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Compile Data Set for Download or QSAR

Found 147 hits with Last Name = 'stroud' and Initial = 'rm'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Coagulation factor X


(Homo sapiens (Human))
BDBM16127
PNG
(2,2 -methanediylbis(1H-benzimidazole-6-carboximida...)
Show SMILES NC(=N)c1ccc2nc(Cc3nc4ccc(cc4[nH]3)C(N)=N)[nH]c2c1
Show InChI InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
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1 -50.9n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM16127
PNG
(2,2 -methanediylbis(1H-benzimidazole-6-carboximida...)
Show SMILES NC(=N)c1ccc2nc(Cc3nc4ccc(cc4[nH]3)C(N)=N)[nH]c2c1
Show InChI InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
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5 -46.9n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM16304
PNG
(2-(1H-1,3-benzodiazol-2-ylcarbonyl)-1H-1,3-benzodi...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)C(=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C16H12N6O/c17-14(18)8-5-6-11-12(7-8)22-16(21-11)13(23)15-19-9-3-1-2-4-10(9)20-15/h1-7H,(H3,17,18)(H,19,20)(H,21,22)
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5.20 -46.8n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM16303
PNG
(2-(1H-1,3-benzodiazol-2-ylmethyl)-1H-1,3-benzodiaz...)
Show SMILES NC(=N)c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1
Show InChI InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)
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5.60 -46.6n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50022238
PNG
((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
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14n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr by spectrophotometry


J Med Chem 55: 10272-6 (2012)


Article DOI: 10.1021/jm300850v
BindingDB Entry DOI: 10.7270/Q2P2708R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM16127
PNG
(2,2 -methanediylbis(1H-benzimidazole-6-carboximida...)
Show SMILES NC(=N)c1ccc2nc(Cc3nc4ccc(cc4[nH]3)C(N)=N)[nH]c2c1
Show InChI InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
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23 -43.2n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM16305
PNG
(2-(1H-imidazol-2-ylmethyl)-1H-1,3-benzodiazole-6-c...)
Show SMILES NC(=N)c1ccc2nc(Cc3ncc[nH]3)[nH]c2c1
Show InChI InChI=1S/C12H12N6/c13-12(14)7-1-2-8-9(5-7)18-11(17-8)6-10-15-3-4-16-10/h1-5H,6H2,(H3,13,14)(H,15,16)(H,17,18)
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23.1 -43.1n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM16303
PNG
(2-(1H-1,3-benzodiazol-2-ylmethyl)-1H-1,3-benzodiaz...)
Show SMILES NC(=N)c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1
Show InChI InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)
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23.5 -43.1n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM16308
PNG
(2-(isoquinolin-1-yl)-1H-1,3-benzodiazole-6-carboxi...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1nccc2ccccc12
Show InChI InChI=1S/C17H13N5/c18-16(19)11-5-6-13-14(9-11)22-17(21-13)15-12-4-2-1-3-10(12)7-8-20-15/h1-9H,(H3,18,19)(H,21,22)
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41 -41.7n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM16304
PNG
(2-(1H-1,3-benzodiazol-2-ylcarbonyl)-1H-1,3-benzodi...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)C(=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C16H12N6O/c17-14(18)8-5-6-11-12(7-8)22-16(21-11)13(23)15-19-9-3-1-2-4-10(9)20-15/h1-7H,(H3,17,18)(H,19,20)(H,21,22)
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50 -41.3n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM16303
PNG
(2-(1H-1,3-benzodiazol-2-ylmethyl)-1H-1,3-benzodiaz...)
Show SMILES NC(=N)c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1
Show InChI InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)
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69.5 -40.4n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM16127
PNG
(2,2 -methanediylbis(1H-benzimidazole-6-carboximida...)
Show SMILES NC(=N)c1ccc2nc(Cc3nc4ccc(cc4[nH]3)C(N)=N)[nH]c2c1
Show InChI InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
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90 -39.8n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/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/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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95n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


J Med Chem 42: 2112-24 (1999)


Article DOI: 10.1021/jm9900016
BindingDB Entry DOI: 10.7270/Q23F4NT5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM16304
PNG
(2-(1H-1,3-benzodiazol-2-ylcarbonyl)-1H-1,3-benzodi...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)C(=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C16H12N6O/c17-14(18)8-5-6-11-12(7-8)22-16(21-11)13(23)15-19-9-3-1-2-4-10(9)20-15/h1-7H,(H3,17,18)(H,19,20)(H,21,22)
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101 -39.5n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077837
PNG
(3-(3-Chloro-4-hydroxy-phenyl)-3-hydroxy-6-nitro-3H...)
Show SMILES Oc1ccc(cc1Cl)C1(O)OC(=O)c2cccc3c(ccc1c23)[N+]([O-])=O
Show InChI InChI=1S/C18H10ClNO6/c19-13-8-9(4-7-15(13)21)18(23)12-5-6-14(20(24)25)10-2-1-3-11(16(10)12)17(22)26-18/h1-8,21,23H
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250n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


J Med Chem 42: 2112-24 (1999)


Article DOI: 10.1021/jm9900016
BindingDB Entry DOI: 10.7270/Q23F4NT5
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM16307
PNG
(2-(pyridin-2-ylmethyl)-1H-1,3-benzodiazole-6-carbo...)
Show SMILES NC(=N)c1ccc2nc(Cc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C14H13N5/c15-14(16)9-4-5-11-12(7-9)19-13(18-11)8-10-3-1-2-6-17-10/h1-7H,8H2,(H3,15,16)(H,18,19)
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310 -36.8n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM16309
PNG
(2-(quinolin-8-yl)-1H-1,3-benzodiazole-6-carboximid...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cccc2cccnc12
Show InChI InChI=1S/C17H13N5/c18-16(19)11-6-7-13-14(9-11)22-17(21-13)12-5-1-3-10-4-2-8-20-15(10)12/h1-9H,(H3,18,19)(H,21,22)
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321 -36.7n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM16305
PNG
(2-(1H-imidazol-2-ylmethyl)-1H-1,3-benzodiazole-6-c...)
Show SMILES NC(=N)c1ccc2nc(Cc3ncc[nH]3)[nH]c2c1
Show InChI InChI=1S/C12H12N6/c13-12(14)7-1-2-8-9(5-7)18-11(17-8)6-10-15-3-4-16-10/h1-5H,6H2,(H3,13,14)(H,15,16)(H,17,18)
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666 -34.9n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18763
PNG
(1,8-naphthalein derivative, 10 | 4,4-bis(3-chloro-...)
Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C24H14Cl2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
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700n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


J Med Chem 42: 2112-24 (1999)


Article DOI: 10.1021/jm9900016
BindingDB Entry DOI: 10.7270/Q23F4NT5
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077852
PNG
(6-Chloro-3,3-bis-(4-hydroxy-phenyl)-3H-benzo[de]is...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)cc1
Show InChI InChI=1S/C24H15ClO4/c25-21-13-12-20-22-18(21)2-1-3-19(22)23(28)29-24(20,14-4-8-16(26)9-5-14)15-6-10-17(27)11-7-15/h1-13,26-27H
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700n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


J Med Chem 42: 2112-24 (1999)


Article DOI: 10.1021/jm9900016
BindingDB Entry DOI: 10.7270/Q23F4NT5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM16306
PNG
(2-(pyridin-2-yl)-1H-1,3-benzodiazole-6-carboximida...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1ccccn1
Show InChI InChI=1S/C13H11N5/c14-12(15)8-4-5-9-11(7-8)18-13(17-9)10-3-1-2-6-16-10/h1-7H,(H3,14,15)(H,17,18)
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721 -34.7n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18764
PNG
(1,8-naphthalein derivative, 11 | 8-chloro-4,4-bis(...)
Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C24H13Cl3O4/c25-17-7-6-16-22-14(17)2-1-3-15(22)23(30)31-24(16,12-4-8-20(28)18(26)10-12)13-5-9-21(29)19(27)11-13/h1-11,28-29H
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730n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


J Med Chem 42: 2112-24 (1999)


Article DOI: 10.1021/jm9900016
BindingDB Entry DOI: 10.7270/Q23F4NT5
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM18753
PNG
(4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatr...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2ccc(Cl)c3cccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H
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800 -34.2n/an/an/an/an/a7.420



University of California at San Francisco



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


Acta Crystallogr D Biol Crystallogr 61: 1320-34 (2005)


Article DOI: 10.1107/S0907444905022638
BindingDB Entry DOI: 10.7270/Q2WS8RHG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077849
PNG
(3,3-Bis-(4-hydroxy-phenyl)-6-nitro-3H-benzo[de]iso...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2cccc3c(ccc1c23)[N+]([O-])=O)c1ccc(O)cc1
Show InChI InChI=1S/C24H15NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H
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1.00E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


J Med Chem 42: 2112-24 (1999)


Article DOI: 10.1021/jm9900016
BindingDB Entry DOI: 10.7270/Q23F4NT5
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50399277
PNG
(CHEMBL2180553)
Show SMILES Oc1nc(N=NCc2ccccc2O)sc1CC(=O)Nc1cccc(c1)C(F)(F)F |w:5.5|
Show InChI InChI=1S/C19H15F3N4O3S/c20-19(21,22)12-5-3-6-13(8-12)24-16(28)9-15-17(29)25-18(30-15)26-23-10-11-4-1-2-7-14(11)27/h1-8,27,29H,9-10H2,(H,24,28)
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1.30E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr using varying mTHF levels by spectrophotometry based Linewe...


J Med Chem 55: 10272-6 (2012)


Article DOI: 10.1021/jm300850v
BindingDB Entry DOI: 10.7270/Q2P2708R
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077836
PNG
(7,7-Bis-(4-hydroxy-phenyl)-2,7-dihydro-1H-6-oxa-cy...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2ccc3CCc4ccc1c2c34)c1ccc(O)cc1
Show InChI InChI=1S/C26H18O4/c27-19-9-5-17(6-10-19)26(18-7-11-20(28)12-8-18)22-14-4-16-2-1-15-3-13-21(25(29)30-26)24(22)23(15)16/h3-14,27-28H,1-2H2
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1.50E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


J Med Chem 42: 2112-24 (1999)


Article DOI: 10.1021/jm9900016
BindingDB Entry DOI: 10.7270/Q23F4NT5
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077850
PNG
(3,3-Bis-(3-chloro-4-hydroxy-phenyl)-3H-naphtho[2,3...)
Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cc3ccccc3cc12)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C24H14Cl2O4/c25-19-11-15(5-7-21(19)27)24(16-6-8-22(28)20(26)12-16)18-10-14-4-2-1-3-13(14)9-17(18)23(29)30-24/h1-12,27-28H
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1.50E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


J Med Chem 42: 2112-24 (1999)


Article DOI: 10.1021/jm9900016
BindingDB Entry DOI: 10.7270/Q23F4NT5
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077847
PNG
(3-(4-Hydroxy-naphthalen-1-yl)-3-(4-hydroxy-phenyl)...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)c2ccccc12
Show InChI InChI=1S/C24H16O4/c25-16-11-9-15(10-12-16)24(20-8-4-3-7-19(20)23(27)28-24)21-13-14-22(26)18-6-2-1-5-17(18)21/h1-14,25-26H
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1.50E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


J Med Chem 42: 2112-24 (1999)


Article DOI: 10.1021/jm9900016
BindingDB Entry DOI: 10.7270/Q23F4NT5
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077838
PNG
(3,3-Bis-(3-fluoro-4-hydroxy-phenyl)-3H-naphtho[2,3...)
Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2cc3ccccc3cc12)c1ccc(O)c(F)c1
Show InChI InChI=1S/C24H14F2O4/c25-19-11-15(5-7-21(19)27)24(16-6-8-22(28)20(26)12-16)18-10-14-4-2-1-3-13(14)9-17(18)23(29)30-24/h1-12,27-28H
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1.50E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


J Med Chem 42: 2112-24 (1999)


Article DOI: 10.1021/jm9900016
BindingDB Entry DOI: 10.7270/Q23F4NT5
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18769
PNG
(1,8-naphthalein derivative, 17 | 4,4-bis(3-fluoro-...)
Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(F)c1
Show InChI InChI=1S/C24H14F2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
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1.60E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


J Med Chem 42: 2112-24 (1999)


Article DOI: 10.1021/jm9900016
BindingDB Entry DOI: 10.7270/Q23F4NT5
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM16306
PNG
(2-(pyridin-2-yl)-1H-1,3-benzodiazole-6-carboximida...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1ccccn1
Show InChI InChI=1S/C13H11N5/c14-12(15)8-4-5-9-11(7-8)18-13(17-9)10-3-1-2-6-16-10/h1-7H,(H3,14,15)(H,17,18)
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1.60E+3 -32.7n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM16305
PNG
(2-(1H-imidazol-2-ylmethyl)-1H-1,3-benzodiazole-6-c...)
Show SMILES NC(=N)c1ccc2nc(Cc3ncc[nH]3)[nH]c2c1
Show InChI InChI=1S/C12H12N6/c13-12(14)7-1-2-8-9(5-7)18-11(17-8)6-10-15-3-4-16-10/h1-5H,6H2,(H3,13,14)(H,15,16)(H,17,18)
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1.65E+3 -32.7n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077841
PNG
(6-Bromo-3,3-bis-(4-hydroxy-phenyl)-3H-benzo[de]iso...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2cccc3c(Br)ccc1c23)c1ccc(O)cc1
Show InChI InChI=1S/C24H15BrO4/c25-21-13-12-20-22-18(21)2-1-3-19(22)23(28)29-24(20,14-4-8-16(26)9-5-14)15-6-10-17(27)11-7-15/h1-13,26-27H
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1.70E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


J Med Chem 42: 2112-24 (1999)


Article DOI: 10.1021/jm9900016
BindingDB Entry DOI: 10.7270/Q23F4NT5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM16310
PNG
(2-(isoquinolin-3-yl)-1H-1,3-benzodiazole-6-carboxi...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc2ccccc2cn1
Show InChI InChI=1S/C17H13N5/c18-16(19)11-5-6-13-14(8-11)22-17(21-13)15-7-10-3-1-2-4-12(10)9-20-15/h1-9H,(H3,18,19)(H,21,22)
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1.85E+3 -32.4n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077845
PNG
(3,3-Bis-(3-chloro-4-hydroxy-phenyl)-3H-isobenzofur...)
Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2ccccc12)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C20H12Cl2O4/c21-15-9-11(5-7-17(15)23)20(12-6-8-18(24)16(22)10-12)14-4-2-1-3-13(14)19(25)26-20/h1-10,23-24H
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1.90E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


J Med Chem 42: 2112-24 (1999)


Article DOI: 10.1021/jm9900016
BindingDB Entry DOI: 10.7270/Q23F4NT5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM16303
PNG
(2-(1H-1,3-benzodiazol-2-ylmethyl)-1H-1,3-benzodiaz...)
Show SMILES NC(=N)c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1
Show InChI InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)
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2.31E+3n/an/an/an/an/an/an/an/a



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM16127
PNG
(2,2 -methanediylbis(1H-benzimidazole-6-carboximida...)
Show SMILES NC(=N)c1ccc2nc(Cc3nc4ccc(cc4[nH]3)C(N)=N)[nH]c2c1
Show InChI InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
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2.50E+3n/an/an/an/an/an/an/an/a



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50399277
PNG
(CHEMBL2180553)
Show SMILES Oc1nc(N=NCc2ccccc2O)sc1CC(=O)Nc1cccc(c1)C(F)(F)F |w:5.5|
Show InChI InChI=1S/C19H15F3N4O3S/c20-19(21,22)12-5-3-6-13(8-12)24-16(28)9-15-17(29)25-18(30-15)26-23-10-11-4-1-2-7-14(11)27/h1-8,27,29H,9-10H2,(H,24,28)
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2.50E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr using varying dUMP levels by spectrophotometry based Linewe...


J Med Chem 55: 10272-6 (2012)


Article DOI: 10.1021/jm300850v
BindingDB Entry DOI: 10.7270/Q2P2708R
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077848
PNG
(3,3-Bis-(4-hydroxy-phenyl)-3H-benzo[de]isochromen-...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)cc1
Show InChI InChI=1S/C24H16O4/c25-18-11-7-16(8-12-18)24(17-9-13-19(26)14-10-17)21-6-2-4-15-3-1-5-20(22(15)21)23(27)28-24/h1-14,25-26H
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2.80E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


J Med Chem 42: 2112-24 (1999)


Article DOI: 10.1021/jm9900016
BindingDB Entry DOI: 10.7270/Q23F4NT5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM16127
PNG
(2,2 -methanediylbis(1H-benzimidazole-6-carboximida...)
Show SMILES NC(=N)c1ccc2nc(Cc3nc4ccc(cc4[nH]3)C(N)=N)[nH]c2c1
Show InChI InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
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3.70E+3n/an/an/an/an/an/an/an/a



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18753
PNG
(4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatr...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2ccc(Cl)c3cccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H
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4.10E+3 -30.2n/an/an/an/an/a7.420



University of California at San Francisco



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


Acta Crystallogr D Biol Crystallogr 61: 1320-34 (2005)


Article DOI: 10.1107/S0907444905022638
BindingDB Entry DOI: 10.7270/Q2WS8RHG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate Synthase (TS)


(Cryptococcus neoformans)
BDBM18753
PNG
(4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatr...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2ccc(Cl)c3cccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H
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4.10E+3 -30.2n/an/an/an/an/a7.420



University of California at San Francisco



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


Acta Crystallogr D Biol Crystallogr 61: 1320-34 (2005)


Article DOI: 10.1107/S0907444905022638
BindingDB Entry DOI: 10.7270/Q2WS8RHG
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077844
PNG
(3,3-Bis-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one ...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1
Show InChI InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
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4.70E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


J Med Chem 42: 2112-24 (1999)


Article DOI: 10.1021/jm9900016
BindingDB Entry DOI: 10.7270/Q23F4NT5
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM16304
PNG
(2-(1H-1,3-benzodiazol-2-ylcarbonyl)-1H-1,3-benzodi...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)C(=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C16H12N6O/c17-14(18)8-5-6-11-12(7-8)22-16(21-11)13(23)15-19-9-3-1-2-4-10(9)20-15/h1-7H,(H3,17,18)(H,19,20)(H,21,22)
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5.72E+3n/an/an/an/an/an/an/an/a



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077846
PNG
(6-Bromo-3,3-bis-(3-chloro-4-hydroxy-phenyl)-3H-ben...)
Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3c(Br)ccc1c23)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C24H13BrCl2O4/c25-17-7-6-16-22-14(17)2-1-3-15(22)23(30)31-24(16,12-4-8-20(28)18(26)10-12)13-5-9-21(29)19(27)11-13/h1-11,28-29H
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6.30E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


J Med Chem 42: 2112-24 (1999)


Article DOI: 10.1021/jm9900016
BindingDB Entry DOI: 10.7270/Q23F4NT5
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077851
PNG
(3,3-Bis-(4-hydroxy-phenyl)-3H-naphtho[2,3-c]furan-...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2cc3ccccc3cc12)c1ccc(O)cc1
Show InChI InChI=1S/C24H16O4/c25-19-9-5-17(6-10-19)24(18-7-11-20(26)12-8-18)22-14-16-4-2-1-3-15(16)13-21(22)23(27)28-24/h1-14,25-26H
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7.00E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


J Med Chem 42: 2112-24 (1999)


Article DOI: 10.1021/jm9900016
BindingDB Entry DOI: 10.7270/Q23F4NT5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM16309
PNG
(2-(quinolin-8-yl)-1H-1,3-benzodiazole-6-carboximid...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cccc2cccnc12
Show InChI InChI=1S/C17H13N5/c18-16(19)11-6-7-13-14(9-11)22-17(21-13)12-5-1-3-10-4-2-8-20-15(10)12/h1-9H,(H3,18,19)(H,21,22)
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8.04E+3 -28.8n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM16308
PNG
(2-(isoquinolin-1-yl)-1H-1,3-benzodiazole-6-carboxi...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1nccc2ccccc12
Show InChI InChI=1S/C17H13N5/c18-16(19)11-5-6-13-14(9-11)22-17(21-13)15-12-4-2-1-3-10(12)7-8-20-15/h1-9H,(H3,18,19)(H,21,22)
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8.80E+3n/an/an/an/an/an/an/an/a



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM16127
PNG
(2,2 -methanediylbis(1H-benzimidazole-6-carboximida...)
Show SMILES NC(=N)c1ccc2nc(Cc3nc4ccc(cc4[nH]3)C(N)=N)[nH]c2c1
Show InChI InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
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1.00E+4n/an/an/an/an/an/an/an/a



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM16307
PNG
(2-(pyridin-2-ylmethyl)-1H-1,3-benzodiazole-6-carbo...)
Show SMILES NC(=N)c1ccc2nc(Cc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C14H13N5/c15-14(16)9-4-5-11-12(7-9)19-13(18-11)8-10-3-1-2-6-17-10/h1-7H,8H2,(H3,15,16)(H,18,19)
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1.05E+4 -28.1n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
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