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7 similar compounds to monomer 50004365

Compile data set for download or QSAR
Wt: 459.4
BDBM50004371
Wt: 493.9
BDBM50004374
Wt: 473.5
BDBM50004380
Wt: 484.5
BDBM50004389
Wt: 489.5
BDBM50004391
Wt: 509.9
BDBM50004396
Wt: 489.5
BDBM50406553

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50004371,50004374,50004380,50004389,50004391,50004396,50406553   
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


(Mus musculus)
BDBM50004371
PNG
(2-{4-[(2-Methyl-quinolin-6-ylmethyl)-prop-2-ynyl-a...)
Show SMILES Cc1ccc2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C26H25N3O5/c1-3-14-29(16-18-5-11-22-20(15-18)6-4-17(2)27-22)21-9-7-19(8-10-21)25(32)28-23(26(33)34)12-13-24(30)31/h1,4-11,15,23H,12-14,16H2,2H3,(H,28,32)(H,30,31)(H,33,34)/t23-/m0/s1
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n/an/a 7.90E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 35: 2761-8 (1992)


Article DOI: 10.1021/jm00093a007
BindingDB Entry DOI: 10.7270/Q2K9385P
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50004374
PNG
(2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-prop...)
Show SMILES Cc1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C26H24ClN3O5/c1-3-12-30(15-17-4-9-22-20(14-17)21(27)13-16(2)28-22)19-7-5-18(6-8-19)25(33)29-23(26(34)35)10-11-24(31)32/h1,4-9,13-14,23H,10-12,15H2,2H3,(H,29,33)(H,31,32)(H,34,35)/t23-/m0/s1
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n/an/a 250n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 35: 2761-8 (1992)


Article DOI: 10.1021/jm00093a007
BindingDB Entry DOI: 10.7270/Q2K9385P
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50004380
PNG
(2-{4-[(2,4-Dimethyl-quinolin-6-ylmethyl)-prop-2-yn...)
Show SMILES Cc1cc(C)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C27H27N3O5/c1-4-13-30(16-19-5-10-23-22(15-19)17(2)14-18(3)28-23)21-8-6-20(7-9-21)26(33)29-24(27(34)35)11-12-25(31)32/h1,5-10,14-15,24H,11-13,16H2,2-3H3,(H,29,33)(H,31,32)(H,34,35)/t24-/m0/s1
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n/an/a 800n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 35: 2761-8 (1992)


Article DOI: 10.1021/jm00093a007
BindingDB Entry DOI: 10.7270/Q2K9385P
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50406553
PNG
(CHEMBL419876)
Show SMILES Cc1cc(O)c2cc(CN(CC#C)Cc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C27H27N3O6/c1-3-12-30(16-19-6-9-22-21(14-19)24(31)13-17(2)28-22)15-18-4-7-20(8-5-18)26(34)29-23(27(35)36)10-11-25(32)33/h1,4-9,13-14,23H,10-12,15-16H2,2H3,(H,28,31)(H,29,34)(H,32,33)(H,35,36)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human Thymidylate Synthase


J Med Chem 34: 2746-54 (1991)


Article DOI: 10.1021/jm00113a011
BindingDB Entry DOI: 10.7270/Q2MS3TX9
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50004396
PNG
(2-{4-[(2-Chloro-4-methoxy-quinolin-6-ylmethyl)-pro...)
Show SMILES COc1cc(Cl)nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc12
Show InChI InChI=1S/C26H24ClN3O6/c1-3-12-30(15-16-4-9-20-19(13-16)22(36-2)14-23(27)28-20)18-7-5-17(6-8-18)25(33)29-21(26(34)35)10-11-24(31)32/h1,4-9,13-14,21H,10-12,15H2,2H3,(H,29,33)(H,31,32)(H,34,35)/t21-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 35: 2761-8 (1992)


Article DOI: 10.1021/jm00093a007
BindingDB Entry DOI: 10.7270/Q2K9385P
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50004389
PNG
(2-{4-[(4-Cyano-2-methyl-quinolin-6-ylmethyl)-prop-...)
Show SMILES Cc1cc(C#N)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C27H24N4O5/c1-3-12-31(16-18-4-9-23-22(14-18)20(15-28)13-17(2)29-23)21-7-5-19(6-8-21)26(34)30-24(27(35)36)10-11-25(32)33/h1,4-9,13-14,24H,10-12,16H2,2H3,(H,30,34)(H,32,33)(H,35,36)/t24-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 35: 2761-8 (1992)


Article DOI: 10.1021/jm00093a007
BindingDB Entry DOI: 10.7270/Q2K9385P
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50004391
PNG
(2-{4-[(4-Methoxy-2-methyl-quinolin-6-ylmethyl)-pro...)
Show SMILES COc1cc(C)nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc12
Show InChI InChI=1S/C27H27N3O6/c1-4-13-30(16-18-5-10-22-21(15-18)24(36-3)14-17(2)28-22)20-8-6-19(7-9-20)26(33)29-23(27(34)35)11-12-25(31)32/h1,5-10,14-15,23H,11-13,16H2,2-3H3,(H,29,33)(H,31,32)(H,34,35)/t23-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 35: 2761-8 (1992)


Article DOI: 10.1021/jm00093a007
BindingDB Entry DOI: 10.7270/Q2K9385P
More data for this
Ligand-Target Pair