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PubMed code 10498197

Compile data set for download or QSAR
Found 58 hits of Enzyme Inhibition Constant Data   
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
Prothrombin


(Homo sapiens (Human))		BDBM50080924
PNG
(CHEMBL83260 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3Cl)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H40ClN7O4S/c35-26-13-5-4-12-25(26)19-28-33(46)40(15-6-10-23-8-2-1-3-9-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-14-17-47-32)18-24-11-7-16-41(20-24)34(36)37/h1-5,8-9,12-14,17,24,27-28H,6-7,10-11,15-16,18-22H2,(H3,36,37)(H,39,43)/t24?,27-,28+/m0/s1
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 1.20n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080911
PNG
(2-((S)-4-Benzyl-2-naphthalen-2-ylmethyl-3,6-dioxo-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@@H](Cc3ccc4ccccc4c3)C(=O)N(Cc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C36H39N7O4S/c37-36(38)41-15-6-9-26(21-41)18-29(33(46)34-39-14-16-48-34)40-31(44)22-43-30(19-25-12-13-27-10-4-5-11-28(27)17-25)35(47)42(23-32(43)45)20-24-7-2-1-3-8-24/h1-5,7-8,10-14,16-17,26,29-30H,6,9,15,18-23H2,(H3,37,38)(H,40,44)/t26?,29-,30-/m0/s1
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 3.5n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080920
PNG
(CHEMBL313769 | N-[(S)-1-(1-Carbamimidoyl-piperidin...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H39Cl2N7O4S/c35-25-11-10-23(16-26(25)36)18-28-33(47)41(13-4-8-22-6-2-1-3-7-22)21-30(45)43(28)20-29(44)40-27(31(46)32-39-12-15-48-32)17-24-9-5-14-42(19-24)34(37)38/h1-3,6-7,10-12,15-16,24,27-28H,4-5,8-9,13-14,17-21H2,(H3,37,38)(H,40,44)/t24?,27-,28+/m0/s1
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 8n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080916
PNG
(CHEMBL84084 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3cccc(Cl)c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H40ClN7O4S/c35-26-12-4-9-24(17-26)19-28-33(46)40(14-5-10-23-7-2-1-3-8-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-13-16-47-32)18-25-11-6-15-41(20-25)34(36)37/h1-4,7-9,12-13,16-17,25,27-28H,5-6,10-11,14-15,18-22H2,(H3,36,37)(H,39,43)/t25?,27-,28+/m0/s1
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 20n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080915
PNG
(2-((R)-2-Benzyl-4-butyl-3,6-dioxo-piperazin-1-yl)-...)
Show SMILES CCCCN1CC(=O)N(CC(=O)N[C@@H](CC2CCCN(C2)C(N)=N)C(=O)c2nccs2)[C@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C29H39N7O4S/c1-2-3-12-34-19-25(38)36(23(28(34)40)16-20-8-5-4-6-9-20)18-24(37)33-22(26(39)27-32-11-14-41-27)15-21-10-7-13-35(17-21)29(30)31/h4-6,8-9,11,14,21-23H,2-3,7,10,12-13,15-19H2,1H3,(H3,30,31)(H,33,37)/t21?,22-,23+/m0/s1
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 32n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080913
PNG
((S)-2-{2-[(R)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propy...)
Show SMILES CNC(=O)[C@H](CC1CCCN(C1)C(N)=N)NC(=O)CN1[C@H](Cc2ccccc2)C(=O)N(CCCc2ccccc2)CC1=O
Show InChI InChI=1S/C32H43N7O4/c1-35-30(42)26(18-25-15-9-17-38(20-25)32(33)34)36-28(40)21-39-27(19-24-12-6-3-7-13-24)31(43)37(22-29(39)41)16-8-14-23-10-4-2-5-11-23/h2-7,10-13,25-27H,8-9,14-22H2,1H3,(H3,33,34)(H,35,42)(H,36,40)/t25?,26-,27+/m0/s1
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 55n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080918
PNG
(CHEMBL408553 | N-[(S)-1-(1-Carbamimidoyl-piperidin...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccc4ccccc4c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C38H43N7O4S/c39-38(40)44-18-7-11-28(23-44)21-31(35(48)36-41-16-19-50-36)42-33(46)24-45-32(22-27-14-15-29-12-4-5-13-30(29)20-27)37(49)43(25-34(45)47)17-6-10-26-8-2-1-3-9-26/h1-5,8-9,12-16,19-20,28,31-32H,6-7,10-11,17-18,21-25H2,(H3,39,40)(H,42,46)/t28?,31-,32+/m0/s1
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 55n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080930
PNG
(2-[(R)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propyl)-pipe...)
Show SMILES [H][C@@]1(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)CCCN(C1)C(N)=N
Show InChI InChI=1S/C34H41N7O4S/c35-34(36)40-17-8-14-26(21-40)19-27(31(44)32-37-15-18-46-32)38-29(42)22-41-28(20-25-11-5-2-6-12-25)33(45)39(23-30(41)43)16-7-13-24-9-3-1-4-10-24/h1-6,9-12,15,18,26-28H,7-8,13-14,16-17,19-23H2,(H3,35,36)(H,38,42)/t26?,27-,28+/m0/s1
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 55n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080917
PNG
(CHEMBL83001 | N-[(S)-2-Benzothiazol-2-yl-1-(1-carb...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nc3ccccc3s2)C1
Show InChI InChI=1S/C38H43N7O4S/c39-38(40)44-20-10-16-28(23-44)21-30(35(48)36-42-29-17-7-8-18-32(29)50-36)41-33(46)24-45-31(22-27-13-5-2-6-14-27)37(49)43(25-34(45)47)19-9-15-26-11-3-1-4-12-26/h1-8,11-14,17-18,28,30-31H,9-10,15-16,19-25H2,(H3,39,40)(H,41,46)/t28?,30-,31+/m0/s1
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 80n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080914
PNG
(2-[(R)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propyl)-pipe...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)N2CCCC2)C1
Show InChI InChI=1S/C35H47N7O4/c36-35(37)41-20-10-16-28(23-41)21-29(33(45)39-17-7-8-18-39)38-31(43)24-42-30(22-27-13-5-2-6-14-27)34(46)40(25-32(42)44)19-9-15-26-11-3-1-4-12-26/h1-6,11-14,28-30H,7-10,15-25H2,(H3,36,37)(H,38,43)/t28?,29-,30+/m0/s1
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 130n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080912
PNG
(2-[(R)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propyl)-pipe...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)N2CCCCC2)C1
Show InChI InChI=1S/C36H49N7O4/c37-36(38)42-21-11-17-29(24-42)22-30(34(46)40-18-8-3-9-19-40)39-32(44)25-43-31(23-28-14-6-2-7-15-28)35(47)41(26-33(43)45)20-10-16-27-12-4-1-5-13-27/h1-2,4-7,12-15,29-31H,3,8-11,16-26H2,(H3,37,38)(H,39,44)/t29?,30-,31+/m0/s1
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 825n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080924
PNG
(CHEMBL83260 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3Cl)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H40ClN7O4S/c35-26-13-5-4-12-25(26)19-28-33(46)40(15-6-10-23-8-2-1-3-9-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-14-17-47-32)18-24-11-7-16-41(20-24)34(36)37/h1-5,8-9,12-14,17,24,27-28H,6-7,10-11,15-16,18-22H2,(H3,36,37)(H,39,43)/t24?,27-,28+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080920
PNG
(CHEMBL313769 | N-[(S)-1-(1-Carbamimidoyl-piperidin...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H39Cl2N7O4S/c35-25-11-10-23(16-26(25)36)18-28-33(47)41(13-4-8-22-6-2-1-3-7-22)21-30(45)43(28)20-29(44)40-27(31(46)32-39-12-15-48-32)17-24-9-5-14-42(19-24)34(37)38/h1-3,6-7,10-12,15-16,24,27-28H,4-5,8-9,13-14,17-21H2,(H3,37,38)(H,40,44)/t24?,27-,28+/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080929
PNG
(2-((R)-2-benzyl-3,6-dioxo-4-(3-phenylpropyl)pipera...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1[C@H](Cc2ccccc2)C(=O)N(CCCc2ccccc2)CC1=O)C(=O)c1nccs1
Show InChI InChI=1S/C31H37N7O4S/c32-31(33)35-15-7-14-24(28(41)29-34-16-18-43-29)36-26(39)20-38-25(19-23-11-5-2-6-12-23)30(42)37(21-27(38)40)17-8-13-22-9-3-1-4-10-22/h1-6,9-12,16,18,24-25H,7-8,13-15,17,19-21H2,(H,36,39)(H4,32,33,35)/t24-,25+/m0/s1
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n/an/a 96n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080926
PNG
(2-{(R)-2-Benzyl-4-[3-(4-chloro-phenyl)-propyl]-3,6...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccc(Cl)cc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H40ClN7O4S/c35-26-12-10-23(11-13-26)8-4-15-40-22-30(44)42(28(33(40)46)19-24-6-2-1-3-7-24)21-29(43)39-27(31(45)32-38-14-17-47-32)18-25-9-5-16-41(20-25)34(36)37/h1-3,6-7,10-14,17,25,27-28H,4-5,8-9,15-16,18-22H2,(H3,36,37)(H,39,43)/t25?,27-,28+/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080917
PNG
(CHEMBL83001 | N-[(S)-2-Benzothiazol-2-yl-1-(1-carb...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nc3ccccc3s2)C1
Show InChI InChI=1S/C38H43N7O4S/c39-38(40)44-20-10-16-28(23-44)21-30(35(48)36-42-29-17-7-8-18-32(29)50-36)41-33(46)24-45-31(22-27-13-5-2-6-14-27)37(49)43(25-34(45)47)19-9-15-26-11-3-1-4-12-26/h1-8,11-14,17-18,28,30-31H,9-10,15-16,19-25H2,(H3,39,40)(H,41,46)/t28?,30-,31+/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080921
PNG
(2-{(R)-2-Benzyl-4-[3-(4-methoxy-phenyl)-propyl]-3,...)
Show SMILES COc1ccc(CCCN2CC(=O)N(CC(=O)N[C@@H](CC3CCCN(C3)C(N)=N)C(=O)c3nccs3)[C@H](Cc3ccccc3)C2=O)cc1
Show InChI InChI=1S/C35H43N7O5S/c1-47-27-13-11-24(12-14-27)9-5-16-40-23-31(44)42(29(34(40)46)20-25-7-3-2-4-8-25)22-30(43)39-28(32(45)33-38-15-18-48-33)19-26-10-6-17-41(21-26)35(36)37/h2-4,7-8,11-15,18,26,28-29H,5-6,9-10,16-17,19-23H2,1H3,(H3,36,37)(H,39,43)/t26?,28-,29+/m0/s1
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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080918
PNG
(CHEMBL408553 | N-[(S)-1-(1-Carbamimidoyl-piperidin...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccc4ccccc4c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C38H43N7O4S/c39-38(40)44-18-7-11-28(23-44)21-31(35(48)36-41-16-19-50-36)42-33(46)24-45-32(22-27-14-15-29-12-4-5-13-30(29)20-27)37(49)43(25-34(45)47)17-6-10-26-8-2-1-3-9-26/h1-5,8-9,12-16,19-20,28,31-32H,6-7,10-11,17-18,21-25H2,(H3,39,40)(H,42,46)/t28?,31-,32+/m0/s1
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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080930
PNG
(2-[(R)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propyl)-pipe...)
Show SMILES [H][C@@]1(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)CCCN(C1)C(N)=N
Show InChI InChI=1S/C34H41N7O4S/c35-34(36)40-17-8-14-26(21-40)19-27(31(44)32-37-15-18-46-32)38-29(42)22-41-28(20-25-11-5-2-6-12-25)33(45)39(23-30(41)43)16-7-13-24-9-3-1-4-10-24/h1-6,9-12,15,18,26-28H,7-8,13-14,16-17,19-23H2,(H3,35,36)(H,38,42)/t26?,27-,28+/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080911
PNG
(2-((S)-4-Benzyl-2-naphthalen-2-ylmethyl-3,6-dioxo-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@@H](Cc3ccc4ccccc4c3)C(=O)N(Cc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C36H39N7O4S/c37-36(38)41-15-6-9-26(21-41)18-29(33(46)34-39-14-16-48-34)40-31(44)22-43-30(19-25-12-13-27-10-4-5-11-28(27)17-25)35(47)42(23-32(43)45)20-24-7-2-1-3-8-24/h1-5,7-8,10-14,16-17,26,29-30H,6,9,15,18-23H2,(H3,37,38)(H,40,44)/t26?,29-,30-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080923
PNG
(2-[(R)-2-Benzyl-3,6-dioxo-4-(3-p-tolyl-propyl)-pip...)
Show SMILES Cc1ccc(CCCN2CC(=O)N(CC(=O)N[C@@H](CC3CCCN(C3)C(N)=N)C(=O)c3nccs3)[C@H](Cc3ccccc3)C2=O)cc1
Show InChI InChI=1S/C35H43N7O4S/c1-24-11-13-25(14-12-24)9-5-16-40-23-31(44)42(29(34(40)46)20-26-7-3-2-4-8-26)22-30(43)39-28(32(45)33-38-15-18-47-33)19-27-10-6-17-41(21-27)35(36)37/h2-4,7-8,11-15,18,27-29H,5-6,9-10,16-17,19-23H2,1H3,(H3,36,37)(H,39,43)/t27?,28-,29+/m0/s1
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n/an/a 210n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080922
PNG
(2-{(R)-2-Benzyl-4-[3-(4-nitro-phenyl)-propyl]-3,6-...)
Show SMILES NC([NH-])=[N+]1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccc(cc3)[N+]([O-])=O)CC2=O)C(=O)c2nccs2)C1 |w:1.1|
Show InChI InChI=1S/C34H40N8O6S/c35-34(36)40-16-5-9-25(20-40)18-27(31(45)32-37-14-17-49-32)38-29(43)21-41-28(19-24-6-2-1-3-7-24)33(46)39(22-30(41)44)15-4-8-23-10-12-26(13-11-23)42(47)48/h1-3,6-7,10-14,17,25,27-28H,4-5,8-9,15-16,18-22H2,(H4,35,36,38,43)/t25?,27-,28+/m0/s1
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n/an/a 210n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080919
PNG
(2-{(R)-2-Benzyl-4-[3-(4-hydroxy-phenyl)-propyl]-3,...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccc(O)cc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H41N7O5S/c35-34(36)40-16-5-9-25(20-40)18-27(31(45)32-37-14-17-47-32)38-29(43)21-41-28(19-24-6-2-1-3-7-24)33(46)39(22-30(41)44)15-4-8-23-10-12-26(42)13-11-23/h1-3,6-7,10-14,17,25,27-28,42H,4-5,8-9,15-16,18-22H2,(H3,35,36)(H,38,43)/t25?,27-,28+/m0/s1
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n/an/a 240n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080927
PNG
(2-{(R)-2-Benzyl-4-[3-(3,4-dichloro-phenyl)-propyl]...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccc(Cl)c(Cl)c3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H39Cl2N7O4S/c35-25-11-10-23(16-26(25)36)8-4-13-41-21-30(45)43(28(33(41)47)18-22-6-2-1-3-7-22)20-29(44)40-27(31(46)32-39-12-15-48-32)17-24-9-5-14-42(19-24)34(37)38/h1-3,6-7,10-12,15-16,24,27-28H,4-5,8-9,13-14,17-21H2,(H3,37,38)(H,40,44)/t24?,27-,28+/m0/s1
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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080933
PNG
(CHEMBL83692 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccc(Cl)cc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H40ClN7O4S/c35-26-12-10-24(11-13-26)19-28-33(46)40(15-4-8-23-6-2-1-3-7-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-14-17-47-32)18-25-9-5-16-41(20-25)34(36)37/h1-3,6-7,10-14,17,25,27-28H,4-5,8-9,15-16,18-22H2,(H3,36,37)(H,39,43)/t25?,27-,28+/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080915
PNG
(2-((R)-2-Benzyl-4-butyl-3,6-dioxo-piperazin-1-yl)-...)
Show SMILES CCCCN1CC(=O)N(CC(=O)N[C@@H](CC2CCCN(C2)C(N)=N)C(=O)c2nccs2)[C@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C29H39N7O4S/c1-2-3-12-34-19-25(38)36(23(28(34)40)16-20-8-5-4-6-9-20)18-24(37)33-22(26(39)27-32-11-14-41-27)15-21-10-7-13-35(17-21)29(30)31/h4-6,8-9,11,14,21-23H,2-3,7,10,12-13,15-19H2,1H3,(H3,30,31)(H,33,37)/t21?,22-,23+/m0/s1
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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080925
PNG
(CHEMBL256219 | N-[(S)-1-(1-Carbamimidoyl-piperidin...)
Show SMILES [H][C@@]1(C[C@H](NC(=O)CN2[C@H](C)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)CCCN(C1)C(N)=N
Show InChI InChI=1S/C28H37N7O4S/c1-19-27(39)33(12-5-9-20-7-3-2-4-8-20)18-24(37)35(19)17-23(36)32-22(25(38)26-31-11-14-40-26)15-21-10-6-13-34(16-21)28(29)30/h2-4,7-8,11,14,19,21-22H,5-6,9-10,12-13,15-18H2,1H3,(H3,29,30)(H,32,36)/t19-,21?,22+/m1/s1
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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080934
PNG
(2-[(R)-2-Benzhydryl-3,6-dioxo-4-(3-phenyl-propyl)-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](C(c3ccccc3)c3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C40H45N7O4S/c41-40(42)46-22-11-15-29(25-46)24-32(37(50)38-43-20-23-52-38)44-33(48)26-47-34(49)27-45(21-10-14-28-12-4-1-5-13-28)39(51)36(47)35(30-16-6-2-7-17-30)31-18-8-3-9-19-31/h1-9,12-13,16-20,23,29,32,35-36H,10-11,14-15,21-22,24-27H2,(H3,41,42)(H,44,48)/t29?,32-,36+/m0/s1
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n/an/a 350n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080932
PNG
(2-{(R)-2-Benzyl-4-[3-(4-isopropyl-phenyl)-propyl]-...)
Show SMILES CC(C)c1ccc(CCCN2CC(=O)N(CC(=O)N[C@@H](CC3CCCN(C3)C(N)=N)C(=O)c3nccs3)[C@H](Cc3ccccc3)C2=O)cc1
Show InChI InChI=1S/C37H47N7O4S/c1-25(2)29-14-12-26(13-15-29)10-6-17-42-24-33(46)44(31(36(42)48)21-27-8-4-3-5-9-27)23-32(45)41-30(34(47)35-40-16-19-49-35)20-28-11-7-18-43(22-28)37(38)39/h3-5,8-9,12-16,19,25,28,30-31H,6-7,10-11,17-18,20-24H2,1-2H3,(H3,38,39)(H,41,45)/t28?,30-,31+/m0/s1
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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080916
PNG
(CHEMBL84084 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3cccc(Cl)c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H40ClN7O4S/c35-26-12-4-9-24(17-26)19-28-33(46)40(14-5-10-23-7-2-1-3-8-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-13-16-47-32)18-25-11-6-15-41(20-25)34(36)37/h1-4,7-9,12-13,16-17,25,27-28H,5-6,10-11,14-15,18-22H2,(H3,36,37)(H,39,43)/t25?,27-,28+/m0/s1
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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080913
PNG
((S)-2-{2-[(R)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propy...)
Show SMILES CNC(=O)[C@H](CC1CCCN(C1)C(N)=N)NC(=O)CN1[C@H](Cc2ccccc2)C(=O)N(CCCc2ccccc2)CC1=O
Show InChI InChI=1S/C32H43N7O4/c1-35-30(42)26(18-25-15-9-17-38(20-25)32(33)34)36-28(40)21-39-27(19-24-12-6-3-7-13-24)31(43)37(22-29(39)41)16-8-14-23-10-4-2-5-11-23/h2-7,10-13,25-27H,8-9,14-22H2,1H3,(H3,33,34)(H,35,42)(H,36,40)/t25?,26-,27+/m0/s1
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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080914
PNG
(2-[(R)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propyl)-pipe...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)N2CCCC2)C1
Show InChI InChI=1S/C35H47N7O4/c36-35(37)41-20-10-16-28(23-41)21-29(33(45)39-17-7-8-18-39)38-31(43)24-42-30(22-27-13-5-2-6-14-27)34(46)40(25-32(42)44)19-9-15-26-11-3-1-4-12-26/h1-6,11-14,28-30H,7-10,15-25H2,(H3,36,37)(H,38,43)/t28?,29-,30+/m0/s1
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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080925
PNG
(CHEMBL256219 | N-[(S)-1-(1-Carbamimidoyl-piperidin...)
Show SMILES [H][C@@]1(C[C@H](NC(=O)CN2[C@H](C)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)CCCN(C1)C(N)=N
Show InChI InChI=1S/C28H37N7O4S/c1-19-27(39)33(12-5-9-20-7-3-2-4-8-20)18-24(37)35(19)17-23(36)32-22(25(38)26-31-11-14-40-26)15-21-10-6-13-34(16-21)28(29)30/h2-4,7-8,11,14,19,21-22H,5-6,9-10,12-13,15-18H2,1H3,(H3,29,30)(H,32,36)/t19-,21?,22+/m1/s1
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n/an/a 880n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080928
PNG
(2-((R)-2-Benzyl-3,6-dioxo-4-phenethyl-piperazin-1-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C33H39N7O4S/c34-33(35)39-15-7-12-25(20-39)18-26(30(43)31-36-14-17-45-31)37-28(41)21-40-27(19-24-10-5-2-6-11-24)32(44)38(22-29(40)42)16-13-23-8-3-1-4-9-23/h1-6,8-11,14,17,25-27H,7,12-13,15-16,18-22H2,(H3,34,35)(H,37,41)/t25?,26-,27+/m0/s1
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n/an/a 990n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080931
PNG
(CHEMBL84083 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(Cc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C32H37N7O4S/c33-32(34)37-14-7-12-24(19-37)16-25(29(42)30-35-13-15-44-30)36-27(40)20-39-26(17-22-8-3-1-4-9-22)31(43)38(21-28(39)41)18-23-10-5-2-6-11-23/h1-6,8-11,13,15,24-26H,7,12,14,16-21H2,(H3,33,34)(H,36,40)/t24?,25-,26+/m0/s1
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n/an/a 1.23E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080913
PNG
((S)-2-{2-[(R)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propy...)
Show SMILES CNC(=O)[C@H](CC1CCCN(C1)C(N)=N)NC(=O)CN1[C@H](Cc2ccccc2)C(=O)N(CCCc2ccccc2)CC1=O
Show InChI InChI=1S/C32H43N7O4/c1-35-30(42)26(18-25-15-9-17-38(20-25)32(33)34)36-28(40)21-39-27(19-24-12-6-3-7-13-24)31(43)37(22-29(39)41)16-8-14-23-10-4-2-5-11-23/h2-7,10-13,25-27H,8-9,14-22H2,1H3,(H3,33,34)(H,35,42)(H,36,40)/t25?,26-,27+/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080929
PNG
(2-((R)-2-benzyl-3,6-dioxo-4-(3-phenylpropyl)pipera...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1[C@H](Cc2ccccc2)C(=O)N(CCCc2ccccc2)CC1=O)C(=O)c1nccs1
Show InChI InChI=1S/C31H37N7O4S/c32-31(33)35-15-7-14-24(28(41)29-34-16-18-43-29)36-26(39)20-38-25(19-23-11-5-2-6-12-23)30(42)37(21-27(38)40)17-8-13-22-9-3-1-4-10-22/h1-6,9-12,16,18,24-25H,7-8,13-15,17,19-21H2,(H,36,39)(H4,32,33,35)/t24-,25+/m0/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080917
PNG
(CHEMBL83001 | N-[(S)-2-Benzothiazol-2-yl-1-(1-carb...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nc3ccccc3s2)C1
Show InChI InChI=1S/C38H43N7O4S/c39-38(40)44-20-10-16-28(23-44)21-30(35(48)36-42-29-17-7-8-18-32(29)50-36)41-33(46)24-45-31(22-27-13-5-2-6-14-27)37(49)43(25-34(45)47)19-9-15-26-11-3-1-4-12-26/h1-8,11-14,17-18,28,30-31H,9-10,15-16,19-25H2,(H3,39,40)(H,41,46)/t28?,30-,31+/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080923
PNG
(2-[(R)-2-Benzyl-3,6-dioxo-4-(3-p-tolyl-propyl)-pip...)
Show SMILES Cc1ccc(CCCN2CC(=O)N(CC(=O)N[C@@H](CC3CCCN(C3)C(N)=N)C(=O)c3nccs3)[C@H](Cc3ccccc3)C2=O)cc1
Show InChI InChI=1S/C35H43N7O4S/c1-24-11-13-25(14-12-24)9-5-16-40-23-31(44)42(29(34(40)46)20-26-7-3-2-4-8-26)22-30(43)39-28(32(45)33-38-15-18-47-33)19-27-10-6-17-41(21-27)35(36)37/h2-4,7-8,11-15,18,27-29H,5-6,9-10,16-17,19-23H2,1H3,(H3,36,37)(H,39,43)/t27?,28-,29+/m0/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080916
PNG
(CHEMBL84084 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3cccc(Cl)c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H40ClN7O4S/c35-26-12-4-9-24(17-26)19-28-33(46)40(14-5-10-23-7-2-1-3-8-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-13-16-47-32)18-25-11-6-15-41(20-25)34(36)37/h1-4,7-9,12-13,16-17,25,27-28H,5-6,10-11,14-15,18-22H2,(H3,36,37)(H,39,43)/t25?,27-,28+/m0/s1
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n/an/a 4.80E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080926
PNG
(2-{(R)-2-Benzyl-4-[3-(4-chloro-phenyl)-propyl]-3,6...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccc(Cl)cc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H40ClN7O4S/c35-26-12-10-23(11-13-26)8-4-15-40-22-30(44)42(28(33(40)46)19-24-6-2-1-3-7-24)21-29(43)39-27(31(45)32-38-14-17-47-32)18-25-9-5-16-41(20-25)34(36)37/h1-3,6-7,10-14,17,25,27-28H,4-5,8-9,15-16,18-22H2,(H3,36,37)(H,39,43)/t25?,27-,28+/m0/s1
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n/an/a 4.80E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080912
PNG
(2-[(R)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propyl)-pipe...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)N2CCCCC2)C1
Show InChI InChI=1S/C36H49N7O4/c37-36(38)42-21-11-17-29(24-42)22-30(34(46)40-18-8-3-9-19-40)39-32(44)25-43-31(23-28-14-6-2-7-15-28)35(47)41(26-33(43)45)20-10-16-27-12-4-1-5-13-27/h1-2,4-7,12-15,29-31H,3,8-11,16-26H2,(H3,37,38)(H,39,44)/t29?,30-,31+/m0/s1
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n/an/a 6.60E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080932
PNG
(2-{(R)-2-Benzyl-4-[3-(4-isopropyl-phenyl)-propyl]-...)
Show SMILES CC(C)c1ccc(CCCN2CC(=O)N(CC(=O)N[C@@H](CC3CCCN(C3)C(N)=N)C(=O)c3nccs3)[C@H](Cc3ccccc3)C2=O)cc1
Show InChI InChI=1S/C37H47N7O4S/c1-25(2)29-14-12-26(13-15-29)10-6-17-42-24-33(46)44(31(36(42)48)21-27-8-4-3-5-9-27)23-32(45)41-30(34(47)35-40-16-19-49-35)20-28-11-7-18-43(22-28)37(38)39/h3-5,8-9,12-16,19,25,28,30-31H,6-7,10-11,17-18,20-24H2,1-2H3,(H3,38,39)(H,41,45)/t28?,30-,31+/m0/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080927
PNG
(2-{(R)-2-Benzyl-4-[3-(3,4-dichloro-phenyl)-propyl]...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccc(Cl)c(Cl)c3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H39Cl2N7O4S/c35-25-11-10-23(16-26(25)36)8-4-13-41-21-30(45)43(28(33(41)47)18-22-6-2-1-3-7-22)20-29(44)40-27(31(46)32-39-12-15-48-32)17-24-9-5-14-42(19-24)34(37)38/h1-3,6-7,10-12,15-16,24,27-28H,4-5,8-9,13-14,17-21H2,(H3,37,38)(H,40,44)/t24?,27-,28+/m0/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080920
PNG
(CHEMBL313769 | N-[(S)-1-(1-Carbamimidoyl-piperidin...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H39Cl2N7O4S/c35-25-11-10-23(16-26(25)36)18-28-33(47)41(13-4-8-22-6-2-1-3-7-22)21-30(45)43(28)20-29(44)40-27(31(46)32-39-12-15-48-32)17-24-9-5-14-42(19-24)34(37)38/h1-3,6-7,10-12,15-16,24,27-28H,4-5,8-9,13-14,17-21H2,(H3,37,38)(H,40,44)/t24?,27-,28+/m0/s1
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n/an/a 7.80E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080934
PNG
(2-[(R)-2-Benzhydryl-3,6-dioxo-4-(3-phenyl-propyl)-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](C(c3ccccc3)c3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C40H45N7O4S/c41-40(42)46-22-11-15-29(25-46)24-32(37(50)38-43-20-23-52-38)44-33(48)26-47-34(49)27-45(21-10-14-28-12-4-1-5-13-28)39(51)36(47)35(30-16-6-2-7-17-30)31-18-8-3-9-19-31/h1-9,12-13,16-20,23,29,32,35-36H,10-11,14-15,21-22,24-27H2,(H3,41,42)(H,44,48)/t29?,32-,36+/m0/s1
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n/an/a 8.50E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080914
PNG
(2-[(R)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propyl)-pipe...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)N2CCCC2)C1
Show InChI InChI=1S/C35H47N7O4/c36-35(37)41-20-10-16-28(23-41)21-29(33(45)39-17-7-8-18-39)38-31(43)24-42-30(22-27-13-5-2-6-14-27)34(46)40(25-32(42)44)19-9-15-26-11-3-1-4-12-26/h1-6,11-14,28-30H,7-10,15-25H2,(H3,36,37)(H,38,43)/t28?,29-,30+/m0/s1
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n/an/a 8.70E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080930
PNG
(2-[(R)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propyl)-pipe...)
Show SMILES [H][C@@]1(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)CCCN(C1)C(N)=N
Show InChI InChI=1S/C34H41N7O4S/c35-34(36)40-17-8-14-26(21-40)19-27(31(44)32-37-15-18-46-32)38-29(42)22-41-28(20-25-11-5-2-6-12-25)33(45)39(23-30(41)43)16-7-13-24-9-3-1-4-10-24/h1-6,9-12,15,18,26-28H,7-8,13-14,16-17,19-23H2,(H3,35,36)(H,38,42)/t26?,27-,28+/m0/s1
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n/an/a 9.10E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080922
PNG
(2-{(R)-2-Benzyl-4-[3-(4-nitro-phenyl)-propyl]-3,6-...)
Show SMILES NC([NH-])=[N+]1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccc(cc3)[N+]([O-])=O)CC2=O)C(=O)c2nccs2)C1 |w:1.1|
Show InChI InChI=1S/C34H40N8O6S/c35-34(36)40-16-5-9-25(20-40)18-27(31(45)32-37-14-17-49-32)38-29(43)21-41-28(19-24-6-2-1-3-7-24)33(46)39(22-30(41)44)15-4-8-23-10-12-26(13-11-23)42(47)48/h1-3,6-7,10-14,17,25,27-28H,4-5,8-9,15-16,18-22H2,(H4,35,36,38,43)/t25?,27-,28+/m0/s1
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n/an/a 9.10E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080924
PNG
(CHEMBL83260 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3Cl)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H40ClN7O4S/c35-26-13-5-4-12-25(26)19-28-33(46)40(15-6-10-23-8-2-1-3-9-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-14-17-47-32)18-24-11-7-16-41(20-24)34(36)37/h1-5,8-9,12-14,17,24,27-28H,6-7,10-11,15-16,18-22H2,(H3,36,37)(H,39,43)/t24?,27-,28+/m0/s1
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n/an/a 9.70E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080911
PNG
(2-((S)-4-Benzyl-2-naphthalen-2-ylmethyl-3,6-dioxo-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@@H](Cc3ccc4ccccc4c3)C(=O)N(Cc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C36H39N7O4S/c37-36(38)41-15-6-9-26(21-41)18-29(33(46)34-39-14-16-48-34)40-31(44)22-43-30(19-25-12-13-27-10-4-5-11-28(27)17-25)35(47)42(23-32(43)45)20-24-7-2-1-3-8-24/h1-5,7-8,10-14,16-17,26,29-30H,6,9,15,18-23H2,(H3,37,38)(H,40,44)/t26?,29-,30-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080921
PNG
(2-{(R)-2-Benzyl-4-[3-(4-methoxy-phenyl)-propyl]-3,...)
Show SMILES COc1ccc(CCCN2CC(=O)N(CC(=O)N[C@@H](CC3CCCN(C3)C(N)=N)C(=O)c3nccs3)[C@H](Cc3ccccc3)C2=O)cc1
Show InChI InChI=1S/C35H43N7O5S/c1-47-27-13-11-24(12-14-27)9-5-16-40-23-31(44)42(29(34(40)46)20-25-7-3-2-4-8-25)22-30(43)39-28(32(45)33-38-15-18-48-33)19-26-10-6-17-41(21-26)35(36)37/h2-4,7-8,11-15,18,26,28-29H,5-6,9-10,16-17,19-23H2,1H3,(H3,36,37)(H,39,43)/t26?,28-,29+/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080915
PNG
(2-((R)-2-Benzyl-4-butyl-3,6-dioxo-piperazin-1-yl)-...)
Show SMILES CCCCN1CC(=O)N(CC(=O)N[C@@H](CC2CCCN(C2)C(N)=N)C(=O)c2nccs2)[C@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C29H39N7O4S/c1-2-3-12-34-19-25(38)36(23(28(34)40)16-20-8-5-4-6-9-20)18-24(37)33-22(26(39)27-32-11-14-41-27)15-21-10-7-13-35(17-21)29(30)31/h4-6,8-9,11,14,21-23H,2-3,7,10,12-13,15-19H2,1H3,(H3,30,31)(H,33,37)/t21?,22-,23+/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080933
PNG
(CHEMBL83692 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccc(Cl)cc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H40ClN7O4S/c35-26-12-10-24(11-13-26)19-28-33(46)40(15-4-8-23-6-2-1-3-7-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-14-17-47-32)18-25-9-5-16-41(20-25)34(36)37/h1-3,6-7,10-14,17,25,27-28H,4-5,8-9,15-16,18-22H2,(H3,36,37)(H,39,43)/t25?,27-,28+/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080918
PNG
(CHEMBL408553 | N-[(S)-1-(1-Carbamimidoyl-piperidin...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccc4ccccc4c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C38H43N7O4S/c39-38(40)44-18-7-11-28(23-44)21-31(35(48)36-41-16-19-50-36)42-33(46)24-45-32(22-27-14-15-29-12-4-5-13-30(29)20-27)37(49)43(25-34(45)47)17-6-10-26-8-2-1-3-9-26/h1-5,8-9,12-16,19-20,28,31-32H,6-7,10-11,17-18,21-25H2,(H3,39,40)(H,42,46)/t28?,31-,32+/m0/s1
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n/an/a 1.82E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080931
PNG
(CHEMBL84083 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(Cc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C32H37N7O4S/c33-32(34)37-14-7-12-24(19-37)16-25(29(42)30-35-13-15-44-30)36-27(40)20-39-26(17-22-8-3-1-4-9-22)31(43)38(21-28(39)41)18-23-10-5-2-6-11-23/h1-6,8-11,13,15,24-26H,7,12,14,16-21H2,(H3,33,34)(H,36,40)/t24?,25-,26+/m0/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080919
PNG
(2-{(R)-2-Benzyl-4-[3-(4-hydroxy-phenyl)-propyl]-3,...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCCc3ccc(O)cc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H41N7O5S/c35-34(36)40-16-5-9-25(20-40)18-27(31(45)32-37-14-17-47-32)38-29(43)21-41-28(19-24-6-2-1-3-7-24)33(46)39(22-30(41)44)15-4-8-23-10-12-26(42)13-11-23/h1-3,6-7,10-14,17,25,27-28,42H,4-5,8-9,15-16,18-22H2,(H3,35,36)(H,38,43)/t25?,27-,28+/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50080928
PNG
(2-((R)-2-Benzyl-3,6-dioxo-4-phenethyl-piperazin-1-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3)C(=O)N(CCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C33H39N7O4S/c34-33(35)39-15-7-12-25(20-39)18-26(30(43)31-36-14-17-45-31)37-28(41)21-40-27(19-24-10-5-2-6-11-24)32(44)38(22-29(40)42)16-13-23-8-3-1-4-9-23/h1-6,8-11,14,17,25-27H,7,12-13,15-16,18-22H2,(H3,34,35)(H,37,41)/t25?,26-,27+/m0/s1
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n/an/a 4.50E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against trypsin was determined

Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%