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BDBM50027655 CHEBI:5847::RALTITREXED::Raltitrexed::Tomudex::US9422297, Raltitrexed::ZD-16::ZD-1694

SMILES: CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=IVTVGDXNLFLDRM-GGYSOQFKNA-N

Data: 9 IC50

PDB links: 13 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50027655   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Thymidylate synthase


(Homo sapiens (Human))
BDBM50027655
PNG
(CHEBI:5847 | RALTITREXED | Raltitrexed | Tomudex |...)
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=1/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-/s2
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n/an/a 2.90E+4n/an/an/an/an/an/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
3D Structure (crystal)
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50027655
PNG
(CHEBI:5847 | RALTITREXED | Raltitrexed | Tomudex |...)
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=1/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-/s2
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n/an/a 2.30E+3n/an/an/an/an/an/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
3D Structure (crystal)
Proton-coupled folate transporter


(Homo sapiens (Human))
BDBM50027655
PNG
(CHEBI:5847 | RALTITREXED | Raltitrexed | Tomudex |...)
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=1/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-/s2
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n/an/a 100n/an/an/an/an/an/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
PNG
(CHEBI:5847 | RALTITREXED | Raltitrexed | Tomudex |...)
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=1/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-/s2
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n/an/a 746n/an/an/an/an/an/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
PNG
(CHEBI:5847 | RALTITREXED | Raltitrexed | Tomudex |...)
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=1/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-/s2
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n/an/a 22n/an/an/an/an/an/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
PNG
(CHEBI:5847 | RALTITREXED | Raltitrexed | Tomudex |...)
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=1/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-/s2
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n/an/a>1.00E+3n/an/an/an/an/an/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
Multidrug resistance-associated protein 4


(Homo sapiens (Human))
BDBM50027655
PNG
(CHEBI:5847 | RALTITREXED | Raltitrexed | Tomudex |...)
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=1/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-/s2
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL




Toxicol Sci 136: 216-41 (2013)

More data for this
Ligand-Target Pair
Folate transporter 1


(Homo sapiens (Human))
BDBM50027655
PNG
(CHEBI:5847 | RALTITREXED | Raltitrexed | Tomudex |...)
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=1/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-/s2
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n/an/a 6.30n/an/an/an/an/an/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
Arachidonate 15-lipoxygenase, type II


(Rattus norvegicus)
BDBM50027655
PNG
(CHEBI:5847 | RALTITREXED | Raltitrexed | Tomudex |...)
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=1/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-/s2
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n/an/a 380n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL




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
Canalicular multispecific organic anion transporter 2


(Homo sapiens (Human))
BDBM50027655
PNG
(CHEBI:5847 | RALTITREXED | Raltitrexed | Tomudex |...)
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=1/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-/s2
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL




Toxicol Sci 136: 216-41 (2013)

More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Homo sapiens (Human))
BDBM50027655
PNG
(CHEBI:5847 | RALTITREXED | Raltitrexed | Tomudex |...)
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=1/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-/s2
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL




Toxicol Sci 136: 216-41 (2013)

More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50027655
PNG
(CHEBI:5847 | RALTITREXED | Raltitrexed | Tomudex |...)
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=1/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-/s2
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL




Toxicol Sci 136: 216-41 (2013)

More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))
BDBM50027655
PNG
(CHEBI:5847 | RALTITREXED | Raltitrexed | Tomudex |...)
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=1/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-/s2
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n/an/a 15n/an/an/an/an/an/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