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PubMed code 3968685

Compile data set for download or QSAR
Found 7 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


(Rattus norvegicus (rat))
BDBM50026275
PNG
(2-(4-{[(2,4-Diamino-quinazolin-6-yl)-methyl-amino]...)
Show SMILES CN(Cc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1/C22H24N6O5/c1-28(14-6-7-16-15(10-14)19(23)27-22(24)26-16)11-12-2-4-13(5-3-12)20(31)25-17(21(32)33)8-9-18(29)30/h2-7,10,17H,8-9,11H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,23,24,26,27)
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PubMed
n/an/a 3.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase assayed spectrophotometrically at 340 nM


J Med Chem 28: 209-15 (1985)


Article DOI: 10.1021/jm00380a011
BindingDB Entry DOI: 10.7270/Q20C4TS5
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
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=1/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-/s2
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Article
PubMed
n/an/a 4.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase assayed spectrophotometrically at 340 nM


J Med Chem 28: 209-15 (1985)


Article DOI: 10.1021/jm00380a011
BindingDB Entry DOI: 10.7270/Q20C4TS5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50026277
PNG
(2-(4-{[(2,4-Diamino-quinazolin-6-yl)-formyl-amino]...)
Show SMILES Nc1nc(N)c2cc(ccc2n1)N(Cc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)C=O
Show InChI InChI=1/C22H22N6O6/c23-19-15-9-14(5-6-16(15)26-22(24)27-19)28(11-29)10-12-1-3-13(4-2-12)20(32)25-17(21(33)34)7-8-18(30)31/h1-6,9,11,17H,7-8,10H2,(H,25,32)(H,30,31)(H,33,34)(H4,23,24,26,27)
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n/an/a 4.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase assayed spectrophotometrically at 340 nM


J Med Chem 28: 209-15 (1985)


Article DOI: 10.1021/jm00380a011
BindingDB Entry DOI: 10.7270/Q20C4TS5
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50026273
PNG
(2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-b...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1/C21H22N6O5/c22-18-14-9-11(1-6-15(14)26-21(23)27-18)10-24-13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)
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PubMed
n/an/a 4.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase assayed spectrophotometrically at 340 nM


J Med Chem 28: 209-15 (1985)


Article DOI: 10.1021/jm00380a011
BindingDB Entry DOI: 10.7270/Q20C4TS5
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50026276
PNG
(2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-formyl-a...)
Show SMILES Nc1nc(N)c2cc(CN(C=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1/C22H22N6O6/c23-19-15-9-12(1-6-16(15)26-22(24)27-19)10-28(11-29)14-4-2-13(3-5-14)20(32)25-17(21(33)34)7-8-18(30)31/h1-6,9,11,17H,7-8,10H2,(H,25,32)(H,30,31)(H,33,34)(H4,23,24,26,27)
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n/an/a 4.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver DHFR assayed spectrophotometrically at 340 nM


J Med Chem 28: 209-15 (1985)


Article DOI: 10.1021/jm00380a011
BindingDB Entry DOI: 10.7270/Q20C4TS5
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50026274
PNG
(2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-methyl-a...)
Show SMILES CN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C22H24N6O5/c1-28(11-12-2-7-16-15(10-12)19(23)27-22(24)26-16)14-5-3-13(4-6-14)20(31)25-17(21(32)33)8-9-18(29)30/h2-7,10,17H,8-9,11H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,23,24,26,27)
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n/an/a 5.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver DHFR assayed spectrophotometrically at 340 nM


J Med Chem 28: 209-15 (1985)


Article DOI: 10.1021/jm00380a011
BindingDB Entry DOI: 10.7270/Q20C4TS5
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50026272
PNG
(2-{4-[(2,4-Diamino-quinazolin-6-ylamino)-methyl]-b...)
Show SMILES Nc1nc(N)c2cc(NCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1/C21H22N6O5/c22-18-14-9-13(5-6-15(14)26-21(23)27-18)24-10-11-1-3-12(4-2-11)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)
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n/an/a 7.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase assayed spectrophotometrically at 340 nM


J Med Chem 28: 209-15 (1985)


Article DOI: 10.1021/jm00380a011
BindingDB Entry DOI: 10.7270/Q20C4TS5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%