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Compile Data Set for Download or QSAR

Found 107 hits with Last Name = 'benkovic' and Initial = 'sj'   
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))
BDBM50130312
PNG
(4-[12-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylm...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)NCCCCCCCCCCCCNC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O)C(O)=O
Show InChI InChI=1S/C52H68N18O8/c1-69(29-33-27-59-45-41(61-33)43(53)65-51(55)67-45)35-17-13-31(14-18-35)47(73)63-37(49(75)76)21-23-39(71)57-25-11-9-7-5-3-4-6-8-10-12-26-58-40(72)24-22-38(50(77)78)64-48(74)32-15-19-36(20-16-32)70(2)30-34-28-60-46-42(62-34)44(54)66-52(56)68-46/h13-20,27-28,37-38H,3-12,21-26,29-30H2,1-2H3,(H,57,71)(H,58,72)(H,63,73)(H,64,74)(H,75,76)(H,77,78)(H4,53,55,59,65,67)(H4,54,56,60,66,68)
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0.0180n/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
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50130313
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(O)=O)C(O)=O
Show InChI InChI=1S/C19H20N8O5/c1-27(8-10-7-22-16-14(23-10)15(20)25-19(21)26-16)11-4-2-9(3-5-11)17(30)24-12(18(31)32)6-13(28)29/h2-5,7,12H,6,8H2,1H3,(H,24,30)(H,28,29)(H,31,32)(H4,20,21,22,25,26)
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0.0330n/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
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


(Mus musculus (Mouse))
BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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0.0600n/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
Dihydrofolate reductase


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.190n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic dissociation constant of compound for mutant T46S E. coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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0.810n/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
Dihydrofolate reductase


(Escherichia coli)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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1.20n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for mutant S108 N plasmodium falciparum i dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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2n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for plasmodium falciparum dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Escherichia coli)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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5.20n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Dissociation rate constant of compound for mutant T46N Escherichia coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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10n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Dissociation rate constant of compound for mutant T46A Escherichia coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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20n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for mutant T46S E. coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


BindingDB Entry DOI: 10.7270/Q20Z728B
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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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)
Dihydrofolate reductase


(Escherichia coli)
BDBM50022831
PNG
(6,7-Dimethyl-pteridine-2,4-diamine | CHEMBL29143)
Show SMILES Cc1nc2nc(N)nc(N)c2nc1C
Show InChI InChI=1S/C8H10N6/c1-3-4(2)12-7-5(11-3)6(9)13-8(10)14-7/h1-2H3,(H4,9,10,12,13,14)
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44n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic Dissociation Constant for compound-Tyr31-dihydrofolate reductase (DHFR) complex at pH 8


J Med Chem 31: 129-37 (1988)


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


(Escherichia coli)
BDBM50022831
PNG
(6,7-Dimethyl-pteridine-2,4-diamine | CHEMBL29143)
Show SMILES Cc1nc2nc(N)nc(N)c2nc1C
Show InChI InChI=1S/C8H10N6/c1-3-4(2)12-7-5(11-3)6(9)13-8(10)14-7/h1-2H3,(H4,9,10,12,13,14)
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57n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Inhibition constant for Tyr31-dihydrofolate reductase (DHFR)-NADPH-Compound complex


J Med Chem 31: 129-37 (1988)


BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)
BDBM50367875
PNG
(CHEMBL607957)
Show SMILES Nc1nc2ccc(CN(C(=O)CSCC(=O)NC3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C30H35N6O15PS/c31-30-33-18-6-1-14(9-17(18)27(44)35-30)10-36(16-4-2-15(3-5-16)26(43)32-19(29(45)46)7-8-23(39)40)22(38)13-53-12-21(37)34-28-25(42)24(41)20(51-28)11-50-52(47,48)49/h1-6,9,19-20,24-25,28,41-42H,7-8,10-13H2,(H,32,43)(H,34,37)(H,39,40)(H,45,46)(H2,47,48,49)(H3,31,33,35,44)/t19-,20-,24-,25-,28?/m1/s1
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>100n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition constant against GAR TFase in mice


J Med Chem 32: 937-40 (1989)


BindingDB Entry DOI: 10.7270/Q2RX9CN7
More data for this
Ligand-Target Pair
Phenylalanine-4-hydroxylase


(Rattus norvegicus)
BDBM50028430
PNG
(2-Amino-6-phenyl-7,8-dihydro-3H,6H-pyrimido[5,4-b]...)
Show SMILES Nc1nc2NCC(Sc2c(=O)[nH]1)c1ccccc1
Show InChI InChI=1S/C12H12N4OS/c13-12-15-10-9(11(17)16-12)18-8(6-14-10)7-4-2-1-3-5-7/h1-5,8H,6H2,(H4,13,14,15,16,17)
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200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for competitive binding inhibition against phenylalanine hydroxylase in rat liver


J Med Chem 26: 559-63 (1983)


BindingDB Entry DOI: 10.7270/Q2028QKN
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50130312
PNG
(4-[12-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylm...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)NCCCCCCCCCCCCNC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O)C(O)=O
Show InChI InChI=1S/C52H68N18O8/c1-69(29-33-27-59-45-41(61-33)43(53)65-51(55)67-45)35-17-13-31(14-18-35)47(73)63-37(49(75)76)21-23-39(71)57-25-11-9-7-5-3-4-6-8-10-12-26-58-40(72)24-22-38(50(77)78)64-48(74)32-15-19-36(20-16-32)70(2)30-34-28-60-46-42(62-34)44(54)66-52(56)68-46/h13-20,27-28,37-38H,3-12,21-26,29-30H2,1-2H3,(H,57,71)(H,58,72)(H,63,73)(H,64,74)(H,75,76)(H,77,78)(H4,53,55,59,65,67)(H4,54,56,60,66,68)
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212n/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
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 |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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330n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic Dissociation Constant for compound-Tyr31-dihydrofolate reductase (DHFR) complex at pH 9.5


J Med Chem 31: 129-37 (1988)


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


(Mus musculus (Mouse))
BDBM50130313
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(O)=O)C(O)=O
Show InChI InChI=1S/C19H20N8O5/c1-27(8-10-7-22-16-14(23-10)15(20)25-19(21)26-16)11-4-2-9(3-5-11)17(30)24-12(18(31)32)6-13(28)29/h2-5,7,12H,6,8H2,1H3,(H,24,30)(H,28,29)(H,31,32)(H4,20,21,22,25,26)
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333n/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
AICAR transformylase


(Homo sapiens (Human))
BDBM92374
PNG
(RY Analogue, 14)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(cc1)N(=O)=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](-[#6])=O |r|
Show InChI InChI=1S/C19H29N7O5/c1-3-22-17(28)16(11-13-6-8-14(9-7-13)26(30)31)25-18(29)15(24-12(2)27)5-4-10-23-19(20)21/h6-9,15-16H,3-5,10-11H2,1-2H3,(H,22,28)(H,24,27)(H,25,29)(H4,20,21,23)/t15-,16-/m0/s1
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685 -35.2n/an/an/an/an/an/a25



University of Southampton



Assay Description
Enzyme inhibition using aminoimidazole carboxamide ribonucleotide transformylase/inosine monophosphate cyclohydrolase (ATIC).


Chembiochem 13: 1628-34 (2012)


Article DOI: 10.1002/cbic.201200279
BindingDB Entry DOI: 10.7270/Q2P26WQZ
More data for this
Ligand-Target Pair
Leucyl-tRNA synthetase, cytoplasmic


(Saccharomyces cerevisiae S288c)
BDBM50370987
PNG
(TAVABOROLE)
Show SMILES OB1OCc2cc(F)ccc12
Show InChI InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2
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1.85E+3n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Saccharomyces cerevisiae cytoplasmic leucyl-tRNA synthetase after 20 mins


Science 316: 1759-1761 (2007)


Article DOI: 10.1126/science.1142189
BindingDB Entry DOI: 10.7270/Q2P84CQ2
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 |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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2.40E+3 -32.1n/an/an/an/an/a5.525



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)


BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM92376
PNG
(RY Analogue, 17)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(cc1)N(=O)=O)-[#7](-[#6])-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](-[#6])=O |r|
Show InChI InChI=1S/C20H31N7O5/c1-4-23-18(29)17(12-14-7-9-15(10-8-14)27(31)32)26(3)19(30)16(25-13(2)28)6-5-11-24-20(21)22/h7-10,16-17H,4-6,11-12H2,1-3H3,(H,23,29)(H,25,28)(H4,21,22,24)/t16-,17-/m0/s1
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2.50E+3 -32.0n/an/an/an/an/an/a25



University of Southampton



Assay Description
Enzyme inhibition using aminoimidazole carboxamide ribonucleotide transformylase/inosine monophosphate cyclohydrolase (ATIC).


Chembiochem 13: 1628-34 (2012)


Article DOI: 10.1002/cbic.201200279
BindingDB Entry DOI: 10.7270/Q2P26WQZ
More data for this
Ligand-Target Pair
Phenylalanine-4-hydroxylase


(Rattus norvegicus)
BDBM50028428
PNG
(2,6-Diamino-5-phenylsulfanyl-3H-pyrimidin-4-one | ...)
Show SMILES Nc1nc(N)c(Sc2ccccc2)c(=O)[nH]1
Show InChI InChI=1S/C10H10N4OS/c11-8-7(9(15)14-10(12)13-8)16-6-4-2-1-3-5-6/h1-5H,(H5,11,12,13,14,15)
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4.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for competitive binding inhibition against phenylalanine hydroxylase in rat liver


J Med Chem 26: 559-63 (1983)


BindingDB Entry DOI: 10.7270/Q2028QKN
More data for this
Ligand-Target Pair
Phenylalanine-4-hydroxylase


(Rattus norvegicus)
BDBM50028426
PNG
(2-Amino-5-oxo-6-phenyl-5,6,7,8-tetrahydro-3H-5lamb...)
Show SMILES Nc1nc2NC=C(c3ccccc3)S(=O)c2c(=O)[nH]1 |t:5|
Show InChI InChI=1S/C12H11N4O2S/c13-12-15-10-9(11(17)16-12)19(18)8(6-14-10)7-4-2-1-3-5-7/h1-6,18H,(H4,13,14,15,16,17)
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7.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for competitive binding inhibition against phenylalanine hydroxylase in rat liver


J Med Chem 26: 559-63 (1983)


BindingDB Entry DOI: 10.7270/Q2028QKN
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50022831
PNG
(6,7-Dimethyl-pteridine-2,4-diamine | CHEMBL29143)
Show SMILES Cc1nc2nc(N)nc(N)c2nc1C
Show InChI InChI=1S/C8H10N6/c1-3-4(2)12-7-5(11-3)6(9)13-8(10)14-7/h1-2H3,(H4,9,10,12,13,14)
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9.10E+3n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


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


J Med Chem 31: 129-37 (1988)


BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50089572
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CN(Cc3ccc(F)c(c3)[N+]([O-])=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H25FN6O8/c29-20-7-1-16(12-23(20)35(42)43)14-34(13-15-2-8-21-19(11-15)26(39)33-28(30)32-21)18-5-3-17(4-6-18)25(38)31-22(27(40)41)9-10-24(36)37/h1-8,11-12,22H,9-10,13-14H2,(H,31,38)(H,36,37)(H,40,41)(H3,30,32,33,39)
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1.70E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Aminoimidazole carboxamide ribonucleotide transformylase


Bioorg Med Chem Lett 10: 1471-5 (2000)


BindingDB Entry DOI: 10.7270/Q2GM86HD
More data for this
Ligand-Target Pair
Leucyl-tRNA synthetase, cytoplasmic


(Saccharomyces cerevisiae S288c)
BDBM50370987
PNG
(TAVABOROLE)
Show SMILES OB1OCc2cc(F)ccc12
Show InChI InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2
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3.14E+4n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Saccharomyces cerevisiae cytoplasmic leucyl-tRNA synthetase after 2 mins


Science 316: 1759-1761 (2007)


Article DOI: 10.1126/science.1142189
BindingDB Entry DOI: 10.7270/Q2P84CQ2
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50089585
PNG
(2,6-Diamino-5-[2-(4,5-difluoro-2-nitro-phenylamino...)
Show SMILES Nc1nc(N)c(CCNc2cc(F)c(F)cc2[N+]([O-])=O)c(=O)[nH]1
Show InChI InChI=1S/C12H12F2N6O3/c13-6-3-8(9(20(22)23)4-7(6)14)17-2-1-5-10(15)18-12(16)19-11(5)21/h3-4,17H,1-2H2,(H5,15,16,18,19,21)
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3.50E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Glycinamide ribonucleotide transformylase (GAR Tfase) after 3 min at 250 uM


Bioorg Med Chem Lett 10: 1471-5 (2000)


BindingDB Entry DOI: 10.7270/Q2GM86HD
More data for this
Ligand-Target Pair
Phenylalanine-4-hydroxylase


(Rattus norvegicus)
BDBM50028425
PNG
(2-Amino-6-methyl-7,8-dihydro-3H,6H-pyrimido[5,4-b]...)
Show SMILES CC1CNc2nc(N)[nH]c(=O)c2S1
Show InChI InChI=1S/C7H10N4OS/c1-3-2-9-5-4(13-3)6(12)11-7(8)10-5/h3H,2H2,1H3,(H4,8,9,10,11,12)
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3.60E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for competitive binding inhibition against phenylalanine hydroxylase in rat liver


J Med Chem 26: 559-63 (1983)


BindingDB Entry DOI: 10.7270/Q2028QKN
More data for this
Ligand-Target Pair
Methylenetetrahydrofolate dehydrogenase


(Homo sapiens (Human))
BDBM50028981
PNG
(2-{4-[2-(2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahy...)
Show SMILES CN1C(CCNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12 |r|
Show InChI InChI=1S/C21H27N7O6/c1-28-13(10-24-17-16(28)19(32)27-21(22)26-17)8-9-23-12-4-2-11(3-5-12)18(31)25-14(20(33)34)6-7-15(29)30/h2-5,13-14,23H,6-10H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/t13?,14-/m0/s1
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4.10E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for in vitro inhibition of 5,10-Methylene Tetrahydrofolate Cyclohydrolase ,competitive against (+)-L-5,10-methenyltetrahydrofolat...


J Med Chem 24: 1086-8 (1981)


BindingDB Entry DOI: 10.7270/Q2JS9PGG
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50089594
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CN(Cc3ccc(c(F)c3)[N+]([O-])=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H25FN6O8/c29-20-12-16(2-9-23(20)35(42)43)14-34(13-15-1-7-21-19(11-15)26(39)33-28(30)32-21)18-5-3-17(4-6-18)25(38)31-22(27(40)41)8-10-24(36)37/h1-7,9,11-12,22H,8,10,13-14H2,(H,31,38)(H,36,37)(H,40,41)(H3,30,32,33,39)
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4.50E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Glycinamide ribonucleotide transformylase (GAR Tfase)


Bioorg Med Chem Lett 10: 1471-5 (2000)


BindingDB Entry DOI: 10.7270/Q2GM86HD
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50089594
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CN(Cc3ccc(c(F)c3)[N+]([O-])=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H25FN6O8/c29-20-12-16(2-9-23(20)35(42)43)14-34(13-15-1-7-21-19(11-15)26(39)33-28(30)32-21)18-5-3-17(4-6-18)25(38)31-22(27(40)41)8-10-24(36)37/h1-7,9,11-12,22H,8,10,13-14H2,(H,31,38)(H,36,37)(H,40,41)(H3,30,32,33,39)
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5.20E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Aminoimidazole carboxamide ribonucleotide transformylase


Bioorg Med Chem Lett 10: 1471-5 (2000)


BindingDB Entry DOI: 10.7270/Q2GM86HD
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM92372
PNG
(RY Analogue, 12)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(cc1)C#N)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](-[#6])=O |r|
Show InChI InChI=1S/C20H29N7O3/c1-3-24-18(29)17(11-14-6-8-15(12-21)9-7-14)27-19(30)16(26-13(2)28)5-4-10-25-20(22)23/h6-9,16-17H,3-5,10-11H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)(H4,22,23,25)/t16-,17-/m0/s1
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5.60E+4 -24.3n/an/an/an/an/an/a25



University of Southampton



Assay Description
Enzyme inhibition using aminoimidazole carboxamide ribonucleotide transformylase/inosine monophosphate cyclohydrolase (ATIC).


Chembiochem 13: 1628-34 (2012)


Article DOI: 10.1002/cbic.201200279
BindingDB Entry DOI: 10.7270/Q2P26WQZ
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM92373
PNG
(RY Analogue, 13)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(cc1)-[#5](-[#8])-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](-[#6])=O |r|
Show InChI InChI=1S/C19H31BN6O5/c1-3-23-17(28)16(11-13-6-8-14(9-7-13)20(30)31)26-18(29)15(25-12(2)27)5-4-10-24-19(21)22/h6-9,15-16,30-31H,3-5,10-11H2,1-2H3,(H,23,28)(H,25,27)(H,26,29)(H4,21,22,24)/t15-,16-/m0/s1
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5.90E+4 -24.1n/an/an/an/an/an/a25



University of Southampton



Assay Description
Enzyme inhibition using aminoimidazole carboxamide ribonucleotide transformylase/inosine monophosphate cyclohydrolase (ATIC).


Chembiochem 13: 1628-34 (2012)


Article DOI: 10.1002/cbic.201200279
BindingDB Entry DOI: 10.7270/Q2P26WQZ
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM92368
PNG
(RY Analogue, 8)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](-[#6])=O |r|
Show InChI InChI=1S/C19H30N6O4/c1-3-22-17(28)16(11-13-6-8-14(27)9-7-13)25-18(29)15(24-12(2)26)5-4-10-23-19(20)21/h6-9,15-16,27H,3-5,10-11H2,1-2H3,(H,22,28)(H,24,26)(H,25,29)(H4,20,21,23)/t15-,16-/m0/s1
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8.40E+4 -23.3n/an/an/an/an/an/a25



University of Southampton



Assay Description
Enzyme inhibition using aminoimidazole carboxamide ribonucleotide transformylase/inosine monophosphate cyclohydrolase (ATIC).


Chembiochem 13: 1628-34 (2012)


Article DOI: 10.1002/cbic.201200279
BindingDB Entry DOI: 10.7270/Q2P26WQZ
More data for this
Ligand-Target Pair
Phenylalanine-4-hydroxylase


(Rattus norvegicus)
BDBM50028424
PNG
(2-Amino-7,8-dihydro-3H,6H-pyrimido[5,4-b][1,4]thia...)
Show SMILES Nc1nc2NCCSc2c(=O)[nH]1
Show InChI InChI=1S/C6H8N4OS/c7-6-9-4-3(5(11)10-6)12-2-1-8-4/h1-2H2,(H4,7,8,9,10,11)
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8.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for competitive binding inhibition against phenylalanine hydroxylase in rat liver


J Med Chem 26: 559-63 (1983)


BindingDB Entry DOI: 10.7270/Q2028QKN
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM92371
PNG
(RY Analogue, 11)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8]-[#6])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](-[#6])=O |r|
Show InChI InChI=1S/C20H32N6O4/c1-4-23-18(28)17(12-14-7-9-15(30-3)10-8-14)26-19(29)16(25-13(2)27)6-5-11-24-20(21)22/h7-10,16-17H,4-6,11-12H2,1-3H3,(H,23,28)(H,25,27)(H,26,29)(H4,21,22,24)/t16-,17-/m0/s1
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8.70E+4 -23.2n/an/an/an/an/an/a25



University of Southampton



Assay Description
Enzyme inhibition using aminoimidazole carboxamide ribonucleotide transformylase/inosine monophosphate cyclohydrolase (ATIC).


Chembiochem 13: 1628-34 (2012)


Article DOI: 10.1002/cbic.201200279
BindingDB Entry DOI: 10.7270/Q2P26WQZ
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50089572
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CN(Cc3ccc(F)c(c3)[N+]([O-])=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H25FN6O8/c29-20-7-1-16(12-23(20)35(42)43)14-34(13-15-2-8-21-19(11-15)26(39)33-28(30)32-21)18-5-3-17(4-6-18)25(38)31-22(27(40)41)9-10-24(36)37/h1-8,11-12,22H,9-10,13-14H2,(H,31,38)(H,36,37)(H,40,41)(H3,30,32,33,39)
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>1.00E+5n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Glycinamide ribonucleotide transformylase (GAR Tfase)


Bioorg Med Chem Lett 10: 1471-5 (2000)


BindingDB Entry DOI: 10.7270/Q2GM86HD
More data for this
Ligand-Target Pair
Phenylalanine-4-hydroxylase


(Rattus norvegicus)
BDBM50028427
PNG
(2-Amino-6-methyl-5-oxo-5,6,7,8-tetrahydro-3H-5lamb...)
Show SMILES CC1=CNc2nc(N)[nH]c(=O)c2S1=O |t:1|
Show InChI InChI=1S/C7H9N4O2S/c1-3-2-9-5-4(14(3)13)6(12)11-7(8)10-5/h2,13H,1H3,(H4,8,9,10,11,12)
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1.25E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for competitive binding inhibition against phenylalanine hydroxylase in rat liver


J Med Chem 26: 559-63 (1983)


BindingDB Entry DOI: 10.7270/Q2028QKN
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM92370
PNG
(RY Analogue, 10)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(F)cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](-[#6])=O |r|
Show InChI InChI=1S/C19H29FN6O3/c1-3-23-17(28)16(11-13-6-8-14(20)9-7-13)26-18(29)15(25-12(2)27)5-4-10-24-19(21)22/h6-9,15-16H,3-5,10-11H2,1-2H3,(H,23,28)(H,25,27)(H,26,29)(H4,21,22,24)/t15-,16-/m0/s1
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1.35E+5 -22.1n/an/an/an/an/an/a25



University of Southampton



Assay Description
Enzyme inhibition using aminoimidazole carboxamide ribonucleotide transformylase/inosine monophosphate cyclohydrolase (ATIC).


Chembiochem 13: 1628-34 (2012)


Article DOI: 10.1002/cbic.201200279
BindingDB Entry DOI: 10.7270/Q2P26WQZ
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM92375
PNG
(RY Analogue, 16)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7](-[#6])-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](-[#6])=O |r|
Show InChI InChI=1S/C20H32N6O4/c1-4-23-18(29)17(12-14-7-9-15(28)10-8-14)26(3)19(30)16(25-13(2)27)6-5-11-24-20(21)22/h7-10,16-17,28H,4-6,11-12H2,1-3H3,(H,23,29)(H,25,27)(H4,21,22,24)/t16-,17-/m0/s1
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1.45E+5 -21.9n/an/an/an/an/an/a25



University of Southampton



Assay Description
Enzyme inhibition using aminoimidazole carboxamide ribonucleotide transformylase/inosine monophosphate cyclohydrolase (ATIC).


Chembiochem 13: 1628-34 (2012)


Article DOI: 10.1002/cbic.201200279
BindingDB Entry DOI: 10.7270/Q2P26WQZ
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 |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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1.70E+5n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic Dissociation Constant for compound-Phe31-dihydrofolate reductase (DHFR) complex at pH 8.5


J Med Chem 31: 129-37 (1988)


BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM92369
PNG
(RY Analogue, 9)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](-[#6])=O |r|
Show InChI InChI=1S/C19H30N6O3/c1-3-22-17(27)16(12-14-8-5-4-6-9-14)25-18(28)15(24-13(2)26)10-7-11-23-19(20)21/h4-6,8-9,15-16H,3,7,10-12H2,1-2H3,(H,22,27)(H,24,26)(H,25,28)(H4,20,21,23)/t15-,16-/m0/s1
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3.39E+5 -19.8n/an/an/an/an/an/a25



University of Southampton



Assay Description
Enzyme inhibition using aminoimidazole carboxamide ribonucleotide transformylase/inosine monophosphate cyclohydrolase (ATIC).


Chembiochem 13: 1628-34 (2012)


Article DOI: 10.1002/cbic.201200279
BindingDB Entry DOI: 10.7270/Q2P26WQZ
More data for this
Ligand-Target Pair
Phenylalanine-4-hydroxylase


(Rattus norvegicus)
BDBM50028431
PNG
(2-Amino-5-oxo-5,6,7,8-tetrahydro-3H-5lambda*4*-pyr...)
Show SMILES Nc1nc2NC=CS(=O)c2c(=O)[nH]1 |c:5|
Show InChI InChI=1S/C6H7N4O2S/c7-6-9-4-3(5(11)10-6)13(12)2-1-8-4/h1-2,12H,(H4,7,8,9,10,11)
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4.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for competitive binding inhibition against phenylalanine hydroxylase in rat liver


J Med Chem 26: 559-63 (1983)


BindingDB Entry DOI: 10.7270/Q2028QKN
More data for this
Ligand-Target Pair
Phenylalanine-4-hydroxylase


(Rattus norvegicus)
BDBM50028429
PNG
(2-Amino-3,5,6,7-tetrahydro-pyrimido[4,5-b][1,4]thi...)
Show SMILES Nc1nc2SCCNc2c(=O)[nH]1
Show InChI InChI=1S/C6H8N4OS/c7-6-9-4(11)3-5(10-6)12-2-1-8-3/h8H,1-2H2,(H3,7,9,10,11)
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5.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for competitive binding inhibition against phenylalanine hydroxylase in rat liver


J Med Chem 26: 559-63 (1983)


BindingDB Entry DOI: 10.7270/Q2028QKN
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50369444
PNG
(CHEMBL608337)
Show SMILES NC(=O)c1ncn(C2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1C=CC(=O)N(CC1=Nc2c(CC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r,w:22.24,t:29|
Show InChI InChI=1S/C32H36N9O15P/c33-27(47)24-19(41(13-35-24)30-26(46)25(45)20(56-30)12-55-57(52,53)54)8-9-21(42)40(11-15-3-6-17-23(36-15)29(49)39-32(34)38-17)16-4-1-14(2-5-16)28(48)37-18(31(50)51)7-10-22(43)44/h1-2,4-5,8-9,13,18,20,25-26,30,45-46H,3,6-7,10-12H2,(H2,33,47)(H,37,48)(H,43,44)(H,50,51)(H2,52,53,54)(H3,34,38,39,49)/t18-,20+,25+,26+,30?/m0/s1
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n/an/a 125n/an/an/an/an/an/a



The Pennsylvania State University

Curated by ChEMBL


Assay Description
Inhibitory activity against AICAR formyltransferase


J Med Chem 42: 3421-4 (1999)


Article DOI: 10.1021/jm990323+
BindingDB Entry DOI: 10.7270/Q23X879T
More data for this
Ligand-Target Pair
Leucyl-tRNA synthetase, cytoplasmic


(Saccharomyces cerevisiae S288c)
BDBM50370987
PNG
(TAVABOROLE)
Show SMILES OB1OCc2cc(F)ccc12
Show InChI InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2
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n/an/a 2.10E+3n/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Saccharomyces cerevisiae cytoplasmic leucyl-tRNA synthetase assessed as tRNA amino-acylation


Science 316: 1759-1761 (2007)


Article DOI: 10.1126/science.1142189
BindingDB Entry DOI: 10.7270/Q2P84CQ2
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50080319
PNG
(10-Formyl-8-deazafolic acid | CHEMBL114215)
Show SMILES Nc1nc2CCC(CN(C=O)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:29|
Show InChI InChI=1S/C21H22N6O7/c22-21-25-14-6-3-12(23-17(14)19(32)26-21)9-27(10-28)13-4-1-11(2-5-13)18(31)24-15(20(33)34)7-8-16(29)30/h1-2,4-5,10,15H,3,6-9H2,(H,24,31)(H,29,30)(H,33,34)(H3,22,25,26,32)/t15-/m1/s1
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n/an/a 6.40E+3n/an/an/an/an/an/a



The Pennsylvania State University

Curated by ChEMBL


Assay Description
Inhibitory activity against AICAR formyltransferase


J Med Chem 42: 3421-4 (1999)


Article DOI: 10.1021/jm990323+
BindingDB Entry DOI: 10.7270/Q23X879T
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM22579
PNG
(AICAR | Aminoimidazole-4-carboxamide ribonucleotid...)
Show SMILES NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N
Show InChI InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



The Pennsylvania State University

Curated by ChEMBL


Assay Description
Inhibitory activity against AICAR formyltransferase


J Med Chem 42: 3421-4 (1999)


Article DOI: 10.1021/jm990323+
BindingDB Entry DOI: 10.7270/Q23X879T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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