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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 338.2
BDBM22579
Purchase
Wt: 406.4
BDBM92368
Wt: 390.4
BDBM92369
Wt: 408.4
BDBM92370
Wt: 420.5
BDBM92371
Wt: 415.4
BDBM92372
Wt: 420.5
BDBM92375
Wt: 243.2
BDBM50003057
Wt: 428.3
BDBM50041179
Wt: 342.3
BDBM50158379
Purchase
Wt: 421.4
BDBM50158380
Wt: 430.3
BDBM50158387
Wt: 342.3
BDBM50158388
Wt: 349.3
BDBM50158390
Wt: 341.3
BDBM50374377
Displayed 1 to 15 (of 62 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 36 hits in this display   
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
AICAR transformylase


(Homo sapiens (Human))
BDBM92372
PNG
(RY Analogue, 12)
Show SMILES CCNC(=O)[C@H](Cc1ccc(cc1)C#N)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O
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))
BDBM92368
PNG
(RY Analogue, 8)
Show SMILES CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O
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
AICAR transformylase


(Homo sapiens (Human))
BDBM92371
PNG
(RY Analogue, 11)
Show SMILES CCNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O
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))
BDBM50374377
PNG
(CHEMBL273174)
Show SMILES Nc1nc(N)c(CCCCCC(=O)c2nc3ccccc3o2)c(=O)[nH]1
Show InChI InChI=1S/C17H19N5O3/c18-14-10(15(24)22-17(19)21-14)6-2-1-3-8-12(23)16-20-11-7-4-5-9-13(11)25-16/h4-5,7,9H,1-3,6,8H2,(H5,18,19,21,22,24)
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>1.00E+5n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human glycinamide ribonucleotide transformylase


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50374377
PNG
(CHEMBL273174)
Show SMILES Nc1nc(N)c(CCCCCC(=O)c2nc3ccccc3o2)c(=O)[nH]1
Show InChI InChI=1S/C17H19N5O3/c18-14-10(15(24)22-17(19)21-14)6-2-1-3-8-12(23)16-20-11-7-4-5-9-13(11)25-16/h4-5,7,9H,1-3,6,8H2,(H5,18,19,21,22,24)
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>1.00E+5n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human aminoimidazole carboxamide transformylase


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM92370
PNG
(RY Analogue, 10)
Show SMILES CCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O
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 CCNC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](CCCN=C(N)N)NC(C)=O
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
AICAR transformylase


(Homo sapiens (Human))
BDBM92369
PNG
(RY Analogue, 9)
Show SMILES CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O
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
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM50158387
PNG
(4-[(3-carboxy-4-hydroxy-1-naphthyl)(oxo)acetyl]-1-...)
Show SMILES OC(=O)c1cc(C(=O)C(=O)c2cc(C(O)=O)c(O)c3ccccc23)c2ccccc2c1O
Show InChI InChI=1S/C24H14O8/c25-19-13-7-3-1-5-11(13)15(9-17(19)23(29)30)21(27)22(28)16-10-18(24(31)32)20(26)14-8-4-2-6-12(14)16/h1-10,25-26H,(H,29,30)(H,31,32)
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n/an/a 150n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human 12-hLO


Bioorg Med Chem 15: 6900-8 (2007)


Article DOI: 10.1016/j.bmc.2007.08.015
BindingDB Entry DOI: 10.7270/Q2Z89D81
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C19H20N6O6/c20-15-14-10(8-31-17(14)25-19(21)24-15)7-22-11-3-1-9(2-4-11)16(28)23-12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,23,28)(H,26,27)(H,29,30)(H4,20,21,24,25)
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n/an/a 450n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in recombinant human


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C19H20N6O6/c20-15-14-10(8-31-17(14)25-19(21)24-15)7-22-11-3-1-9(2-4-11)16(28)23-12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,23,28)(H,26,27)(H,29,30)(H4,20,21,24,25)
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n/an/a 560n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in Lactobacillus casei


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C19H20N6O6/c20-15-14-10(8-31-17(14)25-19(21)24-15)7-22-11-3-1-9(2-4-11)16(28)23-12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,23,28)(H,26,27)(H,29,30)(H4,20,21,24,25)
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n/an/a 700n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of T. gondii Dihydrofolate reductase


J Med Chem 41: 1409-16 (1998)


Article DOI: 10.1021/jm9705420
BindingDB Entry DOI: 10.7270/Q2513XB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C19H20N6O6/c20-15-14-10(8-31-17(14)25-19(21)24-15)7-22-11-3-1-9(2-4-11)16(28)23-12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,23,28)(H,26,27)(H,29,30)(H4,20,21,24,25)
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n/an/a 700n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in Toxoplasma gondii


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C19H20N6O6/c20-15-14-10(8-31-17(14)25-19(21)24-15)7-22-11-3-1-9(2-4-11)16(28)23-12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,23,28)(H,26,27)(H,29,30)(H4,20,21,24,25)
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n/an/a 900n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of P. carinii dihydrofolate reductase


J Med Chem 41: 1409-16 (1998)


Article DOI: 10.1021/jm9705420
BindingDB Entry DOI: 10.7270/Q2513XB9
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C19H20N6O6/c20-15-14-10(8-31-17(14)25-19(21)24-15)7-22-11-3-1-9(2-4-11)16(28)23-12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,23,28)(H,26,27)(H,29,30)(H4,20,21,24,25)
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n/an/a 900n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in Pneumocystis carinii


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C19H20N6O6/c20-15-14-10(8-31-17(14)25-19(21)24-15)7-22-11-3-1-9(2-4-11)16(28)23-12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,23,28)(H,26,27)(H,29,30)(H4,20,21,24,25)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in rat liver


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C19H20N6O6/c20-15-14-10(8-31-17(14)25-19(21)24-15)7-22-11-3-1-9(2-4-11)16(28)23-12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,23,28)(H,26,27)(H,29,30)(H4,20,21,24,25)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase of rat liver


J Med Chem 41: 1409-16 (1998)


Article DOI: 10.1021/jm9705420
BindingDB Entry DOI: 10.7270/Q2513XB9
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50158388
PNG
(4-(1-aminonaphthalene-6-sulfonamido)benzoic acid |...)
Show SMILES Nc1cccc2cc(ccc12)S(=O)(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C17H14N2O4S/c18-16-3-1-2-12-10-14(8-9-15(12)16)24(22,23)19-13-6-4-11(5-7-13)17(20)21/h1-10,19H,18H2,(H,20,21)
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n/an/a 4.10E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AICAR Tfase


J Med Chem 47: 6681-90 (2004)


Article DOI: 10.1021/jm049504o
BindingDB Entry DOI: 10.7270/Q2PZ589Q
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50158380
PNG
(3-(4-amino-2-methyl-phenylazo)-naphthalene-1,5-dis...)
Show SMILES Cc1cc(N)ccc1\N=N\c1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O
Show InChI InChI=1S/C17H15N3O6S2/c1-10-7-11(18)5-6-15(10)20-19-12-8-14-13(17(9-12)28(24,25)26)3-2-4-16(14)27(21,22)23/h2-9H,18H2,1H3,(H,21,22,23)(H,24,25,26)/b20-19+
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n/an/a 7.60E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AICAR Tfase


J Med Chem 47: 6681-90 (2004)


Article DOI: 10.1021/jm049504o
BindingDB Entry DOI: 10.7270/Q2PZ589Q
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50158387
PNG
(4-[(3-carboxy-4-hydroxy-1-naphthyl)(oxo)acetyl]-1-...)
Show SMILES OC(=O)c1cc(C(=O)C(=O)c2cc(C(O)=O)c(O)c3ccccc23)c2ccccc2c1O
Show InChI InChI=1S/C24H14O8/c25-19-13-7-3-1-5-11(13)15(9-17(19)23(29)30)21(27)22(28)16-10-18(24(31)32)20(26)14-8-4-2-6-12(14)16/h1-10,25-26H,(H,29,30)(H,31,32)
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n/an/a 8.80E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AICAR Tfase


J Med Chem 47: 6681-90 (2004)


Article DOI: 10.1021/jm049504o
BindingDB Entry DOI: 10.7270/Q2PZ589Q
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(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 1.20E+4n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry


J Med Chem 52: 2880-98 (2009)


Article DOI: 10.1021/jm900078f
BindingDB Entry DOI: 10.7270/Q2V40V20
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50158387
PNG
(4-[(3-carboxy-4-hydroxy-1-naphthyl)(oxo)acetyl]-1-...)
Show SMILES OC(=O)c1cc(C(=O)C(=O)c2cc(C(O)=O)c(O)c3ccccc23)c2ccccc2c1O
Show InChI InChI=1S/C24H14O8/c25-19-13-7-3-1-5-11(13)15(9-17(19)23(29)30)21(27)22(28)16-10-18(24(31)32)20(26)14-8-4-2-6-12(14)16/h1-10,25-26H,(H,29,30)(H,31,32)
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n/an/a>2.50E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human 15-hLO1


Bioorg Med Chem 15: 6900-8 (2007)


Article DOI: 10.1016/j.bmc.2007.08.015
BindingDB Entry DOI: 10.7270/Q2Z89D81
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 (docked)
AICAR transformylase


(Homo sapiens (Human))
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C19H20N6O6/c20-15-14-10(8-31-17(14)25-19(21)24-15)7-22-11-3-1-9(2-4-11)16(28)23-12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,23,28)(H,26,27)(H,29,30)(H4,20,21,24,25)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against L. casei AICAR formyltransferase


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C19H20N6O6/c20-15-14-10(8-31-17(14)25-19(21)24-15)7-22-11-3-1-9(2-4-11)16(28)23-12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,23,28)(H,26,27)(H,29,30)(H4,20,21,24,25)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound in glycinamide ribonucleotide formyltransferase (GARFT) L. casei


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50158390
PNG
(4-methyl-N-(7-nitrobenzo[d]thiazol-5-yl)benzenesul...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cc([N+]([O-])=O)c2scnc2c1
Show InChI InChI=1S/C14H11N3O4S2/c1-9-2-4-11(5-3-9)23(20,21)16-10-6-12-14(22-8-15-12)13(7-10)17(18)19/h2-8,16H,1H3
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n/an/a 3.61E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AICAR Tfase


J Med Chem 47: 6681-90 (2004)


Article DOI: 10.1021/jm049504o
BindingDB Entry DOI: 10.7270/Q2PZ589Q
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50158387
PNG
(4-[(3-carboxy-4-hydroxy-1-naphthyl)(oxo)acetyl]-1-...)
Show SMILES OC(=O)c1cc(C(=O)C(=O)c2cc(C(O)=O)c(O)c3ccccc23)c2ccccc2c1O
Show InChI InChI=1S/C24H14O8/c25-19-13-7-3-1-5-11(13)15(9-17(19)23(29)30)21(27)22(28)16-10-18(24(31)32)20(26)14-8-4-2-6-12(14)16/h1-10,25-26H,(H,29,30)(H,31,32)
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human 15-hLO2


Bioorg Med Chem 15: 6900-8 (2007)


Article DOI: 10.1016/j.bmc.2007.08.015
BindingDB Entry DOI: 10.7270/Q2Z89D81
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50158379
PNG
(CHEMBL225266 | N-[4-(quinoxalin-2-ylsulfamoyl)-phe...)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cnc2ccccc2n1
Show InChI InChI=1S/C16H14N4O3S/c1-11(21)18-12-6-8-13(9-7-12)24(22,23)20-16-10-17-14-4-2-3-5-15(14)19-16/h2-10H,1H3,(H,18,21)(H,19,20)
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n/an/a 5.47E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AICAR Tfase


J Med Chem 47: 6681-90 (2004)


Article DOI: 10.1021/jm049504o
BindingDB Entry DOI: 10.7270/Q2PZ589Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50003057
PNG
(7-Amino-1,2,3-trimethyl-2,8-dihydro-2,5,6,8-tetraa...)
Show SMILES Cc1n(C)c(C)c2c1cnc1nc(N)[nH]c(=O)c21
Show InChI InChI=1S/C12H13N5O/c1-5-7-4-14-10-9(8(7)6(2)17(5)3)11(18)16-12(13)15-10/h4H,1-3H3,(H3,13,15,16,18)
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n/an/a>9.50E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of recombinant human Dihydrofolate reductase (DHFR); no inhibition


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50003057
PNG
(7-Amino-1,2,3-trimethyl-2,8-dihydro-2,5,6,8-tetraa...)
Show SMILES Cc1n(C)c(C)c2c1cnc1nc(N)[nH]c(=O)c21
Show InChI InChI=1S/C12H13N5O/c1-5-7-4-14-10-9(8(7)6(2)17(5)3)11(18)16-12(13)15-10/h4H,1-3H3,(H3,13,15,16,18)
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n/an/a 9.50E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Lactobacillus casei thymidylate synthase


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50003057
PNG
(7-Amino-1,2,3-trimethyl-2,8-dihydro-2,5,6,8-tetraa...)
Show SMILES Cc1n(C)c(C)c2c1cnc1nc(N)[nH]c(=O)c21
Show InChI InChI=1S/C12H13N5O/c1-5-7-4-14-10-9(8(7)6(2)17(5)3)11(18)16-12(13)15-10/h4H,1-3H3,(H3,13,15,16,18)
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n/an/a>9.50E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Aminoimidazole carboxamide ribonucleotide formyl transferase (AICAR) with (6R) tetrahydrofolate as subst...


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)
BDBM50003057
PNG
(7-Amino-1,2,3-trimethyl-2,8-dihydro-2,5,6,8-tetraa...)
Show SMILES Cc1n(C)c(C)c2c1cnc1nc(N)[nH]c(=O)c21
Show InChI InChI=1S/C12H13N5O/c1-5-7-4-14-10-9(8(7)6(2)17(5)3)11(18)16-12(13)15-10/h4H,1-3H3,(H3,13,15,16,18)
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n/an/a>9.50E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Glycinamide ribonucleotide formyl transferase (GAR) with formyl (6R) tetrahydrofolate as substrate


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C19H20N6O6/c20-15-14-10(8-31-17(14)25-19(21)24-15)7-22-11-3-1-9(2-4-11)16(28)23-12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,23,28)(H,26,27)(H,29,30)(H4,20,21,24,25)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for TS in human


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50041179
PNG
(2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl...)
Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C19H20N6O6/c20-15-14-10(8-31-17(14)25-19(21)24-15)7-22-11-3-1-9(2-4-11)16(28)23-12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,23,28)(H,26,27)(H,29,30)(H4,20,21,24,25)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for TS in Lactobacillus casei


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
Protein kinase C-interacting protein 1


(Rattus norvegicus)
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/an/a 1.10E+6n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to mouse HINT1 by fluorescence quenching assay


Bioorg Med Chem 18: 6756-62 (2010)


Article DOI: 10.1016/j.bmc.2010.07.051
BindingDB Entry DOI: 10.7270/Q2ZP472H
More data for this
Ligand-Target Pair
Protein kinase C-interacting protein 1


(Rattus norvegicus)
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/an/a 1.20E+6n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to mouse HINT1 by HSQC spectra assay


Bioorg Med Chem 18: 6756-62 (2010)


Article DOI: 10.1016/j.bmc.2010.07.051
BindingDB Entry DOI: 10.7270/Q2ZP472H
More data for this
Ligand-Target Pair