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10 similar compounds to monomer 50066333

Compile data set for download or QSAR
Wt: 490.9
BDBM50131469
Wt: 450.9
BDBM50066332
Wt: 479.0
BDBM50066334
Wt: 451.9
BDBM50066335
Wt: 479.9
BDBM50066338
Wt: 505.0
BDBM50131461
Wt: 533.0
BDBM50131463
Wt: 519.0
BDBM50131468
Wt: 505.0
BDBM50331669
Wt: 490.9
BDBM50400806

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 30 hits for monomerid = 50131469,50066332,50066334,50066335,50066338,50131461,50131463,50131468,50331669,50400806   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50131463
PNG
((6S,12R)-25-Chloro-11-cyclohexyl-21-oxa-3,9,12,18-...)
Show SMILES Clc1ccc2OCC(=O)NCCCCC(=O)N[C@H](C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1
Show InChI InChI=1S/C27H37ClN4O5/c28-20-11-12-22-19(15-20)16-30-26(35)21-9-6-14-32(21)27(36)25(18-7-2-1-3-8-18)31-23(33)10-4-5-13-29-24(34)17-37-22/h11-12,15,18,21,25H,1-10,13-14,16-17H2,(H,29,34)(H,30,35)(H,31,33)/t21-,25+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Med Chem 54: 1961-2004 (2011)


Article DOI: 10.1021/jm1012374
BindingDB Entry DOI: 10.7270/Q28C9XDV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50131468
PNG
((S)-24-Chloro-11-(R)-cyclohexyl-20-oxa-3,9,12,17-t...)
Show SMILES Clc1ccc2OCC(=O)NCCCC(=O)N[C@H](C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1
Show InChI InChI=1S/C26H35ClN4O5/c27-19-10-11-21-18(14-19)15-29-25(34)20-8-5-13-31(20)26(35)24(17-6-2-1-3-7-17)30-22(32)9-4-12-28-23(33)16-36-21/h10-11,14,17,20,24H,1-9,12-13,15-16H2,(H,28,33)(H,29,34)(H,30,32)/t20-,24+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Med Chem 54: 1961-2004 (2011)


Article DOI: 10.1021/jm1012374
BindingDB Entry DOI: 10.7270/Q28C9XDV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50400806
PNG
(CHEMBL2204325)
Show SMILES Clc1ccc2OCC(=O)NCC(=O)N[C@H](C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1
Show InChI InChI=1S/C24H31ClN4O5/c25-17-8-9-19-16(11-17)12-27-23(32)18-7-4-10-29(18)24(33)22(15-5-2-1-3-6-15)28-20(30)13-26-21(31)14-34-19/h8-9,11,15,18,22H,1-7,10,12-14H2,(H,26,31)(H,27,32)(H,28,30)/t18-,22+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Med Chem 54: 1961-2004 (2011)


Article DOI: 10.1021/jm1012374
BindingDB Entry DOI: 10.7270/Q28C9XDV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50131468
PNG
((S)-24-Chloro-11-(R)-cyclohexyl-20-oxa-3,9,12,17-t...)
Show SMILES Clc1ccc2OCC(=O)NCCCC(=O)N[C@H](C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1
Show InChI InChI=1S/C26H35ClN4O5/c27-19-10-11-21-18(14-19)15-29-25(34)20-8-5-13-31(20)26(35)24(17-6-2-1-3-7-17)30-22(32)9-4-12-28-23(33)16-36-21/h10-11,14,17,20,24H,1-9,12-13,15-16H2,(H,28,33)(H,29,34)(H,30,32)/t20-,24+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa


Bioorg Med Chem Lett 13: 2781-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00506-7
BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50331669
PNG
((6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,...)
Show SMILES Clc1ccc2OCC(=O)NCCC(=O)N[C@H](C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1
Show InChI InChI=1S/C25H33ClN4O5/c26-18-8-9-20-17(13-18)14-28-24(33)19-7-4-12-30(19)25(34)23(16-5-2-1-3-6-16)29-21(31)10-11-27-22(32)15-35-20/h8-9,13,16,19,23H,1-7,10-12,14-15H2,(H,27,32)(H,28,33)(H,29,31)/t19-,23+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Med Chem 54: 1961-2004 (2011)


Article DOI: 10.1021/jm1012374
BindingDB Entry DOI: 10.7270/Q28C9XDV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50066338
PNG
(CHEMBL327115 | [2-({[(S)-1-((R)-2-Amino-2-cyclohex...)
Show SMILES CCOC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
Show InChI InChI=1S/C24H34ClN3O5/c1-2-32-21(29)15-33-20-11-10-18(25)13-17(20)14-27-23(30)19-9-6-12-28(19)24(31)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)/t19-,22+/m0/s1
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0.450n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated on serine protease thrombin.


J Med Chem 41: 3210-9 (1998)


Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50066332
PNG
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(N)=O
Show InChI InChI=1S/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/t17-,20+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated on serine protease thrombin.


J Med Chem 41: 3210-9 (1998)


Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50066334
PNG
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
Show InChI InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1
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0.740n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated on serine protease thrombin.


J Med Chem 41: 3210-9 (1998)


Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50066334
PNG
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
Show InChI InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1
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0.740n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin in human plasma


Bioorg Med Chem Lett 13: 161-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00946-0
BindingDB Entry DOI: 10.7270/Q2348JQ0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50131463
PNG
((6S,12R)-25-Chloro-11-cyclohexyl-21-oxa-3,9,12,18-...)
Show SMILES Clc1ccc2OCC(=O)NCCCCC(=O)N[C@H](C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1
Show InChI InChI=1S/C27H37ClN4O5/c28-20-11-12-22-19(15-20)16-30-26(35)21-9-6-14-32(21)27(36)25(18-7-2-1-3-8-18)31-23(33)10-4-5-13-29-24(34)17-37-22/h11-12,15,18,21,25H,1-10,13-14,16-17H2,(H,29,34)(H,30,35)(H,31,33)/t21-,25+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa


Bioorg Med Chem Lett 13: 2781-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00506-7
BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50331669
PNG
((6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,...)
Show SMILES Clc1ccc2OCC(=O)NCCC(=O)N[C@H](C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1
Show InChI InChI=1S/C25H33ClN4O5/c26-18-8-9-20-17(13-18)14-28-24(33)19-7-4-12-30(19)25(34)23(16-5-2-1-3-6-16)29-21(31)10-11-27-22(32)15-35-20/h8-9,13,16,19,23H,1-7,10-12,14-15H2,(H,27,32)(H,28,33)(H,29,31)/t19-,23+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of factor 2a


Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50131461
PNG
((S)-23-Chloro-11-cyclohexyl-19-oxa-3,9,12,16-tetra...)
Show SMILES Clc1ccc2OCC(=O)NCCC(=O)NC(C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1
Show InChI InChI=1S/C25H33ClN4O5/c26-18-8-9-20-17(13-18)14-28-24(33)19-7-4-12-30(19)25(34)23(16-5-2-1-3-6-16)29-21(31)10-11-27-22(32)15-35-20/h8-9,13,16,19,23H,1-7,10-12,14-15H2,(H,27,32)(H,28,33)(H,29,31)/t19-,23?/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa


Bioorg Med Chem Lett 13: 2781-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00506-7
BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50131469
PNG
((S)-22-Chloro-11-cyclohexyl-18-oxa-3,9,12,15-tetra...)
Show SMILES Clc1ccc2OCC(=O)NCC(=O)N[C@H](C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1
Show InChI InChI=1S/C24H31ClN4O5/c25-17-8-9-19-16(11-17)12-27-23(32)18-7-4-10-29(18)24(33)22(15-5-2-1-3-6-15)28-20(30)13-26-21(31)14-34-19/h8-9,11,15,18,22H,1-7,10,12-14H2,(H,26,31)(H,27,32)(H,28,30)/t18-,22+/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa


Bioorg Med Chem Lett 13: 2781-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00506-7
BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50066335
PNG
(CHEMBL111051 | [2-({[(S)-1-((R)-2-Amino-2-cyclohex...)
Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C22H30ClN3O5/c23-16-8-9-18(31-13-19(27)28)15(11-16)12-25-21(29)17-7-4-10-26(17)22(30)20(24)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,24H2,(H,25,29)(H,27,28)/t17-,20+/m0/s1
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60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated on serine protease thrombin.


J Med Chem 41: 3210-9 (1998)


Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50131463
PNG
((6S,12R)-25-Chloro-11-cyclohexyl-21-oxa-3,9,12,18-...)
Show SMILES Clc1ccc2OCC(=O)NCCCCC(=O)N[C@H](C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1
Show InChI InChI=1S/C27H37ClN4O5/c28-20-11-12-22-19(15-20)16-30-26(35)21-9-6-14-32(21)27(36)25(18-7-2-1-3-8-18)31-23(33)10-4-5-13-29-24(34)17-37-22/h11-12,15,18,21,25H,1-10,13-14,16-17H2,(H,29,34)(H,30,35)(H,31,33)/t21-,25+/m0/s1
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4.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tissue plasminogen activator


Bioorg Med Chem Lett 13: 2781-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00506-7
BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50131468
PNG
((S)-24-Chloro-11-(R)-cyclohexyl-20-oxa-3,9,12,17-t...)
Show SMILES Clc1ccc2OCC(=O)NCCCC(=O)N[C@H](C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1
Show InChI InChI=1S/C26H35ClN4O5/c27-19-10-11-21-18(14-19)15-29-25(34)20-8-5-13-31(20)26(35)24(17-6-2-1-3-7-17)30-22(32)9-4-12-28-23(33)16-36-21/h10-11,14,17,20,24H,1-9,12-13,15-16H2,(H,28,33)(H,29,34)(H,30,32)/t20-,24+/m0/s1
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5.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human trypsin


Bioorg Med Chem Lett 13: 2781-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00506-7
BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50131461
PNG
((S)-23-Chloro-11-cyclohexyl-19-oxa-3,9,12,16-tetra...)
Show SMILES Clc1ccc2OCC(=O)NCCC(=O)NC(C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1
Show InChI InChI=1S/C25H33ClN4O5/c26-18-8-9-20-17(13-18)14-28-24(33)19-7-4-12-30(19)25(34)23(16-5-2-1-3-6-16)29-21(31)10-11-27-22(32)15-35-20/h8-9,13,16,19,23H,1-7,10-12,14-15H2,(H,27,32)(H,28,33)(H,29,31)/t19-,23?/m0/s1
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5.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tissue plasminogen activator


Bioorg Med Chem Lett 13: 2781-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00506-7
BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50131469
PNG
((S)-22-Chloro-11-cyclohexyl-18-oxa-3,9,12,15-tetra...)
Show SMILES Clc1ccc2OCC(=O)NCC(=O)N[C@H](C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1
Show InChI InChI=1S/C24H31ClN4O5/c25-17-8-9-19-16(11-17)12-27-23(32)18-7-4-10-29(18)24(33)22(15-5-2-1-3-6-15)28-20(30)13-26-21(31)14-34-19/h8-9,11,15,18,22H,1-7,10,12-14H2,(H,26,31)(H,27,32)(H,28,30)/t18-,22+/m0/s1
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7.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tissue plasminogen activator


Bioorg Med Chem Lett 13: 2781-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00506-7
BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50131468
PNG
((S)-24-Chloro-11-(R)-cyclohexyl-20-oxa-3,9,12,17-t...)
Show SMILES Clc1ccc2OCC(=O)NCCCC(=O)N[C@H](C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1
Show InChI InChI=1S/C26H35ClN4O5/c27-19-10-11-21-18(14-19)15-29-25(34)20-8-5-13-31(20)26(35)24(17-6-2-1-3-7-17)30-22(32)9-4-12-28-23(33)16-36-21/h10-11,14,17,20,24H,1-9,12-13,15-16H2,(H,28,33)(H,29,34)(H,30,32)/t20-,24+/m0/s1
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8.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tissue plasminogen activator


Bioorg Med Chem Lett 13: 2781-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00506-7
BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50066332
PNG
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(N)=O
Show InChI InChI=1S/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/t17-,20+/m0/s1
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9.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated on serine protease trypsin.


J Med Chem 41: 3210-9 (1998)


Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50131469
PNG
((S)-22-Chloro-11-cyclohexyl-18-oxa-3,9,12,15-tetra...)
Show SMILES Clc1ccc2OCC(=O)NCC(=O)N[C@H](C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1
Show InChI InChI=1S/C24H31ClN4O5/c25-17-8-9-19-16(11-17)12-27-23(32)18-7-4-10-29(18)24(33)22(15-5-2-1-3-6-15)28-20(30)13-26-21(31)14-34-19/h8-9,11,15,18,22H,1-7,10,12-14H2,(H,26,31)(H,27,32)(H,28,30)/t18-,22+/m0/s1
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9.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human trypsin


Bioorg Med Chem Lett 13: 2781-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00506-7
BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50066332
PNG
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(N)=O
Show InChI InChI=1S/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/t17-,20+/m0/s1
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1.10E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated on serine protease TPA.


J Med Chem 41: 3210-9 (1998)


Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50131461
PNG
((S)-23-Chloro-11-cyclohexyl-19-oxa-3,9,12,16-tetra...)
Show SMILES Clc1ccc2OCC(=O)NCCC(=O)NC(C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1
Show InChI InChI=1S/C25H33ClN4O5/c26-18-8-9-20-17(13-18)14-28-24(33)19-7-4-12-30(19)25(34)23(16-5-2-1-3-6-16)29-21(31)10-11-27-22(32)15-35-20/h8-9,13,16,19,23H,1-7,10-12,14-15H2,(H,27,32)(H,28,33)(H,29,31)/t19-,23?/m0/s1
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2.15E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human trypsin


Bioorg Med Chem Lett 13: 2781-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00506-7
BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50066334
PNG
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
Show InChI InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1
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2.30E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated on serine protease trypsin.


J Med Chem 41: 3210-9 (1998)


Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50066334
PNG
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
Show InChI InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1
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2.30E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypsin in human plasma


Bioorg Med Chem Lett 13: 161-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00946-0
BindingDB Entry DOI: 10.7270/Q2348JQ0
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50131463
PNG
((6S,12R)-25-Chloro-11-cyclohexyl-21-oxa-3,9,12,18-...)
Show SMILES Clc1ccc2OCC(=O)NCCCCC(=O)N[C@H](C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1
Show InChI InChI=1S/C27H37ClN4O5/c28-20-11-12-22-19(15-20)16-30-26(35)21-9-6-14-32(21)27(36)25(18-7-2-1-3-8-18)31-23(33)10-4-5-13-29-24(34)17-37-22/h11-12,15,18,21,25H,1-10,13-14,16-17H2,(H,29,34)(H,30,35)(H,31,33)/t21-,25+/m0/s1
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4.80E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human trypsin


Bioorg Med Chem Lett 13: 2781-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00506-7
BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50066334
PNG
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
Show InChI InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1
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7.10E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated on serine protease Chymotrypsinogen


J Med Chem 41: 3210-9 (1998)


Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50066332
PNG
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(N)=O
Show InChI InChI=1S/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/t17-,20+/m0/s1
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1.31E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated on serine protease Chymotrypsinogen


J Med Chem 41: 3210-9 (1998)


Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50066332
PNG
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(N)=O
Show InChI InChI=1S/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/t17-,20+/m0/s1
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1.52E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated on serine protease plasmin.


J Med Chem 41: 3210-9 (1998)


Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50066332
PNG
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(N)=O
Show InChI InChI=1S/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/t17-,20+/m0/s1
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8.16E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated on serine protease plasma kallikrein.


J Med Chem 41: 3210-9 (1998)


Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G
More data for this
Ligand-Target Pair