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129 similar compounds to monomer 18050

Compile data set for download or QSAR
Wt: 454.4
BDBM66082
Purchase
Wt: 573.5
BDBM50011319
Wt: 573.5
BDBM50011320
Wt: 573.3
BDBM50011321
Wt: 466.4
BDBM50010924
Wt: 452.4
BDBM50010925
Wt: 479.4
BDBM50010927
Wt: 470.4
BDBM50010930
Wt: 439.4
BDBM50010933
Wt: 453.4
BDBM50010934
Wt: 425.3
BDBM50010935
Wt: 439.4
BDBM50010936
Wt: 425.4
BDBM50011885
Wt: 439.4
BDBM50011886
Wt: 497.5
BDBM50011888
Displayed 1 to 15 (of 126 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 74 hits for monomerid = 66082,50011319,50011320,50011321,50010924,50010925,50010927,50010930,50010933,50010934,50010935,50010936,50011885,50011886,50011888   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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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0n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


Article DOI: 10.1021/jm00401a023
BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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0.0420n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound for murine Wild-type dihydrofolate reductase (DHFR)


J Med Chem 46: 2816-8 (2003)


Article DOI: 10.1021/jm034057i
BindingDB Entry DOI: 10.7270/Q2JS9PTZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
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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0.350n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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25.9n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound for F31A/F34A murine dihydrofolate reductase (DHFR)


J Med Chem 46: 2816-8 (2003)


Article DOI: 10.1021/jm034057i
BindingDB Entry DOI: 10.7270/Q2JS9PTZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Folylpoly-gamma-glutamate synthetase


(Mus musculus)
BDBM50011885
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-am...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C19H23N9O3/c20-7-1-2-13(18(30)31)26-17(29)10-3-5-11(6-4-10)23-8-12-9-24-16-14(25-12)15(21)27-19(22)28-16/h3-6,9,13,23H,1-2,7-8,20H2,(H,26,29)(H,30,31)(H4,21,22,24,27,28)
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150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit Folyl-polyglutamate synthase from mouse liver


J Med Chem 29: 655-60 (1986)


Article DOI: 10.1021/jm00155a012
BindingDB Entry DOI: 10.7270/Q2RR1ZTR
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Mus musculus)
BDBM50011886
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-me...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCN)C(O)=O
Show InChI InChI=1S/C20H25N9O3/c1-29(10-12-9-24-17-15(25-12)16(22)27-20(23)28-17)13-6-4-11(5-7-13)18(30)26-14(19(31)32)3-2-8-21/h4-7,9,14H,2-3,8,10,21H2,1H3,(H,26,30)(H,31,32)(H4,22,23,24,27,28)
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2.04E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit Folyl-polyglutamate synthase from mouse liver


J Med Chem 29: 655-60 (1986)


Article DOI: 10.1021/jm00155a012
BindingDB Entry DOI: 10.7270/Q2RR1ZTR
More data for this
Ligand-Target Pair
Bcl-2-like protein 11


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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/a>3.50E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: apoptosis, BH3 domain, Bcl2-A1, BIM, caspase, cancer Primary Collaborator: Todd Golub, Broad Institute, golub@broadinstitute.org Assay Over...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24J0CKJ
More data for this
Ligand-Target Pair
LAP4


(Saccharomyces cerevisiae)
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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/a 5.18E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q21R6P02
More data for this
Ligand-Target Pair
karyopherin alpha 2 (RAG cohort 1, importin alpha 1), isoform CRA_b


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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/a>5.00E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Counterscreen, FRET assay, HTS, YIC probe, Dose response, Assay Overview: This is a fluorescence resonance energy transfer (FRET)-based b...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q280513R
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50011885
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-am...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C19H23N9O3/c20-7-1-2-13(18(30)31)26-17(29)10-3-5-11(6-4-10)23-8-12-9-24-16-14(25-12)15(21)27-19(22)28-16/h3-6,9,13,23H,1-2,7-8,20H2,(H,26,29)(H,30,31)(H4,21,22,24,27,28)
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n/an/a 72n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.


J Med Chem 34: 1447-54 (1991)


Article DOI: 10.1021/jm00108a032
BindingDB Entry DOI: 10.7270/Q26Q1W6J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50011886
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-me...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCN)C(O)=O
Show InChI InChI=1S/C20H25N9O3/c1-29(10-12-9-24-17-15(25-12)16(22)27-20(23)28-17)13-6-4-11(5-7-13)18(30)26-14(19(31)32)3-2-8-21/h4-7,9,14H,2-3,8,10,21H2,1H3,(H,26,30)(H,31,32)(H4,22,23,24,27,28)
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n/an/a 160n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.


J Med Chem 34: 1447-54 (1991)


Article DOI: 10.1021/jm00108a032
BindingDB Entry DOI: 10.7270/Q26Q1W6J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50011888
PNG
(5-(Carboxymethyl-amino)-2-{4-[(2,4-diamino-pteridi...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCNCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H27N9O5/c1-31(11-13-9-26-19-17(27-13)18(23)29-22(24)30-19)14-6-4-12(5-7-14)20(34)28-15(21(35)36)3-2-8-25-10-16(32)33/h4-7,9,15,25H,2-3,8,10-11H2,1H3,(H,28,34)(H,32,33)(H,35,36)(H4,23,24,26,29,30)
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n/an/a 50n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.


J Med Chem 34: 1447-54 (1991)


Article DOI: 10.1021/jm00108a032
BindingDB Entry DOI: 10.7270/Q26Q1W6J
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50010930
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(C(O)CC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O6/c1-28(8-10-7-23-17-15(24-10)16(21)26-20(22)27-17)11-4-2-9(3-5-11)18(32)25-14(19(33)34)12(29)6-13(30)31/h2-5,7,12,14,29H,6,8H2,1H3,(H,25,32)(H,30,31)(H,33,34)(H4,21,22,23,26,27)
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Folyl-polyglutamate synthase in CCRF-CEM Human leukemia cell.


J Med Chem 34: 222-7 (1991)


Article DOI: 10.1021/jm00105a035
BindingDB Entry DOI: 10.7270/Q2XD10N1
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50010924
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CC(=C)C(O)=O)C(O)=O
Show InChI InChI=1S/C21H22N8O5/c1-10(19(31)32)7-14(20(33)34)26-18(30)11-3-5-13(6-4-11)29(2)9-12-8-24-17-15(25-12)16(22)27-21(23)28-17/h3-6,8,14H,1,7,9H2,2H3,(H,26,30)(H,31,32)(H,33,34)(H4,22,23,24,27,28)
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Folyl-polyglutamate synthase in CCRF-CEM Human leukemia cell.


J Med Chem 34: 222-7 (1991)


Article DOI: 10.1021/jm00105a035
BindingDB Entry DOI: 10.7270/Q2XD10N1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50010924
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CC(=C)C(O)=O)C(O)=O
Show InChI InChI=1S/C21H22N8O5/c1-10(19(31)32)7-14(20(33)34)26-18(30)11-3-5-13(6-4-11)29(2)9-12-8-24-17-15(25-12)16(22)27-21(23)28-17/h3-6,8,14H,1,7,9H2,2H3,(H,26,30)(H,31,32)(H,33,34)(H4,22,23,24,27,28)
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n/an/a 6.40n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity on Recombinant Human Dihydrofolate Reductase.


J Med Chem 34: 222-7 (1991)


Article DOI: 10.1021/jm00105a035
BindingDB Entry DOI: 10.7270/Q2XD10N1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50010930
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(C(O)CC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O6/c1-28(8-10-7-23-17-15(24-10)16(21)26-20(22)27-17)11-4-2-9(3-5-11)18(32)25-14(19(33)34)12(29)6-13(30)31/h2-5,7,12,14,29H,6,8H2,1H3,(H,25,32)(H,30,31)(H,33,34)(H4,21,22,23,26,27)
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n/an/a 5.30n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity on Recombinant Human Dihydrofolate Reductase.


J Med Chem 34: 222-7 (1991)


Article DOI: 10.1021/jm00105a035
BindingDB Entry DOI: 10.7270/Q2XD10N1
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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n/an/a>5.00E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against dihydrofolate reductase (DHFR), isolated from MTX-resistant WI-L2 cells


J Med Chem 32: 517-20 (1989)


Article DOI: 10.1021/jm00123a001
BindingDB Entry DOI: 10.7270/Q2RN36TC
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



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against dihydrofolate reductase (DHFR), isolated from MTX-resistant WI-L2 cells


J Med Chem 32: 517-20 (1989)


Article DOI: 10.1021/jm00123a001
BindingDB Entry DOI: 10.7270/Q2RN36TC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
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 12n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against human dihydrofolate reductase(DHFR)


J Med Chem 37: 2167-74 (1994)


Article DOI: 10.1021/jm00040a008
BindingDB Entry DOI: 10.7270/Q2Q240W0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50011886
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-me...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCN)C(O)=O
Show InChI InChI=1S/C20H25N9O3/c1-29(10-12-9-24-17-15(25-12)16(22)27-20(23)28-17)13-6-4-11(5-7-13)18(30)26-14(19(31)32)3-2-8-21/h4-7,9,14H,2-3,8,10,21H2,1H3,(H,26,30)(H,31,32)(H4,22,23,24,27,28)
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n/an/a 1n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory concentration against dihydrofolate reductase enzyme (DHFR) enzyme isolated from CCRF-CEM human leukemia cells. value mentioned is from li...


J Med Chem 39: 2536-40 (1996)


Article DOI: 10.1021/jm960046w
BindingDB Entry DOI: 10.7270/Q2000158
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50011886
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-me...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCN)C(O)=O
Show InChI InChI=1S/C20H25N9O3/c1-29(10-12-9-24-17-15(25-12)16(22)27-20(23)28-17)13-6-4-11(5-7-13)18(30)26-14(19(31)32)3-2-8-21/h4-7,9,14H,2-3,8,10,21H2,1H3,(H,26,30)(H,31,32)(H4,22,23,24,27,28)
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n/an/a 2.5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory concentration against dihydrofolate reductase enzyme (DHFR) enzyme isolated from CCRF-CEM human leukemia cells.


J Med Chem 39: 2536-40 (1996)


Article DOI: 10.1021/jm960046w
BindingDB Entry DOI: 10.7270/Q2000158
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50011886
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-me...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCN)C(O)=O
Show InChI InChI=1S/C20H25N9O3/c1-29(10-12-9-24-17-15(25-12)16(22)27-20(23)28-17)13-6-4-11(5-7-13)18(30)26-14(19(31)32)3-2-8-21/h4-7,9,14H,2-3,8,10,21H2,1H3,(H,26,30)(H,31,32)(H4,22,23,24,27,28)
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n/an/a 3.30E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Folyl-polyglutamate synthase isolated from CCRF-CEM human leukemia cells.


J Med Chem 39: 2536-40 (1996)


Article DOI: 10.1021/jm960046w
BindingDB Entry DOI: 10.7270/Q2000158
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50011885
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-am...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C19H23N9O3/c20-7-1-2-13(18(30)31)26-17(29)10-3-5-11(6-4-10)23-8-12-9-24-16-14(25-12)15(21)27-19(22)28-16/h3-6,9,13,23H,1-2,7-8,20H2,(H,26,29)(H,30,31)(H4,21,22,24,27,28)
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n/an/a 72n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit purified dihydrofolate reductase(DHFR) from L1210/R81 cells


J Med Chem 29: 655-60 (1986)


Article DOI: 10.1021/jm00155a012
BindingDB Entry DOI: 10.7270/Q2RR1ZTR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50011886
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-me...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCN)C(O)=O
Show InChI InChI=1S/C20H25N9O3/c1-29(10-12-9-24-17-15(25-12)16(22)27-20(23)28-17)13-6-4-11(5-7-13)18(30)26-14(19(31)32)3-2-8-21/h4-7,9,14H,2-3,8,10,21H2,1H3,(H,26,30)(H,31,32)(H4,22,23,24,27,28)
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n/an/a 160n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit purified dihydrofolate reductase(DHFR) from L1210/R81 cells


J Med Chem 29: 655-60 (1986)


Article DOI: 10.1021/jm00155a012
BindingDB Entry DOI: 10.7270/Q2RR1ZTR
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).


J Med Chem 34: 574-9 (1991)


Article DOI: 10.1021/jm00106a016
BindingDB Entry DOI: 10.7270/Q2F1909F
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).


J Med Chem 34: 574-9 (1991)


Article DOI: 10.1021/jm00106a016
BindingDB Entry DOI: 10.7270/Q2F1909F
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).


J Med Chem 34: 574-9 (1991)


Article DOI: 10.1021/jm00106a016
BindingDB Entry DOI: 10.7270/Q2F1909F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
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 1.10n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Tested in vitro for inhibitory concentration against CCRF-CEM human Leukemic lymphoblast by using DHFR as primary target


J Med Chem 37: 2167-74 (1994)


Article DOI: 10.1021/jm00040a008
BindingDB Entry DOI: 10.7270/Q2Q240W0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 murine leukemia cells


J Med Chem 31: 1332-7 (1988)


Article DOI: 10.1021/jm00402a013
BindingDB Entry DOI: 10.7270/Q2697454
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50011885
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-am...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C19H23N9O3/c20-7-1-2-13(18(30)31)26-17(29)10-3-5-11(6-4-10)23-8-12-9-24-16-14(25-12)15(21)27-19(22)28-16/h3-6,9,13,23H,1-2,7-8,20H2,(H,26,29)(H,30,31)(H4,21,22,24,27,28)
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n/an/a 72n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells


J Med Chem 31: 1332-7 (1988)


Article DOI: 10.1021/jm00402a013
BindingDB Entry DOI: 10.7270/Q2697454
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50010924
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CC(=C)C(O)=O)C(O)=O
Show InChI InChI=1S/C21H22N8O5/c1-10(19(31)32)7-14(20(33)34)26-18(30)11-3-5-13(6-4-11)29(2)9-12-8-24-17-15(25-12)16(22)27-21(23)28-17/h3-6,8,14H,1,7,9H2,2H3,(H,26,30)(H,31,32)(H,33,34)(H4,22,23,24,27,28)
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n/an/a 44n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Ability to inhibit purified Dihydrofolate reductase from human leukemic lymphoblasts was determined spectrophotometrically at 340 nM.


J Med Chem 34: 203-8 (1991)


Article DOI: 10.1021/jm00105a031
BindingDB Entry DOI: 10.7270/Q2D79C15
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50010925
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CC(=C)C(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H20N8O5/c1-9(18(30)31)6-13(19(32)33)26-17(29)10-2-4-11(5-3-10)23-7-12-8-24-16-14(25-12)15(21)27-20(22)28-16/h2-5,8,13,23H,1,6-7H2,(H,26,29)(H,30,31)(H,32,33)(H4,21,22,24,27,28)
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n/an/a 88n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Ability to inhibit purified Dihydrofolate reductase from human leukemic lymphoblasts was determined spectrophotometrically at 340 nM.


J Med Chem 34: 203-8 (1991)


Article DOI: 10.1021/jm00105a031
BindingDB Entry DOI: 10.7270/Q2D79C15
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50010927
PNG
(2-Cyano-4-{4-[(2,4-diamino-pteridin-6-ylmethyl)-me...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CC(C#N)C(O)=O)C(O)=O
Show InChI InChI=1S/C21H21N9O5/c1-30(9-12-8-25-17-15(26-12)16(23)28-21(24)29-17)13-4-2-10(3-5-13)18(31)27-14(20(34)35)6-11(7-22)19(32)33/h2-5,8,11,14H,6,9H2,1H3,(H,27,31)(H,32,33)(H,34,35)(H4,23,24,25,28,29)
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n/an/a 57n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Ability to inhibit purified Dihydrofolate reductase from human leukemic lymphoblasts was determined spectrophotometrically at 340 nM.


J Med Chem 34: 203-8 (1991)


Article DOI: 10.1021/jm00105a031
BindingDB Entry DOI: 10.7270/Q2D79C15
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


J Med Chem 34: 227-34 (1991)


Article DOI: 10.1021/jm00105a036
BindingDB Entry DOI: 10.7270/Q28G8M9F
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


J Med Chem 34: 227-34 (1991)


Article DOI: 10.1021/jm00105a036
BindingDB Entry DOI: 10.7270/Q28G8M9F
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


J Med Chem 34: 227-34 (1991)


Article DOI: 10.1021/jm00105a036
BindingDB Entry DOI: 10.7270/Q28G8M9F
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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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


J Med Chem 34: 227-34 (1991)


Article DOI: 10.1021/jm00105a036
BindingDB Entry DOI: 10.7270/Q28G8M9F
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Gallus gallus (Chicken))
BDBM50011886
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-me...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCN)C(O)=O
Show InChI InChI=1S/C20H25N9O3/c1-29(10-12-9-24-17-15(25-12)16(22)27-20(23)28-17)13-6-4-11(5-7-13)18(30)26-14(19(31)32)3-2-8-21/h4-7,9,14H,2-3,8,10,21H2,1H3,(H,26,30)(H,31,32)(H4,22,23,24,27,28)
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n/an/a 250n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of chicken liver Dihydrofolate reductase by using standard enzyme assay


J Med Chem 25: 475-7 (1982)


Article DOI: 10.1021/jm00346a026
BindingDB Entry DOI: 10.7270/Q2NP25QN
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 7.92E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (4 M/M of IgG)and rabbit IgG (NRG) in expe...


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.07E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (6 M/M of IgG)and IgG1 in experiment 2


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.58E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate of MTX (6 M/M of IgG) and rabbit IgG (NRG) in experiment 1


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 8.80E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate (regiospecific coupling) of MTX (6 M/M of IgG)and Dal K-20 in experime...


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.27E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate of MTX (6 M/M of IgG) and rabbit IgG (NRG) in experiment 2


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 9.24E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (4 M/M of IgG)and rabbit IgG (NRG) in expe...


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 8.80E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (7 M/M of IgG)and Dal K-20 in experiment 2


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 9.90E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate (regiospecific coupling) of MTX (6 M/M of IgG)and Dal K-20 in experime...


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.25E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (6 M/M of IgG) and rabbit IgG (NRG) in experiment 2


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.38E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate of MTX (7 M/M of IgG) and rabbit IgG (NRG) in experiment 2


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 2.64E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by free MTX in experiment 1


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.38E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (6 M/M of IgG) and rabbit IgG (NRG) in experiment 1


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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