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Compile Data Set for Download or QSAR

Found 186 hits with Last Name = 'degraw' and Initial = 'ji'   
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))
BDBM50010932
PNG
((10-DA, 10-Deazaminopterin)2-{4-[2-(2,4-Diamino-pt...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)
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0.00210n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of dihydrofolate reductase enzyme


J Med Chem 25: 1227-30 (1983)


BindingDB Entry DOI: 10.7270/Q2WW7J72
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 |r|
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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0.00230n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of dihydrofolate reductase enzyme from mouse


J Med Chem 25: 1227-30 (1983)


BindingDB Entry DOI: 10.7270/Q2WW7J72
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50025009
PNG
(2-{4-[2-(2,4-Diamino-pteridin-6-yl)-1-methyl-ethyl...)
Show SMILES CC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H23N7O5/c1-10(8-13-9-24-18-16(25-13)17(22)27-21(23)28-18)11-2-4-12(5-3-11)19(31)26-14(20(32)33)6-7-15(29)30/h2-5,9-10,14H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,24,27,28)
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0.00240n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of dihydrofolate reductase enzyme


J Med Chem 25: 1227-30 (1983)


BindingDB Entry DOI: 10.7270/Q2WW7J72
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028641
PNG
(2-{4-[2-(2,4-Diamino-pteridin-6-yl)-1,1-dimethyl-e...)
Show SMILES CC(C)(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-22(2,9-13-10-25-18-16(26-13)17(23)28-21(24)29-18)12-5-3-11(4-6-12)19(32)27-14(20(33)34)7-8-15(30)31/h3-6,10,14H,7-9H2,1-2H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)
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0.00260n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of dihydrofolate reductase enzyme


J Med Chem 25: 1227-30 (1983)


BindingDB Entry DOI: 10.7270/Q2WW7J72
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50004544
PNG
(2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-propyl]-...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)
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0.00280n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of dihydrofolate reductase enzyme


J Med Chem 25: 1227-30 (1983)


BindingDB Entry DOI: 10.7270/Q2WW7J72
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50016460
PNG
((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1
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0.00280n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Concentration of the compound inhibiting dihydrofolate reductase derived from L1210 cells


J Med Chem 33: 212-5 (1990)


BindingDB Entry DOI: 10.7270/Q2FX78FR
More data for this
Ligand-Target Pair
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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0.00320n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of dihydrofolate reductase enzyme


J Med Chem 25: 1227-30 (1983)


BindingDB Entry DOI: 10.7270/Q2WW7J72
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50010932
PNG
((10-DA, 10-Deazaminopterin)2-{4-[2-(2,4-Diamino-pt...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)
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0.00340n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Concentration of the compound inhibiting dihydrofolate reductase derived from L1210 cells


J Med Chem 33: 212-5 (1990)


BindingDB Entry DOI: 10.7270/Q2FX78FR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50014707
PNG
(2-{4-[2-(2,4-Diamino-pteridin-6-yl)-propyl]-benzoy...)
Show SMILES CC(Cc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)c1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C21H23N7O5/c1-10(14-9-24-18-16(25-14)17(22)27-21(23)28-18)8-11-2-4-12(5-3-11)19(31)26-13(20(32)33)6-7-15(29)30/h2-5,9-10,13H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,24,27,28)
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0.00520n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Concentration of the compound inhibiting dihydrofolate reductase derived from L1210 cells


J Med Chem 33: 212-5 (1990)


BindingDB Entry DOI: 10.7270/Q2FX78FR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50014706
PNG
(2-{4-[2-(2,4-Diamino-pteridin-6-yl)-butyl]-benzoyl...)
Show SMILES CCC(Cc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)c1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C22H25N7O5/c1-2-12(15-10-25-19-17(26-15)18(23)28-22(24)29-19)9-11-3-5-13(6-4-11)20(32)27-14(21(33)34)7-8-16(30)31/h3-6,10,12,14H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)
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0.00550n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Concentration of the compound inhibiting Dihydrofolate reductase derived from L1210 cells


J Med Chem 33: 212-5 (1990)


BindingDB Entry DOI: 10.7270/Q2FX78FR
More data for this
Ligand-Target Pair
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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0.00560n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Dihydrofolate reductase derived from L1210 cells using [3H]- MTX as the radioligand


J Med Chem 33: 212-5 (1990)


BindingDB Entry DOI: 10.7270/Q2FX78FR
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 |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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0.00600n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of the dihydrofolate reductase enzyme(DHFR) derived from L1210 murine leukemia cells.


J Med Chem 35: 320-4 (1992)


BindingDB Entry DOI: 10.7270/Q2WQ02RM
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 |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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0.00600n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase derived from L1210 cell line.


J Med Chem 33: 673-7 (1990)


BindingDB Entry DOI: 10.7270/Q2T43S3F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50008287
PNG
(2-{4-[2-(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-yl)-...)
Show SMILES CC(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H24N6O5/c1-11(8-12-9-15-18(23)27-22(24)28-19(15)25-10-12)13-2-4-14(5-3-13)20(31)26-16(21(32)33)6-7-17(29)30/h2-5,9-11,16H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,23,24,25,27,28)
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0.00700n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of the dihydrofolate reductase enzyme(DHFR) derived from L1210 murine leukemia cells.


J Med Chem 35: 320-4 (1992)


BindingDB Entry DOI: 10.7270/Q2WQ02RM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50008287
PNG
(2-{4-[2-(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-yl)-...)
Show SMILES CC(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H24N6O5/c1-11(8-12-9-15-18(23)27-22(24)28-19(15)25-10-12)13-2-4-14(5-3-13)20(31)26-16(21(32)33)6-7-17(29)30/h2-5,9-11,16H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,23,24,25,27,28)
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0.00700n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase derived from L1210 cell line.


J Med Chem 33: 673-7 (1990)


BindingDB Entry DOI: 10.7270/Q2T43S3F
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50008285
PNG
(2-{4-[1-(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylme...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H26N6O5/c1-2-13(9-12-10-16-19(24)28-23(25)29-20(16)26-11-12)14-3-5-15(6-4-14)21(32)27-17(22(33)34)7-8-18(30)31/h3-6,10-11,13,17H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,24,25,26,28,29)
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0.0130n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase derived from L1210 cell line.


J Med Chem 33: 673-7 (1990)


BindingDB Entry DOI: 10.7270/Q2T43S3F
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50008285
PNG
(2-{4-[1-(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylme...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H26N6O5/c1-2-13(9-12-10-16-19(24)28-23(25)29-20(16)26-11-12)14-3-5-15(6-4-14)21(32)27-17(22(33)34)7-8-18(30)31/h3-6,10-11,13,17H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,24,25,26,28,29)
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0.0130n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of the dihydrofolate reductase enzyme(DHFR) derived from L1210 murine leukemia cells.


J Med Chem 35: 320-4 (1992)


BindingDB Entry DOI: 10.7270/Q2WQ02RM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50008286
PNG
(2-[4-(1,3-Diamino-7,8,9,10-tetrahydro-pyrimido[4,5...)
Show SMILES Nc1nc(N)c2c3CCC(Cc3cnc2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H24N6O5/c24-19-18-15-6-5-13(9-14(15)10-26-20(18)29-23(25)28-19)11-1-3-12(4-2-11)21(32)27-16(22(33)34)7-8-17(30)31/h1-4,10,13,16H,5-9H2,(H,27,32)(H,30,31)(H,33,34)(H4,24,25,26,28,29)
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0.0170n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of the dihydrofolate reductase enzyme(DHFR) derived from L1210 murine leukemia cells.


J Med Chem 35: 320-4 (1992)


BindingDB Entry DOI: 10.7270/Q2WQ02RM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50405400
PNG
(CHEMBL2051987)
Show SMILES C[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H23N7O5/c1-10(8-13-9-24-18-16(25-13)17(22)27-21(23)28-18)11-2-4-12(5-3-11)19(31)26-14(20(32)33)6-7-15(29)30/h2-5,9-10,14H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,24,27,28)/t10-,14+/m1/s1
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3.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1056-61 (1986)


BindingDB Entry DOI: 10.7270/Q2P55MHM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50010932
PNG
((10-DA, 10-Deazaminopterin)2-{4-[2-(2,4-Diamino-pt...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)
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3.60n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells expressed as Ki (pM)


J Med Chem 36: 2228-31 (1993)


BindingDB Entry DOI: 10.7270/Q23N22FH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50226274
PNG
(CHEMBL3349020)
Show SMILES CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
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3.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1056-61 (1986)


BindingDB Entry DOI: 10.7270/Q2P55MHM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50025009
PNG
(2-{4-[2-(2,4-Diamino-pteridin-6-yl)-1-methyl-ethyl...)
Show SMILES CC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H23N7O5/c1-10(8-13-9-24-18-16(25-13)17(22)27-21(23)28-18)11-2-4-12(5-3-11)19(31)26-14(20(32)33)6-7-15(29)30/h2-5,9-10,14H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,24,27,28)
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4.10n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells expressed as Ki (pM)


J Med Chem 36: 2228-31 (1993)


BindingDB Entry DOI: 10.7270/Q23N22FH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50405400
PNG
(CHEMBL2051987)
Show SMILES C[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H23N7O5/c1-10(8-13-9-24-18-16(25-13)17(22)27-21(23)28-18)11-2-4-12(5-3-11)19(31)26-14(20(32)33)6-7-15(29)30/h2-5,9-10,14H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,24,27,28)/t10-,14+/m1/s1
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4.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity against Dihydrofolate reductase of L1210 cells


J Med Chem 29: 1056-61 (1986)


BindingDB Entry DOI: 10.7270/Q2P55MHM
More data for this
Ligand-Target Pair
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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4.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity against Dihydrofolate reductase of L1210 cells


J Med Chem 29: 1056-61 (1986)


BindingDB Entry DOI: 10.7270/Q2P55MHM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50016460
PNG
((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1
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4.80n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells expressed as Ki (pM)


J Med Chem 36: 2228-31 (1993)


BindingDB Entry DOI: 10.7270/Q23N22FH
More data for this
Ligand-Target Pair
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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5.80n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells expressed as Ki (pM)


J Med Chem 36: 2228-31 (1993)


BindingDB Entry DOI: 10.7270/Q23N22FH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50044421
PNG
(2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-butyl]-b...)
Show SMILES CCCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H27N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h4-7,11,14,16H,2-3,8-10H2,1H3,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)
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9.20n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells expressed as Ki (pM)


J Med Chem 36: 2228-31 (1993)


BindingDB Entry DOI: 10.7270/Q23N22FH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50405401
PNG
(CHEMBL2051990)
Show SMILES CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11-,15-/m0/s1
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12n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity against Dihydrofolate reductase of L1210 cells


J Med Chem 29: 1056-61 (1986)


BindingDB Entry DOI: 10.7270/Q2P55MHM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50044420
PNG
(2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-but-3-yn...)
Show SMILES Nc1nc(N)c2nc(CC(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)
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18n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells expressed as Ki (pM)


J Med Chem 36: 2228-31 (1993)


BindingDB Entry DOI: 10.7270/Q23N22FH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50016460
PNG
((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1
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990n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Dihydrofolate reductase derived from L1210 cells using [3H]- MTX as the radioligand


J Med Chem 33: 212-5 (1990)


BindingDB Entry DOI: 10.7270/Q2FX78FR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50014936
PNG
(2-{4-[1-(2-Amino-4-hydroxy-5,6,7,8-tetrahydro-pyri...)
Show SMILES CCC(CC1CNc2nc(N)[nH]c(=O)c2C1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H29N5O6/c1-2-13(9-12-10-16-19(25-11-12)27-23(24)28-21(16)32)14-3-5-15(6-4-14)20(31)26-17(22(33)34)7-8-18(29)30/h3-6,12-13,17H,2,7-11H2,1H3,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)
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>1.00E+3n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase derived from L1210 cell line.


J Med Chem 33: 673-7 (1990)


BindingDB Entry DOI: 10.7270/Q2T43S3F
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50044419
PNG
(2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-hexyl]-b...)
Show SMILES CCCCCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C25H31N7O5/c1-2-3-4-5-16(12-17-13-28-22-20(29-17)21(26)31-25(27)32-22)14-6-8-15(9-7-14)23(35)30-18(24(36)37)10-11-19(33)34/h6-9,13,16,18H,2-5,10-12H2,1H3,(H,30,35)(H,33,34)(H,36,37)(H4,26,27,28,31,32)
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>1.00E+3n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells expressed as Ki (pM)


J Med Chem 36: 2228-31 (1993)


BindingDB Entry DOI: 10.7270/Q23N22FH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50014935
PNG
(2-{4-[2-(2-Amino-4-hydroxy-5,6,7,8-tetrahydro-pyri...)
Show SMILES CC(CC1CNc2nc(N)[nH]c(=O)c2C1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H27N5O6/c1-11(8-12-9-15-18(24-10-12)26-22(23)27-20(15)31)13-2-4-14(5-3-13)19(30)25-16(21(32)33)6-7-17(28)29/h2-5,11-12,16H,6-10H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)
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>1.00E+3n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase derived from L1210 cell line.


J Med Chem 33: 673-7 (1990)


BindingDB Entry DOI: 10.7270/Q2T43S3F
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50024475
PNG
(2-{4-[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-quinazo...)
Show SMILES Nc1nc2CCC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h2-5,11,16,23H,1,6-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)
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>1.00E+3n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase derived from L1210 cell line.


J Med Chem 33: 673-7 (1990)


BindingDB Entry DOI: 10.7270/Q2T43S3F
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50010932
PNG
((10-DA, 10-Deazaminopterin)2-{4-[2-(2,4-Diamino-pt...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)
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1.20E+3n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Dihydrofolate reductase derived from L1210 cells using [3H]- MTX as the radioligand


J Med Chem 33: 212-5 (1990)


BindingDB Entry DOI: 10.7270/Q2FX78FR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50014707
PNG
(2-{4-[2-(2,4-Diamino-pteridin-6-yl)-propyl]-benzoy...)
Show SMILES CC(Cc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)c1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C21H23N7O5/c1-10(14-9-24-18-16(25-14)17(22)27-21(23)28-18)8-11-2-4-12(5-3-11)19(31)26-13(20(32)33)6-7-15(29)30/h2-5,9-10,13H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,24,27,28)
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3.00E+3n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound towards Dihydrofolate reductase derived from human manca leukemia cells


J Med Chem 33: 212-5 (1990)


BindingDB Entry DOI: 10.7270/Q2FX78FR
More data for this
Ligand-Target Pair
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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3.90E+3n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Dihydrofolate reductase derived from L1210 cells using [3H]- MTX as the radioligand


J Med Chem 33: 212-5 (1990)


BindingDB Entry DOI: 10.7270/Q2FX78FR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50014706
PNG
(2-{4-[2-(2,4-Diamino-pteridin-6-yl)-butyl]-benzoyl...)
Show SMILES CCC(Cc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)c1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C22H25N7O5/c1-2-12(15-10-25-19-17(26-15)18(23)28-22(24)29-19)9-11-3-5-13(6-4-11)20(32)27-14(21(33)34)7-8-16(30)31/h3-6,10,12,14H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)
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8.20E+3n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL




J Med Chem 33: 212-5 (1990)


BindingDB Entry DOI: 10.7270/Q2FX78FR
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50123599
PNG
(ETORPHINE)
Show SMILES [H][C@@]1(C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(C[C@H]2N(C)CC[C@@]315)ccc4O)[C@](C)(O)CCC |r,wU:15.17,20.21,25.33,1.0,wD:9.10,3.3,6.7,c:4,THB:17:16:13.12.14:3,(12.5,-39.62,;11.02,-39.23,;12.37,-38.48,;12.38,-36.94,;11.6,-38.27,;10.46,-37.1,;9.7,-38.44,;8.61,-39.53,;7.12,-39.12,;9.72,-36.9,;8.94,-35.56,;9.73,-33.87,;11.06,-34.63,;12.4,-33.87,;13.73,-34.64,;13.72,-36.18,;14.48,-34.84,;15.81,-34.06,;12.94,-34.84,;12.54,-35.75,;11.06,-36.16,;12.39,-32.32,;11.06,-31.55,;9.73,-32.32,;8.39,-31.55,;11,-40.77,;10.98,-42.3,;9.46,-40.75,;12.54,-40.79,;13.29,-42.14,;14.83,-42.16,)|
Show InChI InChI=1/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/s2
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n/an/a 0.350n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 531-7 (1986)


BindingDB Entry DOI: 10.7270/Q2WH2QKX
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50123599
PNG
(ETORPHINE)
Show SMILES [H][C@@]1(C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(C[C@H]2N(C)CC[C@@]315)ccc4O)[C@](C)(O)CCC |r,wU:15.17,20.21,25.33,1.0,wD:9.10,3.3,6.7,c:4,THB:17:16:13.12.14:3,(12.5,-39.62,;11.02,-39.23,;12.37,-38.48,;12.38,-36.94,;11.6,-38.27,;10.46,-37.1,;9.7,-38.44,;8.61,-39.53,;7.12,-39.12,;9.72,-36.9,;8.94,-35.56,;9.73,-33.87,;11.06,-34.63,;12.4,-33.87,;13.73,-34.64,;13.72,-36.18,;14.48,-34.84,;15.81,-34.06,;12.94,-34.84,;12.54,-35.75,;11.06,-36.16,;12.39,-32.32,;11.06,-31.55,;9.73,-32.32,;8.39,-31.55,;11,-40.77,;10.98,-42.3,;9.46,-40.75,;12.54,-40.79,;13.29,-42.14,;14.83,-42.16,)|
Show InChI InChI=1/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/s2
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Opioid receptor mu 1 affinity against the receptor site model site 1 (mu1)


J Med Chem 29: 531-7 (1986)


BindingDB Entry DOI: 10.7270/Q2WH2QKX
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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n/an/a 0.810n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Opioid receptor mu 1 affinity against the receptor site model site 1 (mu1) by using the curve-fitting program LIGAND


J Med Chem 29: 531-7 (1986)


BindingDB Entry DOI: 10.7270/Q2WH2QKX
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50021328
PNG
(3-Cyclopropylmethyl-11-ethyl-8-hydroxy-6-methyl-3,...)
Show SMILES CCC1C2N(CC3CC3)CCC1(C)c1cc(O)ccc1C2=O |TLB:1:2:20.13.19:4.10.9|
Show InChI InChI=1S/C19H25NO2/c1-3-15-17-18(22)14-7-6-13(21)10-16(14)19(15,2)8-9-20(17)11-12-4-5-12/h6-7,10,12,15,17,21H,3-5,8-9,11H2,1-2H3
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n/an/a 1.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Opioid receptor affinity against Opioid receptor kappa 1 by using the curve-fitting program LIGAND


J Med Chem 29: 531-7 (1986)


BindingDB Entry DOI: 10.7270/Q2WH2QKX
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50452273
PNG
(DIHYDROMORPHINE | Dihydromorphine)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@@]5([H])CC[C@@H]2O)ccc3O |TLB:10:9:14:4.5.6|
Show InChI InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 531-7 (1986)


BindingDB Entry DOI: 10.7270/Q2WH2QKX
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 531-7 (1986)


BindingDB Entry DOI: 10.7270/Q2WH2QKX
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 531-7 (1986)


BindingDB Entry DOI: 10.7270/Q2WH2QKX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
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 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR)derived from Lactobacillus casei


J Med Chem 29: 1786-9 (1986)


BindingDB Entry DOI: 10.7270/Q27H1HMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
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 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Lactobacillus casei ATCC 7469


J Med Chem 29: 1056-61 (1986)


BindingDB Entry DOI: 10.7270/Q2P55MHM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50226274
PNG
(CHEMBL3349020)
Show SMILES CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1056-61 (1986)


BindingDB Entry DOI: 10.7270/Q2P55MHM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
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 16n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei


J Med Chem 31: 150-3 (1988)


BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50021328
PNG
(3-Cyclopropylmethyl-11-ethyl-8-hydroxy-6-methyl-3,...)
Show SMILES CCC1C2N(CC3CC3)CCC1(C)c1cc(O)ccc1C2=O |TLB:1:2:20.13.19:4.10.9|
Show InChI InChI=1S/C19H25NO2/c1-3-15-17-18(22)14-7-6-13(21)10-16(14)19(15,2)8-9-20(17)11-12-4-5-12/h6-7,10,12,15,17,21H,3-5,8-9,11H2,1-2H3
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n/an/a 18n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Opioid receptor mu 1 affinity against the receptor site model site 1 (mu1) by using the curve-fitting program LIGAND


J Med Chem 29: 531-7 (1986)


BindingDB Entry DOI: 10.7270/Q2WH2QKX
More data for this
Ligand-Target Pair
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