S/C20H20N8O5/c21-16-15-17(27-20(22)26-16)24-7-11(25-15)6-23-10-1-2-12-9(5-10)8-28(18(12)31)13(19(32)33)3-4-14(29)30/h1-2,5,7,13,23H,3-4,6,8H2,(H,29,30)(H,32,33)(H4,21,22,24,26,27)/t13-/m0/s1
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0.0340n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


J Med Chem 47: 6958-63 (2004)


Article DOI: 10.1021/jm040122s
BindingDB Entry DOI: 10.7270/Q2NZ873F
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50158570
PNG
(2-R,S-[5-[(2,4-diaminopteridin-6-yl)methylamino]-2...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc4C(=O)N(Cc4c3)C(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H20N8O5/c21-16-15-17(27-20(22)26-16)24-7-11(25-15)6-23-10-1-2-12-9(5-10)8-28(18(12)31)13(19(32)33)3-4-14(29)30/h1-2,5,7,13,23H,3-4,6,8H2,(H,29,30)(H,32,33)(H4,21,22,24,26,27)
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0.0770n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


J Med Chem 47: 6958-63 (2004)


Article DOI: 10.1021/jm040122s
BindingDB Entry DOI: 10.7270/Q2NZ873F
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50158571
PNG
(2-S-[5-[N-(2,4--diaminopteridin-6-yl)methyl)-N-met...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc2C(=O)N(Cc2c1)[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N8O5/c1-28(9-11-7-24-18-16(25-11)17(22)26-21(23)27-18)12-2-3-13-10(6-12)8-29(19(13)32)14(20(33)34)4-5-15(30)31/h2-3,6-7,14H,4-5,8-9H2,1H3,(H,30,31)(H,33,34)(H4,22,23,24,26,27)/t14-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


J Med Chem 47: 6958-63 (2004)


Article DOI: 10.1021/jm040122s
BindingDB Entry DOI: 10.7270/Q2NZ873F
More data for this
Ligand-Target Pair
Reduced folate transporter


(Homo sapiens (Human))
BDBM50158569
PNG
(2-S-[5-[2,4-diaminopteridin-6-yl)methyamino]-2,3-d...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc4C(=O)N(Cc4c3)[C@@H](CCC(O)=O)C(O)=O)cnc2n1 |r|
Show InChI InChI=1S/C20H20N8O5/c21-16-15-17(27-20(22)26-16)24-7-11(25-15)6-23-10-1-2-12-9(5-10)8-28(18(12)31)13(19(32)33)3-4-14(29)30/h1-2,5,7,13,23H,3-4,6,8H2,(H,29,30)(H,32,33)(H4,21,22,24,26,27)/t13-/m0/s1
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280n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of RFC-mediated [3H]MTX influx into human CCRF-CEM cells


J Med Chem 47: 6958-63 (2004)


Article DOI: 10.1021/jm040122s
BindingDB Entry DOI: 10.7270/Q2NZ873F
More data for this
Ligand-Target Pair
Reduced folate transporter


(Homo sapiens (Human))
BDBM50158570
PNG
(2-R,S-[5-[(2,4-diaminopteridin-6-yl)methylamino]-2...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc4C(=O)N(Cc4c3)C(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H20N8O5/c21-16-15-17(27-20(22)26-16)24-7-11(25-15)6-23-10-1-2-12-9(5-10)8-28(18(12)31)13(19(32)33)3-4-14(29)30/h1-2,5,7,13,23H,3-4,6,8H2,(H,29,30)(H,32,33)(H4,21,22,24,26,27)
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530n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of RFC-mediated [3H]MTX influx into human CCRF-CEM cells


J Med Chem 47: 6958-63 (2004)


Article DOI: 10.1021/jm040122s
BindingDB Entry DOI: 10.7270/Q2NZ873F
More data for this
Ligand-Target Pair
Reduced folate transporter


(Homo sapiens (Human))
BDBM50158571
PNG
(2-S-[5-[N-(2,4--diaminopteridin-6-yl)methyl)-N-met...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc2C(=O)N(Cc2c1)[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N8O5/c1-28(9-11-7-24-18-16(25-11)17(22)26-21(23)27-18)12-2-3-13-10(6-12)8-29(19(13)32)14(20(33)34)4-5-15(30)31/h2-3,6-7,14H,4-5,8-9H2,1H3,(H,30,31)(H,33,34)(H4,22,23,24,26,27)/t14-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of RFC-mediated [3H]MTX influx into human CCRF-CEM cells


J Med Chem 47: 6958-63 (2004)


Article DOI: 10.1021/jm040122s
BindingDB Entry DOI: 10.7270/Q2NZ873F
More data for this
Ligand-Target Pair