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BDBM18050 2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid::CHEMBL34259::METHOTREXATE::MTX::Methotrexate::cid_126941

SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-N

Data: 48 KI  210 IC50  10 Kd  3 EC50  3 Koff  3 Kon

PDB links: 79 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 273 hits for monomerid = 18050   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
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
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



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory effect on the dihydrofolate reductase (DHFR) of Lactobacillus casei.

J Med Chem 29: 1080-7 (1986)


Article DOI: 10.1021/jm00156a029
BindingDB Entry DOI: 10.7270/Q2416XMQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Escherichia coli)		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/an/a 3.20n/an/an/a6.0n/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7

J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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/an/a 2.30n/an/an/a6.0n/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7

J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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/an/an/an/an/a 3.60E+7n/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 6

J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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/an/a 1.10E+3n/an/an/a9.5n/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic Dissociation Constant for compound-Tyr31-dihydrofolate reductase (DHFR) complex at pH 6

J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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/an/an/an/a 12n/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 8.5

J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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/an/an/an/an/a 1.10E+7n/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7

J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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/an/a 140n/an/an/a8.0n/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7

J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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/an/a 0.0960n/an/an/a8.0n/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Association constant(Kon) at Tyr-31 of dihydrofolate reductase (DHFR)

J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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/an/a 1.70E+3n/an/an/a9.5n/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7

J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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/an/an/an/a 26n/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Binding constant(Ki) to dihydrofolate reductase (DHFR) Phe -31 was determined

J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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/an/a 31n/an/an/a9.5n/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7

J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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/an/a 0.0230n/an/an/a6.0n/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic Dissociation Constant for compound-Tyr31-dihydrofolate reductase (DHFR) complex at pH 6

J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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/an/an/an/an/a 1.50E+5n/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic Dissociation Constant for compound-Phe31-dihydrofolate reductase (DHFR) complex at pH 9.5

J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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/an/a 84n/an/an/a8.0n/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Dissociation constant(Koff) at Phe-31 of dihydrofolate reductase (DHFR)

J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		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/an/an/an/a 26n/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 8

J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
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
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



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 2)

J Med Chem 31: 181-5 (1988)


Article DOI: 10.1021/jm00396a029
BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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
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 26n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 4)

J Med Chem 31: 181-5 (1988)


Article DOI: 10.1021/jm00396a029
BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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
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



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 5)

J Med Chem 31: 181-5 (1988)


Article DOI: 10.1021/jm00396a029
BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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
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 15n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 3)

J Med Chem 31: 181-5 (1988)


Article DOI: 10.1021/jm00396a029
BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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
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 15n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 4)

J Med Chem 31: 181-5 (1988)


Article DOI: 10.1021/jm00396a029
BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
GAR transformylase


(Mus musculus)		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>2.00E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of GAR transformylase from Lactobacillus casei

J Med Chem 31: 2164-9 (1988)


Article DOI: 10.1021/jm00119a018
BindingDB Entry DOI: 10.7270/Q25H7F8Z
More data for this
Ligand-Target Pair
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 6.70n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using DHF as substrate measured every 5 sec over 6 mins in presence of NADPH by UV-Visible spectrophotometric me...

Eur J Med Chem 125: 1279-1288 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.010
BindingDB Entry DOI: 10.7270/Q2X92DG3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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