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Compile Data Set for Download or QSAR

Found 312 hits with Last Name = 'montgomery' and Initial = 'ja'   
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))
BDBM50028539
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CNC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C21H25N9O4/c1-24-15(31)8-7-14(20(33)34)27-19(32)11-3-5-13(6-4-11)30(2)10-12-9-25-18-16(26-12)17(22)28-21(23)29-18/h3-6,9,14H,7-8,10H2,1-2H3,(H,24,31)(H,27,32)(H,33,34)(H4,22,23,25,28,29)
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0.00270n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028533
PNG
(4-Carbamoyl-2-{4-[(2,4-diamino-pteridin-6-ylmethyl...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(N)=O)C(O)=O
Show InChI InChI=1S/C20H23N9O4/c1-29(9-11-8-24-17-15(25-11)16(22)27-20(23)28-17)12-4-2-10(3-5-12)18(31)26-13(19(32)33)6-7-14(21)30/h2-5,8,13H,6-7,9H2,1H3,(H2,21,30)(H,26,31)(H,32,33)(H4,22,23,24,27,28)
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0.00270n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028542
PNG
(CHEMBL293546 | derivative of methotrexate)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)N[C@@H](CC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H27N9O8/c1-33(10-12-9-27-20-18(28-12)19(25)31-24(26)32-20)13-4-2-11(3-5-13)21(37)30-14(22(38)39)6-7-16(34)29-15(23(40)41)8-17(35)36/h2-5,9,14-15H,6-8,10H2,1H3,(H,29,34)(H,30,37)(H,35,36)(H,38,39)(H,40,41)(H4,25,26,27,31,32)/t14?,15-/m0/s1
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0.00280n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028536
PNG
(4-(Carboxymethyl-carbamoyl)-2-{4-[(2,4-diamino-pte...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N9O6/c1-31(10-12-8-26-19-17(27-12)18(23)29-22(24)30-19)13-4-2-11(3-5-13)20(35)28-14(21(36)37)6-7-15(32)25-9-16(33)34/h2-5,8,14H,6-7,9-10H2,1H3,(H,25,32)(H,28,35)(H,33,34)(H,36,37)(H4,23,24,26,29,30)
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0.00290n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028605
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-propyl-ami...)
Show SMILES CCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H26N8O5/c1-2-9-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-5-3-12(4-6-14)20(33)27-15(21(34)35)7-8-16(31)32/h3-6,10,15H,2,7-9,11H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
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0.00300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L1210 dihydrofolate reductase in rodent neoplastic cells


J Med Chem 25: 877-80 (1982)


BindingDB Entry DOI: 10.7270/Q23F4Q6X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028541
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CCCCCNC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C25H33N9O4/c1-3-4-5-12-28-19(35)11-10-18(24(37)38)31-23(36)15-6-8-17(9-7-15)34(2)14-16-13-29-22-20(30-16)21(26)32-25(27)33-22/h6-9,13,18H,3-5,10-12,14H2,1-2H3,(H,28,35)(H,31,36)(H,37,38)(H4,26,27,29,32,33)
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0.00350n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028531
PNG
(4-Benzylcarbamoyl-2-{4-[(2,4-diamino-pteridin-6-yl...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)NCc1ccccc1)C(O)=O
Show InChI InChI=1S/C27H29N9O4/c1-36(15-18-14-31-24-22(32-18)23(28)34-27(29)35-24)19-9-7-17(8-10-19)25(38)33-20(26(39)40)11-12-21(37)30-13-16-5-3-2-4-6-16/h2-10,14,20H,11-13,15H2,1H3,(H,30,37)(H,33,38)(H,39,40)(H4,28,29,31,34,35)
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0.00360n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028538
PNG
(CHEMBL293147 | derivative of methotrexate)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C25H29N9O8/c1-34(11-13-10-28-21-19(29-13)20(26)32-25(27)33-21)14-4-2-12(3-5-14)22(38)31-16(24(41)42)6-8-17(35)30-15(23(39)40)7-9-18(36)37/h2-5,10,15-16H,6-9,11H2,1H3,(H,30,35)(H,31,38)(H,36,37)(H,39,40)(H,41,42)(H4,26,27,28,32,33)/t15-,16?/m0/s1
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0.00370n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028540
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(C)C(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C22H27N9O4/c1-30(2)16(32)9-8-15(21(34)35)27-20(33)12-4-6-14(7-5-12)31(3)11-13-10-25-19-17(26-13)18(23)28-22(24)29-19/h4-7,10,15H,8-9,11H2,1-3H3,(H,27,33)(H,34,35)(H4,23,24,25,28,29)
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0.00390n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
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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0.00400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L1210 dihydrofolate reductase in rodent neoplastic cells


J Med Chem 25: 877-80 (1982)


BindingDB Entry DOI: 10.7270/Q23F4Q6X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50026389
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCNC(N)=O)C(O)=O
Show InChI InChI=1S/C20H24N10O4/c1-30(9-11-8-25-16-14(26-11)15(21)28-19(22)29-16)12-4-2-10(3-5-12)17(31)27-13(18(32)33)6-7-24-20(23)34/h2-5,8,13H,6-7,9H2,1H3,(H,27,31)(H,32,33)(H3,23,24,34)(H4,21,22,25,28,29)
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0.00400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice


J Med Chem 28: 1016-25 (1985)


BindingDB Entry DOI: 10.7270/Q2BP01TS
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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0.00430n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
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



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L1210 dihydrofolate reductase in rodent neoplastic cells


J Med Chem 25: 877-80 (1982)


BindingDB Entry DOI: 10.7270/Q23F4Q6X
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



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice


J Med Chem 28: 1016-25 (1985)


BindingDB Entry DOI: 10.7270/Q2BP01TS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028603
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-prop-2-yny...)
Show SMILES Nc1nc(N)c2nc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C22H22N8O5/c1-2-9-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-5-3-12(4-6-14)20(33)27-15(21(34)35)7-8-16(31)32/h1,3-6,10,15H,7-9,11H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
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0.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L1210 dihydrofolate reductase in rodent neoplastic cells


J Med Chem 25: 877-80 (1982)


BindingDB Entry DOI: 10.7270/Q23F4Q6X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50016323
PNG
(2-{4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidin...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-11-13(9-25-19-17(11)18(23)27-22(24)28-19)10-29(2)14-5-3-12(4-6-14)20(32)26-15(21(33)34)7-8-16(30)31/h3-6,9,15H,7-8,10H2,1-2H3,(H,26,32)(H,30,31)(H,33,34)(H4,23,24,25,27,28)
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2.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory effect on dihydrofolate reductase (DHFR) from L1210 cells at Inhibitory constant (n=3)


J Med Chem 29: 1080-7 (1986)


BindingDB Entry DOI: 10.7270/Q2416XMQ
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM4707
PNG
(3-(2,2-diaminoimino)-4-methylcarboxamidobenzoate |...)
Show SMILES [#6]-[#6](=O)-[#7]-c1ccc(cc1\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C10H12N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4H,1H3,(H,13,15)(H,16,17)(H4,11,12,14)
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Article
PubMed
2.5n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase.


J Med Chem 42: 2332-43 (1999)


Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50016324
PNG
(2-{4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidin...)
Show SMILES CCN(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H27N7O5/c1-3-30(11-14-10-26-20-18(12(14)2)19(24)28-23(25)29-20)15-6-4-13(5-7-15)21(33)27-16(22(34)35)8-9-17(31)32/h4-7,10,16H,3,8-9,11H2,1-2H3,(H,27,33)(H,31,32)(H,34,35)(H4,24,25,26,28,29)
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2.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory effect on dihydrofolate reductase (DHFR) from L1210 cells at Inhibitory constant (n=3)


J Med Chem 29: 1080-7 (1986)


BindingDB Entry DOI: 10.7270/Q2416XMQ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50016326
PNG
(2-{4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidin...)
Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C21H23N7O5/c1-10-12(9-25-18-16(10)17(22)27-21(23)28-18)8-24-13-4-2-11(3-5-13)19(31)26-14(20(32)33)6-7-15(29)30/h2-5,9,14,24H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,25,27,28)
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2.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory effect on dihydrofolate reductase (DHFR) from L1210 cells at Inhibitory constant (n=3)


J Med Chem 29: 1080-7 (1986)


BindingDB Entry DOI: 10.7270/Q2416XMQ
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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3.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory effect on dihydrofolate reductase (DHFR) from L1210 cells at Inhibitory constant (n=3)


J Med Chem 29: 1080-7 (1986)


BindingDB Entry DOI: 10.7270/Q2416XMQ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50016325
PNG
(2-{4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmeth...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c21-16-13-7-10(9-24-17(13)27-20(22)26-16)8-23-12-3-1-11(2-4-12)18(30)25-14(19(31)32)5-6-15(28)29/h1-4,7,9,14,23H,5-6,8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,24,26,27)
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3.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory effect on dihydrofolate reductase (DHFR) from L1210 cells at Inhibitory constant (n=3)


J Med Chem 29: 1080-7 (1986)


BindingDB Entry DOI: 10.7270/Q2416XMQ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50026392
PNG
(2-[3-(2-Carboxy-2-{4-[(2,4-diamino-pteridin-6-ylme...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CNC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H28N10O8/c1-34(10-12-8-27-19-17(29-12)18(25)32-23(26)33-19)13-4-2-11(3-5-13)20(37)30-15(22(40)41)9-28-24(42)31-14(21(38)39)6-7-16(35)36/h2-5,8,14-15H,6-7,9-10H2,1H3,(H,30,37)(H,35,36)(H,38,39)(H,40,41)(H2,28,31,42)(H4,25,26,27,32,33)
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4.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice


J Med Chem 28: 1016-25 (1985)


BindingDB Entry DOI: 10.7270/Q2BP01TS
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50026399
PNG
(3-(4-Chloro-benzoylamino)-2-{4-[(2,4-diamino-pteri...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CNC(=O)c1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C25H24ClN9O4/c1-35(12-16-10-29-21-19(31-16)20(27)33-25(28)34-21)17-8-4-14(5-9-17)23(37)32-18(24(38)39)11-30-22(36)13-2-6-15(26)7-3-13/h2-10,18H,11-12H2,1H3,(H,30,36)(H,32,37)(H,38,39)(H4,27,28,29,33,34)
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice


J Med Chem 28: 1016-25 (1985)


BindingDB Entry DOI: 10.7270/Q2BP01TS
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50016322
PNG
(2-{4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmeth...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H23N7O5/c1-28(10-11-8-14-17(22)26-21(23)27-18(14)24-9-11)13-4-2-12(3-5-13)19(31)25-15(20(32)33)6-7-16(29)30/h2-5,8-9,15H,6-7,10H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,22,23,24,26,27)
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5.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory effect on dihydrofolate reductase (DHFR) from L1210 cells at Inhibitory constant (n=3)


J Med Chem 29: 1080-7 (1986)


BindingDB Entry DOI: 10.7270/Q2416XMQ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50026391
PNG
(5-(4-Chloro-benzoylamino)-2-{4-[(2,4-diamino-pteri...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCNC(=O)c1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H28ClN9O4/c1-37(14-18-13-32-23-21(33-18)22(29)35-27(30)36-23)19-10-6-16(7-11-19)25(39)34-20(26(40)41)3-2-12-31-24(38)15-4-8-17(28)9-5-15/h4-11,13,20H,2-3,12,14H2,1H3,(H,31,38)(H,34,39)(H,40,41)(H4,29,30,32,35,36)
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5.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice


J Med Chem 28: 1016-25 (1985)


BindingDB Entry DOI: 10.7270/Q2BP01TS
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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5.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory effect on dihydrofolate reductase (DHFR) from L1210 cells at Inhibitory constant (n=3)


J Med Chem 29: 1080-7 (1986)


BindingDB Entry DOI: 10.7270/Q2416XMQ
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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5.5n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Evaluated for inhibition of dihydrofolate reductase (DHFR) isolated from L1210 cells


J Med Chem 31: 2164-9 (1988)


BindingDB Entry DOI: 10.7270/Q25H7F8Z
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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5.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 1016-25 (1985)


BindingDB Entry DOI: 10.7270/Q2BP01TS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50026402
PNG
(4-(4-Chloro-benzoylamino)-2-{4-[(2,4-diamino-pteri...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCNC(=O)c1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H26ClN9O4/c1-36(13-17-12-31-22-20(32-17)21(28)34-26(29)35-22)18-8-4-15(5-9-18)24(38)33-19(25(39)40)10-11-30-23(37)14-2-6-16(27)7-3-14/h2-9,12,19H,10-11,13H2,1H3,(H,30,37)(H,33,38)(H,39,40)(H4,28,29,31,34,35)
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6.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice


J Med Chem 28: 1016-25 (1985)


BindingDB Entry DOI: 10.7270/Q2BP01TS
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Bos taurus (bovine))
BDBM50046234
PNG
(2-Amino-7-benzyl-3,4a,5,7a-tetrahydro-pyrrolo[3,2-...)
Show SMILES Nc1nc2C(Cc3ccccc3)CNc2c(=O)[nH]1
Show InChI InChI=1S/C13H14N4O/c14-13-16-10-9(6-8-4-2-1-3-5-8)7-15-11(10)12(18)17-13/h1-5,9,15H,6-7H2,(H3,14,16,17,18)
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12n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate


J Med Chem 36: 55-69 (1993)


BindingDB Entry DOI: 10.7270/Q2B27TCX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50026398
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CNC(=O)NCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C20H24N10O4/c1-23-20(34)25-8-13(18(32)33)27-17(31)10-3-5-12(6-4-10)30(2)9-11-7-24-16-14(26-11)15(21)28-19(22)29-16/h3-7,13H,8-9H2,1-2H3,(H,27,31)(H,32,33)(H2,23,25,34)(H4,21,22,24,28,29)
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14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice


J Med Chem 28: 1016-25 (1985)


BindingDB Entry DOI: 10.7270/Q2BP01TS
More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Bos taurus (bovine))
BDBM50046239
PNG
(2-Amino-9-thiophen-3-ylmethyl-1,9-dihydro-purin-6-...)
Show SMILES Nc1nc2C(Cc3ccsc3)CNc2c(=O)[nH]1
Show InChI InChI=1S/C11H12N4OS/c12-11-14-8-7(3-6-1-2-17-5-6)4-13-9(8)10(16)15-11/h1-2,5,7,13H,3-4H2,(H3,12,14,15,16)
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15n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 1 mM phosphate


J Med Chem 36: 55-69 (1993)


BindingDB Entry DOI: 10.7270/Q2B27TCX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028604
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-octyl-amin...)
Show SMILES CCCCCCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C27H36N8O5/c1-2-3-4-5-6-7-14-35(16-18-15-30-24-22(31-18)23(28)33-27(29)34-24)19-10-8-17(9-11-19)25(38)32-20(26(39)40)12-13-21(36)37/h8-11,15,20H,2-7,12-14,16H2,1H3,(H,32,38)(H,36,37)(H,39,40)(H4,28,29,30,33,34)
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18n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L1210 dihydrofolate reductase in rodent neoplastic cells


J Med Chem 25: 877-80 (1982)


BindingDB Entry DOI: 10.7270/Q23F4Q6X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50022738
PNG
(2-{4-[2-(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimid...)
Show SMILES Cc1c(CCc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C22H24N6O5/c1-11-14(10-25-19-17(11)18(23)27-22(24)28-19)7-4-12-2-5-13(6-3-12)20(31)26-15(21(32)33)8-9-16(29)30/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,23,24,25,27,28)
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28n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Evaluated for inhibition of dihydrofolate reductase (DHFR) isolated from L1210 cells


J Med Chem 31: 2164-9 (1988)


BindingDB Entry DOI: 10.7270/Q25H7F8Z
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50026394
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CNC(N)=O)C(O)=O
Show InChI InChI=1S/C19H22N10O4/c1-29(8-10-6-23-15-13(25-10)14(20)27-18(21)28-15)11-4-2-9(3-5-11)16(30)26-12(17(31)32)7-24-19(22)33/h2-6,12H,7-8H2,1H3,(H,26,30)(H,31,32)(H3,22,24,33)(H4,20,21,23,27,28)
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35n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice


J Med Chem 28: 1016-25 (1985)


BindingDB Entry DOI: 10.7270/Q2BP01TS
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Bos taurus (bovine))
BDBM50046215
PNG
(2,8-Diamino-9-thiophen-2-ylmethyl-1,9-dihydro-puri...)
Show SMILES NC1Nc2c(nc(N)[nH]c2=O)N1Cc1cccs1
Show InChI InChI=1S/C10H12N6OS/c11-9-14-7-6(8(17)15-9)13-10(12)16(7)4-5-2-1-3-18-5/h1-3,10,13H,4,12H2,(H3,11,14,15,17)
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45n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate


J Med Chem 36: 55-69 (1993)


BindingDB Entry DOI: 10.7270/Q2B27TCX
More data for this
Ligand-Target Pair
Purine-nucleoside phosphorylase


(Rattus norvegicus)
BDBM50039551
PNG
(CHEMBL13448 | [5-(2-Amino-6-oxo-1,6-dihydro-purin-...)
Show SMILES CC(C)(CCn1cnc2c1nc(N)[nH]c2=O)CCP(O)(O)=O
Show InChI InChI=1S/C12H20N5O4P/c1-12(2,4-6-22(19,20)21)3-5-17-7-14-8-9(17)15-11(13)16-10(8)18/h7H,3-6H2,1-2H3,(H2,19,20,21)(H3,13,15,16,18)
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45n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)


J Med Chem 37: 2477-80 (1994)


BindingDB Entry DOI: 10.7270/Q21G0K9T
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Bos taurus (bovine))
BDBM50046215
PNG
(2,8-Diamino-9-thiophen-2-ylmethyl-1,9-dihydro-puri...)
Show SMILES NC1Nc2c(nc(N)[nH]c2=O)N1Cc1cccs1
Show InChI InChI=1S/C10H12N6OS/c11-9-14-7-6(8(17)15-9)13-10(12)16(7)4-5-2-1-3-18-5/h1-3,10,13H,4,12H2,(H3,11,14,15,17)
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90n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate


J Med Chem 36: 55-69 (1993)


BindingDB Entry DOI: 10.7270/Q2B27TCX
More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Bos taurus (bovine))
BDBM50046234
PNG
(2-Amino-7-benzyl-3,4a,5,7a-tetrahydro-pyrrolo[3,2-...)
Show SMILES Nc1nc2C(Cc3ccccc3)CNc2c(=O)[nH]1
Show InChI InChI=1S/C13H14N4O/c14-13-16-10-9(6-8-4-2-1-3-5-8)7-15-11(10)12(18)17-13/h1-5,9,15H,6-7H2,(H3,14,16,17,18)
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100n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate


J Med Chem 36: 55-69 (1993)


BindingDB Entry DOI: 10.7270/Q2B27TCX
More data for this
Ligand-Target Pair
Purine-nucleoside phosphorylase


(Rattus norvegicus)
BDBM50022243
PNG
(2,8-Diamino-1,9-dihydro-purin-6-one | 8-AMINOGUANI...)
Show SMILES Nc1nc2nc(N)[nH]c(=O)c2[nH]1
Show InChI InChI=1S/C5H6N6O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H6,6,7,8,9,10,11,12)
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100n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)


J Med Chem 37: 2477-80 (1994)


BindingDB Entry DOI: 10.7270/Q21G0K9T
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50039559
PNG
(CHEMBL267803 | [5-(2-Amino-6-oxo-1,6-dihydro-purin...)
Show SMILES Nc1nc2n(CCCCCP(O)(O)=O)cnc2c(=O)[nH]1
Show InChI InChI=1S/C10H16N5O4P/c11-10-13-8-7(9(16)14-10)12-6-15(8)4-2-1-3-5-20(17,18)19/h6H,1-5H2,(H2,17,18,19)(H3,11,13,14,16)
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170n/an/an/an/an/an/an/an/a



Ciba-Geigy Corporation

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytic PNP (purine nucleoside phosphorylase) in 1 mM phosphate


J Med Chem 37: 1109-14 (1994)


BindingDB Entry DOI: 10.7270/Q2348JFD
More data for this
Ligand-Target Pair
Purine-nucleoside phosphorylase


(Rattus norvegicus)
BDBM50039559
PNG
(CHEMBL267803 | [5-(2-Amino-6-oxo-1,6-dihydro-purin...)
Show SMILES Nc1nc2n(CCCCCP(O)(O)=O)cnc2c(=O)[nH]1
Show InChI InChI=1S/C10H16N5O4P/c11-10-13-8-7(9(16)14-10)12-6-15(8)4-2-1-3-5-20(17,18)19/h6H,1-5H2,(H2,17,18,19)(H3,11,13,14,16)
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170n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)


J Med Chem 37: 2477-80 (1994)


BindingDB Entry DOI: 10.7270/Q21G0K9T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028534
PNG
(CHEMBL298807 | derivative of methotrexate)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C25H29N9O8/c1-34(11-13-10-28-21-19(29-13)20(26)32-25(27)33-21)14-4-2-12(3-5-14)22(39)30-15(6-8-17(35)36)23(40)31-16(24(41)42)7-9-18(37)38/h2-5,10,15-16H,6-9,11H2,1H3,(H,30,39)(H,31,40)(H,35,36)(H,37,38)(H,41,42)(H4,26,27,28,32,33)/t15?,16-/m0/s1
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170n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Purine-nucleoside phosphorylase


(Rattus norvegicus)
BDBM50005799
PNG
(2,8-Diamino-9-benzyl-1,9-dihydro-purin-6-one | CHE...)
Show SMILES Nc1nc2c(nc(N)[nH]c2=O)n1Cc1ccccc1
Show InChI InChI=1S/C12H12N6O/c13-11-16-9-8(10(19)17-11)15-12(14)18(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,14,15)(H3,13,16,17,19)
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200n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)


J Med Chem 37: 2477-80 (1994)


BindingDB Entry DOI: 10.7270/Q21G0K9T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028535
PNG
(CHEMBL55797 | derivative of methotrexate)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H27N9O8/c1-33(10-12-9-27-20-18(28-12)19(25)31-24(26)32-20)13-4-2-11(3-5-13)21(38)29-14(6-7-16(34)35)22(39)30-15(23(40)41)8-17(36)37/h2-5,9,14-15H,6-8,10H2,1H3,(H,29,38)(H,30,39)(H,34,35)(H,36,37)(H,40,41)(H4,25,26,27,31,32)/t14?,15-/m0/s1
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208n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028537
PNG
(4-(Carboxymethyl-carbamoyl)-4-{4-[(2,4-diamino-pte...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C22H25N9O6/c1-31(10-12-8-25-19-17(27-12)18(23)29-22(24)30-19)13-4-2-11(3-5-13)20(36)28-14(6-7-15(32)33)21(37)26-9-16(34)35/h2-5,8,14H,6-7,9-10H2,1H3,(H,26,37)(H,28,36)(H,32,33)(H,34,35)(H4,23,24,25,29,30)
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208n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Purine-nucleoside phosphorylase


(Rattus norvegicus)
BDBM50039552
PNG
(CHEMBL267312 | [3,3-Dimethyl-5-(6-oxo-1,6-dihydro-...)
Show SMILES CC(C)(CCn1cnc2c1nc[nH]c2=O)CCP(O)(O)=O
Show InChI InChI=1S/C12H19N4O4P/c1-12(2,4-6-21(18,19)20)3-5-16-8-15-9-10(16)13-7-14-11(9)17/h7-8H,3-6H2,1-2H3,(H,13,14,17)(H2,18,19,20)
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210n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)


J Med Chem 37: 2477-80 (1994)


BindingDB Entry DOI: 10.7270/Q21G0K9T
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50039552
PNG
(CHEMBL267312 | [3,3-Dimethyl-5-(6-oxo-1,6-dihydro-...)
Show SMILES CC(C)(CCn1cnc2c1nc[nH]c2=O)CCP(O)(O)=O
Show InChI InChI=1S/C12H19N4O4P/c1-12(2,4-6-21(18,19)20)3-5-16-8-15-9-10(16)13-7-14-11(9)17/h7-8H,3-6H2,1-2H3,(H,13,14,17)(H2,18,19,20)
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210n/an/an/an/an/an/an/an/a



Ciba-Geigy Corporation

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytic PNP (purine nucleoside phosphorylase) in 1 mM phosphate


J Med Chem 37: 1109-14 (1994)


BindingDB Entry DOI: 10.7270/Q2348JFD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028532
PNG
(4-Carbamoyl-4-{4-[(2,4-diamino-pteridin-6-ylmethyl...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(N)=O
Show InChI InChI=1S/C20H23N9O4/c1-29(9-11-8-24-18-15(25-11)16(21)27-20(23)28-18)12-4-2-10(3-5-12)19(33)26-13(17(22)32)6-7-14(30)31/h2-5,8,13H,6-7,9H2,1H3,(H2,22,32)(H,26,33)(H,30,31)(H4,21,23,24,27,28)
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460n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50022741
PNG
((5RS, 6RS) 2-{4-[2-(2-Amino-5-methyl-4-oxo-3,4,5,6...)
Show SMILES CC1C(CCc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12
Show InChI InChI=1S/C22H27N5O6/c1-11-14(10-24-18-17(11)20(31)27-22(23)26-18)7-4-12-2-5-13(6-3-12)19(30)25-15(21(32)33)8-9-16(28)29/h2-3,5-6,11,14-15H,4,7-10H2,1H3,(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



Southern Research Institute

Curated by ChEMBL


Assay Description
Evaluated for inhibition of dihydrofolate reductase (DHFR) isolated from L1210 cells


J Med Chem 31: 2164-9 (1988)


BindingDB Entry DOI: 10.7270/Q25H7F8Z
More data for this
Ligand-Target Pair
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