Found 21 hits for monomerid = 50027655 Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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Patents
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| DrugBank PDB US Patent
| n/a | n/a | 2.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University of the Holy Ghost
US Patent
| Assay Description Inhibition of various kinase enzyme. |
US Patent US9422297 (2016)
BindingDB Entry DOI: 10.7270/Q2MC8XX9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.113016 BindingDB Entry DOI: 10.7270/Q28W3JD6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Proton-coupled folate transporter
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | Reactome pathway KEGG
UniProtKB/SwissProt
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Patents
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| Article PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of PCFT (unknown origin) expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltite... |
J Med Chem 57: 8152-66 (2014)
Article DOI: 10.1021/jm501113m BindingDB Entry DOI: 10.7270/Q2F47QQS |
More data for this Ligand-Target Pair | |
Folate receptor beta
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB
KEGG
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| Article PubMed
| n/a | n/a | 746 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs in presence of ... |
J Med Chem 57: 8152-66 (2014)
Article DOI: 10.1021/jm501113m BindingDB Entry DOI: 10.7270/Q2F47QQS |
More data for this Ligand-Target Pair | |
Folate receptor beta
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB
KEGG
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Patents
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| Article PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-bl... |
J Med Chem 57: 8152-66 (2014)
Article DOI: 10.1021/jm501113m BindingDB Entry DOI: 10.7270/Q2F47QQS |
More data for this Ligand-Target Pair | |
Folate receptor alpha
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB
KEGG
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Patents
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| Article PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence ... |
J Med Chem 57: 8152-66 (2014)
Article DOI: 10.1021/jm501113m BindingDB Entry DOI: 10.7270/Q2F47QQS |
More data for this Ligand-Target Pair | |
Folate receptor alpha
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB
KEGG
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Patents
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| Article PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter... |
J Med Chem 57: 8152-66 (2014)
Article DOI: 10.1021/jm501113m BindingDB Entry DOI: 10.7270/Q2F47QQS |
More data for this Ligand-Target Pair | |
Reduced folate transporter
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
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Patents
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| Article PubMed
| n/a | n/a | 6.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of RFC (unknown origin) expressed in Chinese hamster PC43-10 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-... |
J Med Chem 57: 8152-66 (2014)
Article DOI: 10.1021/jm501113m BindingDB Entry DOI: 10.7270/Q2F47QQS |
More data for this Ligand-Target Pair | |
Polyunsaturated fatty acid lipoxygenase ALOX15B
(Rattus norvegicus) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | KEGG
UniProtKB/SwissProt
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| Article PubMed
| n/a | n/a | 380 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Inhibition of human thymidylate synthase using dUMP/(6R,S)-tetrahydrofolate as substrate/co-factor by spectrophotometric method |
Bioorg Med Chem Lett 27: 1602-1607 (2017)
Article DOI: 10.1016/j.bmcl.2017.02.018 BindingDB Entry DOI: 10.7270/Q2P55QR0 |
More data for this Ligand-Target Pair | |
ATP-binding cassette sub-family C member 3
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
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DrugBank PC cid PC sid PDB UniChem
Patents
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| Article PubMed
| n/a | n/a | >1.33E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc
Curated by ChEMBL
| Assay Description Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ... |
Toxicol Sci 136: 216-41 (2013)
Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D |
More data for this Ligand-Target Pair | |
ATP-binding cassette sub-family C member 2
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB
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| Article PubMed
| n/a | n/a | >1.33E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc
Curated by ChEMBL
| Assay Description Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and... |
Toxicol Sci 136: 216-41 (2013)
Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D |
More data for this Ligand-Target Pair | |
Bile salt export pump
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB
UniProtKB/SwissProt
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Patents
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| Article PubMed
| n/a | n/a | >1.33E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc
Curated by ChEMBL
| Assay Description Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ... |
Toxicol Sci 136: 216-41 (2013)
Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D |
More data for this Ligand-Target Pair | |
ATP-binding cassette sub-family C member 4
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
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Patents
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| Article PubMed
| n/a | n/a | >1.33E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc
Curated by ChEMBL
| Assay Description Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and... |
Toxicol Sci 136: 216-41 (2013)
Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D |
More data for this Ligand-Target Pair | |
Folate receptor beta
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB
KEGG
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DrugBank PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 746 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell... |
J Med Chem 61: 2027-2040 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01708 BindingDB Entry DOI: 10.7270/Q2ST7SF1 |
More data for this Ligand-Target Pair | |
Folate receptor alpha
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB
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DrugBank PC cid PC sid PDB UniChem
Patents
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| Article PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c... |
J Med Chem 61: 2027-2040 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01708 BindingDB Entry DOI: 10.7270/Q2ST7SF1 |
More data for this Ligand-Target Pair | |
Folate receptor alpha
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB
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DrugBank PC cid PC sid PDB UniChem
Patents
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| Article PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in c... |
J Med Chem 61: 2027-2040 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01708 BindingDB Entry DOI: 10.7270/Q2ST7SF1 |
More data for this Ligand-Target Pair | |
Proton-coupled folate transporter
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
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DrugBank PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as antiproliferative activity measured as reduction in cell viabi... |
J Med Chem 61: 2027-2040 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01708 BindingDB Entry DOI: 10.7270/Q2ST7SF1 |
More data for this Ligand-Target Pair | |
Folate receptor beta
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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DrugBank PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell... |
J Med Chem 61: 2027-2040 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01708 BindingDB Entry DOI: 10.7270/Q2ST7SF1 |
More data for this Ligand-Target Pair | |
Reduced folate transporter
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
DrugBank PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 6.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viabili... |
J Med Chem 61: 2027-2040 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01708 BindingDB Entry DOI: 10.7270/Q2ST7SF1 |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
DrugBank PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.113016 BindingDB Entry DOI: 10.7270/Q28W3JD6 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Escherichia coli) | BDBM50027655
(CHEBI:5847 | Raltitrexed | Tomudex | US9422297, Ra...)Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
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DrugBank PC cid PC sid PDB UniChem
Patents
Similars
| PDB US Patent
| n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University of the Holy Ghost
US Patent
| Assay Description Inhibition of various kinase enzyme. |
US Patent US9422297 (2016)
BindingDB Entry DOI: 10.7270/Q2MC8XX9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |