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PubMed code 1995880

Compile data set for download or QSAR
Found 8 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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n/an/a 24n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from human cells (WI-L2/M4).


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 25n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from mouse cells (L1210/R71).


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



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from human cells (WI-L2/M4).


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


(Homo sapiens (human))
BDBM50011321
PNG
(3-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)Nc1cccc(c1)B(O)O)C(O)=O
Show InChI InChI=1S/C26H28BN9O6/c1-36(13-17-12-30-23-21(32-17)22(28)34-26(29)35-23)18-7-5-14(6-8-18)24(38)33-19(25(39)40)9-10-20(37)31-16-4-2-3-15(11-16)27(41)42/h2-8,11-12,19,41-42H,9-10,13H2,1H3,(H,31,37)(H,33,38)(H,39,40)(H4,28,29,30,34,35)
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n/an/a 30n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from human cells (WI-L2/M4).


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


(Homo sapiens (human))
BDBM50011318
PNG
(3-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethy...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(=O)Nc3cccc(c3)C(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C26H25N9O6/c27-21-20-22(35-26(28)34-21)30-12-17(32-20)11-29-15-6-4-13(5-7-15)23(37)33-18(25(40)41)8-9-19(36)31-16-3-1-2-14(10-16)24(38)39/h1-7,10,12,18,29H,8-9,11H2,(H,31,36)(H,33,37)(H,38,39)(H,40,41)(H4,27,28,30,34,35)
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n/an/a 32n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from human cells (WI-L2/M4).


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


(Mus musculus (Mouse))
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 35n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from mouse cells (L1210/R71).


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


(Homo sapiens (human))
BDBM50011319
PNG
(3-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)Nc1cccc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C27H27N9O6/c1-36(13-17-12-30-23-21(32-17)22(28)34-27(29)35-23)18-7-5-14(6-8-18)24(38)33-19(26(41)42)9-10-20(37)31-16-4-2-3-15(11-16)25(39)40/h2-8,11-12,19H,9-10,13H2,1H3,(H,31,37)(H,33,38)(H,39,40)(H,41,42)(H4,28,29,30,34,35)
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n/an/a 35n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from human cells (WI-L2/M4).


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


(Mus musculus (Mouse))
BDBM50011320
PNG
(CHEMBL18155 | N-(4-Carboxy-4-{4-[(2,4-diamino-pter...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)
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n/an/a 52n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from mouse cells (L1210/R71).


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%