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11 similar compounds to monomer 50004393

Compile data set for download or QSAR
Wt: 511.9
BDBM50004368
Wt: 469.9
BDBM50004369
Wt: 493.9
BDBM50004374
Wt: 483.9
BDBM50004375
Wt: 494.9
BDBM50004376
Wt: 522.9
BDBM50004377
Wt: 455.8
BDBM50004382
Wt: 507.9
BDBM50004385
Wt: 479.9
BDBM50004386
Wt: 499.9
BDBM50004390
Wt: 514.3
BDBM50004395

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50004368,50004369,50004374,50004375,50004376,50004377,50004382,50004385,50004386,50004390,50004395   
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)
BDBM50004376
PNG
(2-{4-[(2-Amino-4-chloro-quinolin-6-ylmethyl)-prop-...)
Show SMILES Nc1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C25H23ClN4O5/c1-2-11-30(14-15-3-8-20-18(12-15)19(26)13-22(27)28-20)17-6-4-16(5-7-17)24(33)29-21(25(34)35)9-10-23(31)32/h1,3-8,12-13,21H,9-11,14H2,(H2,27,28)(H,29,33)(H,31,32)(H,34,35)/t21-/m0/s1
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n/an/a 96n/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)
BDBM50004375
PNG
(2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-ethy...)
Show SMILES CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C25H26ClN3O5/c1-3-29(14-16-4-9-21-19(13-16)20(26)12-15(2)27-21)18-7-5-17(6-8-18)24(32)28-22(25(33)34)10-11-23(30)31/h4-9,12-13,22H,3,10-11,14H2,1-2H3,(H,28,32)(H,30,31)(H,33,34)/t22-/m0/s1
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n/an/a 740n/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)
BDBM50004377
PNG
(2-{4-[(2-Carbamoyl-4-chloro-quinolin-6-ylmethyl)-p...)
Show SMILES NC(=O)c1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C26H23ClN4O6/c1-2-11-31(14-15-3-8-20-18(12-15)19(27)13-22(29-20)24(28)34)17-6-4-16(5-7-17)25(35)30-21(26(36)37)9-10-23(32)33/h1,3-8,12-13,21H,9-11,14H2,(H2,28,34)(H,30,35)(H,32,33)(H,36,37)/t21-/m0/s1
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n/an/a 1.90E+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)
BDBM50004368
PNG
(CHEMBL92341 | hydratemino]-benzoylamino}-pentanedi...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(CF)cc(Cl)c2c1)C(O)=O
Show InChI InChI=1S/C26H23ClFN3O5/c1-2-11-31(15-16-3-8-22-20(12-16)21(27)13-18(14-28)29-22)19-6-4-17(5-7-19)25(34)30-23(26(35)36)9-10-24(32)33/h1,3-8,12-13,23H,9-11,14-15H2,(H,30,34)(H,32,33)(H,35,36)/t23-/m0/s1
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n/an/a 620n/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)
BDBM50004390
PNG
(2-{4-[(4-Chloro-2-hydroxymethyl-quinolin-6-ylmethy...)
Show SMILES CCN(Cc1ccc2nc(CO)cc(Cl)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C25H26ClN3O6/c1-2-29(13-15-3-8-21-19(11-15)20(26)12-17(14-30)27-21)18-6-4-16(5-7-18)24(33)28-22(25(34)35)9-10-23(31)32/h3-8,11-12,22,30H,2,9-10,13-14H2,1H3,(H,28,33)(H,31,32)(H,34,35)/t22-/m0/s1
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n/an/a 1.05E+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)
BDBM50004382
PNG
(2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-amin...)
Show SMILES Cc1cc(Cl)c2cc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C23H22ClN3O5/c1-13-10-18(24)17-11-14(2-7-19(17)26-13)12-25-16-5-3-15(4-6-16)22(30)27-20(23(31)32)8-9-21(28)29/h2-7,10-11,20,25H,8-9,12H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t20-/m0/s1
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n/an/a 3.80E+4n/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)
BDBM50004386
PNG
(2-{4-[(2-Chloro-quinolin-6-ylmethyl)-prop-2-ynyl-a...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(Cl)ccc2c1)C(O)=O
Show InChI InChI=1S/C25H22ClN3O5/c1-2-13-29(15-16-3-9-20-18(14-16)6-11-22(26)27-20)19-7-4-17(5-8-19)24(32)28-21(25(33)34)10-12-23(30)31/h1,3-9,11,14,21H,10,12-13,15H2,(H,28,32)(H,30,31)(H,33,34)/t21-/m0/s1
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n/an/a 2.60E+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)
BDBM50004369
PNG
(2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-meth...)
Show SMILES CN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H24ClN3O5/c1-14-11-19(25)18-12-15(3-8-20(18)26-14)13-28(2)17-6-4-16(5-7-17)23(31)27-21(24(32)33)9-10-22(29)30/h3-8,11-12,21H,9-10,13H2,1-2H3,(H,27,31)(H,29,30)(H,32,33)/t21-/m0/s1
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n/an/a 2.30E+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)
BDBM50004395
PNG
(2-{4-[(2,4-Dichloro-quinolin-6-ylmethyl)-prop-2-yn...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(Cl)cc(Cl)c2c1)C(O)=O
Show InChI InChI=1S/C25H21Cl2N3O5/c1-2-11-30(14-15-3-8-20-18(12-15)19(26)13-22(27)28-20)17-6-4-16(5-7-17)24(33)29-21(25(34)35)9-10-23(31)32/h1,3-8,12-13,21H,9-11,14H2,(H,29,33)(H,31,32)(H,34,35)/t21-/m0/s1
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n/an/a 64n/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)
BDBM50004385
PNG
(2-{4-[(4-Chloro-2-ethyl-quinolin-6-ylmethyl)-prop-...)
Show SMILES CCc1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C27H26ClN3O5/c1-3-13-31(16-17-5-10-23-21(14-17)22(28)15-19(4-2)29-23)20-8-6-18(7-9-20)26(34)30-24(27(35)36)11-12-25(32)33/h1,5-10,14-15,24H,4,11-13,16H2,2H3,(H,30,34)(H,32,33)(H,35,36)/t24-/m0/s1
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n/an/a 990n/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