Found 26 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Folylpolyglutamate synthase, mitochondrial
(Mus musculus) | BDBM50002471
(5-Amino-2-{4-[(2-amino-4-oxo-2,3,4,4a,5,6,7,8-octa...)Show SMILES NCCCC(NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3C2)cc1)C(O)=O Show InChI InChI=1S/C20H27N7O4/c21-7-1-2-15(19(30)31)25-17(28)12-3-5-13(6-4-12)23-9-11-8-14-16(24-10-11)26-20(22)27-18(14)29/h3-6,11,15,23H,1-2,7-10,21H2,(H,25,28)(H,30,31)(H4,22,24,26,27,29) | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of mouse liver Folyl-polyglutamate synthase |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Trifunctional purine biosynthetic protein adenosine-3
(Mus musculus) | BDBM50005868
(2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[...)Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)NC(CCP(O)(O)=O)C(O)=O)Cc2c(=O)[nH]1 Show InChI InChI=1S/C19H25N6O7P/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,10,14,21H,5-9H2,(H,23,26)(H,28,29)(H2,30,31,32)(H4,20,22,24,25,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 47 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of Glycinamide ribonucleotide formyltransferase from L1210 murine leukemia cells |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Trifunctional purine biosynthetic protein adenosine-3
(Mus musculus) | BDBM50024475
(2-{4-[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-quinazo...)Show SMILES Nc1nc2CCC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1 Show InChI InChI=1S/C21H25N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h2-5,11,16,23H,1,6-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 65 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of mouse GAR transformylase |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Trifunctional purine biosynthetic protein adenosine-3
(Mus musculus) | BDBM50005865
(2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[...)Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)NC(CCS(O)(=O)=O)C(O)=O)Cc2c(=O)[nH]1 Show InChI InChI=1S/C19H24N6O7S/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,10,14,21H,5-9H2,(H,23,26)(H,28,29)(H,30,31,32)(H4,20,22,24,25,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of Glycinamide ribonucleotide formyltransferase from L1210 murine leukemia cells |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Folylpolyglutamate synthase, mitochondrial
(Mus musculus) | BDBM50005868
(2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[...)Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)NC(CCP(O)(O)=O)C(O)=O)Cc2c(=O)[nH]1 Show InChI InChI=1S/C19H25N6O7P/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,10,14,21H,5-9H2,(H,23,26)(H,28,29)(H2,30,31,32)(H4,20,22,24,25,27) | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 3.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of mouse liver Folyl-polyglutamate synthase |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Trifunctional purine biosynthetic protein adenosine-3
(Mus musculus) | BDBM50002471
(5-Amino-2-{4-[(2-amino-4-oxo-2,3,4,4a,5,6,7,8-octa...)Show SMILES NCCCC(NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3C2)cc1)C(O)=O Show InChI InChI=1S/C20H27N7O4/c21-7-1-2-15(19(30)31)25-17(28)12-3-5-13(6-4-12)23-9-11-8-14-16(24-10-11)26-20(22)27-18(14)29/h3-6,11,15,23H,1-2,7-10,21H2,(H,25,28)(H,30,31)(H4,22,24,26,27,29) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 3.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of glycinamide ribonucleotide formyltransferase from L1210 murine leukemia cells |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Folylpolyglutamate synthase, mitochondrial
(Mus musculus) | BDBM50005859
(5-Amino-2-{4-[(2,4-diamino-pyrido[3,2-d]pyrimidin-...)Show SMILES NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1)C(O)=O Show InChI InChI=1S/C20H24N8O3/c21-9-1-2-15(19(30)31)26-18(29)11-3-5-12(6-4-11)24-10-13-7-8-14-16(25-13)17(22)28-20(23)27-14/h3-8,15,24H,1-2,9-10,21H2,(H,26,29)(H,30,31)(H4,22,23,27,28) | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 5.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of mouse liver Folyl-polyglutamate synthase |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Folylpolyglutamate synthase, mitochondrial
(Mus musculus) | BDBM50005867
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyri...)Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)NC(CCP(O)(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C19H21N6O7P/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,7,9,14,21H,5-6,8H2,(H,23,26)(H,28,29)(H2,30,31,32)(H3,20,22,24,25,27) | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 9.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of mouse liver Folyl-polyglutamate synthase |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Folylpolyglutamate synthase, mitochondrial
(Mus musculus) | BDBM50005865
(2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[...)Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)NC(CCS(O)(=O)=O)C(O)=O)Cc2c(=O)[nH]1 Show InChI InChI=1S/C19H24N6O7S/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,10,14,21H,5-9H2,(H,23,26)(H,28,29)(H,30,31,32)(H4,20,22,24,25,27) | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of mouse liver Folyl-polyglutamate synthase |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Folylpolyglutamate synthase, mitochondrial
(Mus musculus) | BDBM50005860
(2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[...)Show SMILES CCOP(O)(=O)CCC(NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3C2)cc1)C(O)=O Show InChI InChI=1S/C21H29N6O7P/c1-2-34-35(32,33)8-7-16(20(30)31)25-18(28)13-3-5-14(6-4-13)23-10-12-9-15-17(24-11-12)26-21(22)27-19(15)29/h3-6,12,16,23H,2,7-11H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H4,22,24,26,27,29) | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.15E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of mouse liver Folyl-polyglutamate synthase |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Folylpolyglutamate synthase, mitochondrial
(Mus musculus) | BDBM50005863
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyri...)Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)NC(CCS(O)(=O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C19H20N6O7S/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,7,9,14,21H,5-6,8H2,(H,23,26)(H,28,29)(H,30,31,32)(H3,20,22,24,25,27) | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 5.70E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of mouse liver Folyl-polyglutamate synthase |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Folylpolyglutamate synthase, mitochondrial
(Mus musculus) | BDBM50005866
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyri...)Show SMILES CCOP(O)(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3c2)cc1)C(O)=O Show InChI InChI=1S/C21H25N6O7P/c1-2-34-35(32,33)8-7-16(20(30)31)25-18(28)13-3-5-14(6-4-13)23-10-12-9-15-17(24-11-12)26-21(22)27-19(15)29/h3-6,9,11,16,23H,2,7-8,10H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H3,22,24,26,27,29) | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.00E+6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of mouse liver Folyl-polyglutamate synthase |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM18050
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
MMDB
PDB
PubMed
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of human dihydrofolate reductase (DHFR) |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50005862
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)Show SMILES CCCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC([O-])=O)C([O-])=O Show InChI InChI=1S/C24H27N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h3-8,12,19H,2,9-11,13H2,1H3,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/p-2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 68 | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of human thymidylate synthase (TS) |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50005863
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyri...)Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)NC(CCS(O)(=O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C19H20N6O7S/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,7,9,14,21H,5-6,8H2,(H,23,26)(H,28,29)(H,30,31,32)(H3,20,22,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of human dihydrofolate reductase (DHFR) |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50005866
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyri...)Show SMILES CCOP(O)(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3c2)cc1)C(O)=O Show InChI InChI=1S/C21H25N6O7P/c1-2-34-35(32,33)8-7-16(20(30)31)25-18(28)13-3-5-14(6-4-13)23-10-12-9-15-17(24-11-12)26-21(22)27-19(15)29/h3-6,9,11,16,23H,2,7-8,10H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H3,22,24,26,27,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of human dihydrofolate reductase (DHFR) |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50005867
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyri...)Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)NC(CCP(O)(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C19H21N6O7P/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,7,9,14,21H,5-6,8H2,(H,23,26)(H,28,29)(H2,30,31,32)(H3,20,22,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 4.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of human dihydrofolate reductase (DHFR) |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50005865
(2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[...)Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)NC(CCS(O)(=O)=O)C(O)=O)Cc2c(=O)[nH]1 Show InChI InChI=1S/C19H24N6O7S/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,10,14,21H,5-9H2,(H,23,26)(H,28,29)(H,30,31,32)(H4,20,22,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of human dihydrofolate reductase (DHFR) |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50005863
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyri...)Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)NC(CCS(O)(=O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C19H20N6O7S/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,7,9,14,21H,5-6,8H2,(H,23,26)(H,28,29)(H,30,31,32)(H3,20,22,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 5.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of human thymidylate synthase (TS) |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50005866
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyri...)Show SMILES CCOP(O)(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3c2)cc1)C(O)=O Show InChI InChI=1S/C21H25N6O7P/c1-2-34-35(32,33)8-7-16(20(30)31)25-18(28)13-3-5-14(6-4-13)23-10-12-9-15-17(24-11-12)26-21(22)27-19(15)29/h3-6,9,11,16,23H,2,7-8,10H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H3,22,24,26,27,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of human thymidylate synthase (TS) |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50005868
(2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[...)Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)NC(CCP(O)(O)=O)C(O)=O)Cc2c(=O)[nH]1 Show InChI InChI=1S/C19H25N6O7P/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,10,14,21H,5-9H2,(H,23,26)(H,28,29)(H2,30,31,32)(H4,20,22,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.20E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of human dihydrofolate reductase (DHFR) |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50005867
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyri...)Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)NC(CCP(O)(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C19H21N6O7P/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,7,9,14,21H,5-6,8H2,(H,23,26)(H,28,29)(H2,30,31,32)(H3,20,22,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 3.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of human thymidylate synthase (TS) |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50005860
(2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[...)Show SMILES CCOP(O)(=O)CCC(NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3C2)cc1)C(O)=O Show InChI InChI=1S/C21H29N6O7P/c1-2-34-35(32,33)8-7-16(20(30)31)25-18(28)13-3-5-14(6-4-13)23-10-12-9-15-17(24-11-12)26-21(22)27-19(15)29/h3-6,12,16,23H,2,7-11H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H4,22,24,26,27,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 9.50E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of human dihydrofolate reductase (DHFR) |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50005865
(2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[...)Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)NC(CCS(O)(=O)=O)C(O)=O)Cc2c(=O)[nH]1 Show InChI InChI=1S/C19H24N6O7S/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,10,14,21H,5-9H2,(H,23,26)(H,28,29)(H,30,31,32)(H4,20,22,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.10E+6 | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of human thymidylate synthase (TS) |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50005868
(2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[...)Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)NC(CCP(O)(O)=O)C(O)=O)Cc2c(=O)[nH]1 Show InChI InChI=1S/C19H25N6O7P/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,10,14,21H,5-9H2,(H,23,26)(H,28,29)(H2,30,31,32)(H4,20,22,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 4.20E+6 | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of human thymidylate synthase (TS) |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50005860
(2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[...)Show SMILES CCOP(O)(=O)CCC(NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3C2)cc1)C(O)=O Show InChI InChI=1S/C21H29N6O7P/c1-2-34-35(32,33)8-7-16(20(30)31)25-18(28)13-3-5-14(6-4-13)23-10-12-9-15-17(24-11-12)26-21(22)27-19(15)29/h3-6,12,16,23H,2,7-11H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H4,22,24,26,27,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | >5.00E+6 | n/a | n/a | n/a | n/a | n/a | n/a |
Harvard Medical School
Curated by ChEMBL
| Assay Description
In vitro inhibition of human thymidylate synthase (TS) |
J Med Chem 35: 1578-88 (1992)
BindingDB Entry DOI: 10.7270/Q2028S6J |
More data for this
Ligand-Target Pair | |
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