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PubMed code 1992122

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


(Homo sapiens (human))
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
n/an/a 24n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for Dihydrofolate Reductase (DHFR) inhibition


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50367055
PNG
(4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for Dihydrofolate Reductase (DHFR) inhibition


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50010933
PNG
(2-{4-[(4-Amino-pteridin-6-ylmethyl)-methyl-amino]-...)
Show SMILES CN(Cc1cnc2ncnc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H21N7O5/c1-27(9-12-8-22-18-16(25-12)17(21)23-10-24-18)13-4-2-11(3-5-13)19(30)26-14(20(31)32)6-7-15(28)29/h2-5,8,10,14H,6-7,9H2,1H3,(H,26,30)(H,28,29)(H,31,32)(H2,21,22,23,24)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for Dihydrofolate Reductase (DHFR) inhibition


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50010935
PNG
(2-{4-[(4-Amino-pteridin-6-ylmethyl)-amino]-benzoyl...)
Show SMILES Nc1ncnc2ncc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc12
Show InChI InChI=1S/C19H19N7O5/c20-16-15-17(24-9-23-16)22-8-12(25-15)7-21-11-3-1-10(2-4-11)18(29)26-13(19(30)31)5-6-14(27)28/h1-4,8-9,13,21H,5-7H2,(H,26,29)(H,27,28)(H,30,31)(H2,20,22,23,24)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for Dihydrofolate Reductase (DHFR) inhibition


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50010934
PNG
(2-{4-[(4-Amino-2-methyl-pteridin-6-ylmethyl)-methy...)
Show SMILES CN(Cc1cnc2nc(C)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H23N7O5/c1-11-24-18(22)17-19(25-11)23-9-13(26-17)10-28(2)14-5-3-12(4-6-14)20(31)27-15(21(32)33)7-8-16(29)30/h3-6,9,15H,7-8,10H2,1-2H3,(H,27,31)(H,29,30)(H,32,33)(H2,22,23,24,25)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for Dihydrofolate Reductase (DHFR) inhibition


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50010936
PNG
(2-{4-[(4-Amino-2-methyl-pteridin-6-ylmethyl)-amino...)
Show SMILES Cc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c1-10-24-17(21)16-18(25-10)23-9-13(26-16)8-22-12-4-2-11(3-5-12)19(30)27-14(20(31)32)6-7-15(28)29/h2-5,9,14,22H,6-8H2,1H3,(H,27,30)(H,28,29)(H,31,32)(H2,21,23,24,25)
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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for Dihydrofolate Reductase (DHFR) inhibition


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