Found 12 hits for monomerid = 50532406 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Plasminogen
(Homo sapiens (Human)) | BDBM50532406
(CHEMBL4545331)Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@]1(Cc2ccc(NC(=O)CCN3CCN(CC3)CCC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NC(=O)OCc1ccccc1 |r,wU:49.47,wD:22.18,(28.26,-22.28,;29.05,-23.61,;28.3,-24.96,;30.6,-23.57,;32.01,-23.55,;31.64,-24.81,;31.6,-22.31,;22.31,-21.79,;23.1,-23.12,;22.35,-24.46,;24.65,-23.08,;26.06,-23.06,;25.69,-24.32,;25.65,-21.82,;23.44,-28.1,;24.23,-29.42,;23.48,-30.77,;25.78,-29.39,;27.19,-29.37,;26.82,-30.63,;26.78,-28.12,;8.28,-19.98,;8.23,-21.49,;8.19,-23.01,;7.2,-24.17,;5.7,-23.88,;4.72,-25.03,;5.22,-26.46,;4.48,-27.94,;5.22,-29.3,;4.41,-30.61,;6.76,-29.34,;7.5,-30.69,;9.04,-30.74,;9.83,-29.44,;11.35,-29.48,;12.07,-30.81,;11.27,-32.11,;9.76,-32.06,;13.61,-30.86,;14.42,-29.55,;15.97,-29.59,;16.7,-30.95,;16.73,-28.25,;14.94,-26.77,;15.3,-25.27,;14.19,-24.2,;12.71,-24.63,;12.16,-22.78,;12.2,-20.85,;12.25,-19.33,;10.87,-21.57,;9.57,-20.77,;9.62,-19.25,;13.49,-21.65,;13.44,-23.17,;14.83,-20.93,;16.12,-21.72,;17.46,-21.01,;18.75,-21.81,;20.09,-21.09,;20.13,-19.57,;18.83,-18.78,;17.5,-19.5,;21.47,-18.86,;22.76,-19.65,;21.51,-17.33,;12.33,-26.12,;13.44,-27.2,;6.73,-26.74,;7.7,-25.59,;6.94,-20.7,;5.58,-21.43,;5.54,-22.97,;4.27,-20.62,;4.31,-19.08,;2.99,-18.27,;3.03,-16.73,;1.72,-15.92,;.36,-16.66,;.32,-18.21,;1.64,-19.01,)| Show InChI InChI=1S/C44H51N9O6.3C2HF3O2/c45-41(46)34-12-6-32(7-13-34)28-47-42(56)37-26-30-8-14-35(15-9-30)48-39(54)18-20-52-22-24-53(25-23-52)21-19-40(55)49-36-16-10-31(11-17-36)27-38(43(57)50-37)51-44(58)59-29-33-4-2-1-3-5-33;3*3-2(4,5)1(6)7/h1-17,37-38H,18-29H2,(H3,45,46)(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,51,58);3*(H,6,7)/t37-,38+;;;/m0.../s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.770 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis |
J Med Chem 59: 6370-86 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00606 |
More data for this
Ligand-Target Pair | |
Plasminogen
(Homo sapiens (Human)) | BDBM50532406
(CHEMBL4545331)Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@]1(Cc2ccc(NC(=O)CCN3CCN(CC3)CCC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NC(=O)OCc1ccccc1 |r,wU:49.47,wD:22.18,(28.26,-22.28,;29.05,-23.61,;28.3,-24.96,;30.6,-23.57,;32.01,-23.55,;31.64,-24.81,;31.6,-22.31,;22.31,-21.79,;23.1,-23.12,;22.35,-24.46,;24.65,-23.08,;26.06,-23.06,;25.69,-24.32,;25.65,-21.82,;23.44,-28.1,;24.23,-29.42,;23.48,-30.77,;25.78,-29.39,;27.19,-29.37,;26.82,-30.63,;26.78,-28.12,;8.28,-19.98,;8.23,-21.49,;8.19,-23.01,;7.2,-24.17,;5.7,-23.88,;4.72,-25.03,;5.22,-26.46,;4.48,-27.94,;5.22,-29.3,;4.41,-30.61,;6.76,-29.34,;7.5,-30.69,;9.04,-30.74,;9.83,-29.44,;11.35,-29.48,;12.07,-30.81,;11.27,-32.11,;9.76,-32.06,;13.61,-30.86,;14.42,-29.55,;15.97,-29.59,;16.7,-30.95,;16.73,-28.25,;14.94,-26.77,;15.3,-25.27,;14.19,-24.2,;12.71,-24.63,;12.16,-22.78,;12.2,-20.85,;12.25,-19.33,;10.87,-21.57,;9.57,-20.77,;9.62,-19.25,;13.49,-21.65,;13.44,-23.17,;14.83,-20.93,;16.12,-21.72,;17.46,-21.01,;18.75,-21.81,;20.09,-21.09,;20.13,-19.57,;18.83,-18.78,;17.5,-19.5,;21.47,-18.86,;22.76,-19.65,;21.51,-17.33,;12.33,-26.12,;13.44,-27.2,;6.73,-26.74,;7.7,-25.59,;6.94,-20.7,;5.58,-21.43,;5.54,-22.97,;4.27,-20.62,;4.31,-19.08,;2.99,-18.27,;3.03,-16.73,;1.72,-15.92,;.36,-16.66,;.32,-18.21,;1.64,-19.01,)| Show InChI InChI=1S/C44H51N9O6.3C2HF3O2/c45-41(46)34-12-6-32(7-13-34)28-47-42(56)37-26-30-8-14-35(15-9-30)48-39(54)18-20-52-22-24-53(25-23-52)21-19-40(55)49-36-16-10-31(11-17-36)27-38(43(57)50-37)51-44(58)59-29-33-4-2-1-3-5-33;3*3-2(4,5)1(6)7/h1-17,37-38H,18-29H2,(H3,45,46)(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,51,58);3*(H,6,7)/t37-,38+;;;/m0.../s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.770 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis |
J Med Chem 59: 6370-86 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00606 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50532406
(CHEMBL4545331)Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@]1(Cc2ccc(NC(=O)CCN3CCN(CC3)CCC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NC(=O)OCc1ccccc1 |r,wU:49.47,wD:22.18,(28.26,-22.28,;29.05,-23.61,;28.3,-24.96,;30.6,-23.57,;32.01,-23.55,;31.64,-24.81,;31.6,-22.31,;22.31,-21.79,;23.1,-23.12,;22.35,-24.46,;24.65,-23.08,;26.06,-23.06,;25.69,-24.32,;25.65,-21.82,;23.44,-28.1,;24.23,-29.42,;23.48,-30.77,;25.78,-29.39,;27.19,-29.37,;26.82,-30.63,;26.78,-28.12,;8.28,-19.98,;8.23,-21.49,;8.19,-23.01,;7.2,-24.17,;5.7,-23.88,;4.72,-25.03,;5.22,-26.46,;4.48,-27.94,;5.22,-29.3,;4.41,-30.61,;6.76,-29.34,;7.5,-30.69,;9.04,-30.74,;9.83,-29.44,;11.35,-29.48,;12.07,-30.81,;11.27,-32.11,;9.76,-32.06,;13.61,-30.86,;14.42,-29.55,;15.97,-29.59,;16.7,-30.95,;16.73,-28.25,;14.94,-26.77,;15.3,-25.27,;14.19,-24.2,;12.71,-24.63,;12.16,-22.78,;12.2,-20.85,;12.25,-19.33,;10.87,-21.57,;9.57,-20.77,;9.62,-19.25,;13.49,-21.65,;13.44,-23.17,;14.83,-20.93,;16.12,-21.72,;17.46,-21.01,;18.75,-21.81,;20.09,-21.09,;20.13,-19.57,;18.83,-18.78,;17.5,-19.5,;21.47,-18.86,;22.76,-19.65,;21.51,-17.33,;12.33,-26.12,;13.44,-27.2,;6.73,-26.74,;7.7,-25.59,;6.94,-20.7,;5.58,-21.43,;5.54,-22.97,;4.27,-20.62,;4.31,-19.08,;2.99,-18.27,;3.03,-16.73,;1.72,-15.92,;.36,-16.66,;.32,-18.21,;1.64,-19.01,)| Show InChI InChI=1S/C44H51N9O6.3C2HF3O2/c45-41(46)34-12-6-32(7-13-34)28-47-42(56)37-26-30-8-14-35(15-9-30)48-39(54)18-20-52-22-24-53(25-23-52)21-19-40(55)49-36-16-10-31(11-17-36)27-38(43(57)50-37)51-44(58)59-29-33-4-2-1-3-5-33;3*3-2(4,5)1(6)7/h1-17,37-38H,18-29H2,(H3,45,46)(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,51,58);3*(H,6,7)/t37-,38+;;;/m0.../s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 103 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of porcine trypsin using Mes-DArg-Gly-Arg-AMC as substrate by Dixon plot analysis |
J Med Chem 59: 6370-86 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00606 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50532406
(CHEMBL4545331)Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@]1(Cc2ccc(NC(=O)CCN3CCN(CC3)CCC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NC(=O)OCc1ccccc1 |r,wU:49.47,wD:22.18,(28.26,-22.28,;29.05,-23.61,;28.3,-24.96,;30.6,-23.57,;32.01,-23.55,;31.64,-24.81,;31.6,-22.31,;22.31,-21.79,;23.1,-23.12,;22.35,-24.46,;24.65,-23.08,;26.06,-23.06,;25.69,-24.32,;25.65,-21.82,;23.44,-28.1,;24.23,-29.42,;23.48,-30.77,;25.78,-29.39,;27.19,-29.37,;26.82,-30.63,;26.78,-28.12,;8.28,-19.98,;8.23,-21.49,;8.19,-23.01,;7.2,-24.17,;5.7,-23.88,;4.72,-25.03,;5.22,-26.46,;4.48,-27.94,;5.22,-29.3,;4.41,-30.61,;6.76,-29.34,;7.5,-30.69,;9.04,-30.74,;9.83,-29.44,;11.35,-29.48,;12.07,-30.81,;11.27,-32.11,;9.76,-32.06,;13.61,-30.86,;14.42,-29.55,;15.97,-29.59,;16.7,-30.95,;16.73,-28.25,;14.94,-26.77,;15.3,-25.27,;14.19,-24.2,;12.71,-24.63,;12.16,-22.78,;12.2,-20.85,;12.25,-19.33,;10.87,-21.57,;9.57,-20.77,;9.62,-19.25,;13.49,-21.65,;13.44,-23.17,;14.83,-20.93,;16.12,-21.72,;17.46,-21.01,;18.75,-21.81,;20.09,-21.09,;20.13,-19.57,;18.83,-18.78,;17.5,-19.5,;21.47,-18.86,;22.76,-19.65,;21.51,-17.33,;12.33,-26.12,;13.44,-27.2,;6.73,-26.74,;7.7,-25.59,;6.94,-20.7,;5.58,-21.43,;5.54,-22.97,;4.27,-20.62,;4.31,-19.08,;2.99,-18.27,;3.03,-16.73,;1.72,-15.92,;.36,-16.66,;.32,-18.21,;1.64,-19.01,)| Show InChI InChI=1S/C44H51N9O6.3C2HF3O2/c45-41(46)34-12-6-32(7-13-34)28-47-42(56)37-26-30-8-14-35(15-9-30)48-39(54)18-20-52-22-24-53(25-23-52)21-19-40(55)49-36-16-10-31(11-17-36)27-38(43(57)50-37)51-44(58)59-29-33-4-2-1-3-5-33;3*3-2(4,5)1(6)7/h1-17,37-38H,18-29H2,(H3,45,46)(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,51,58);3*(H,6,7)/t37-,38+;;;/m0.../s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 103 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of porcine trypsin using Mes-DArg-Gly-Arg-AMC as substrate by Dixon plot analysis |
J Med Chem 59: 6370-86 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00606 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50532406
(CHEMBL4545331)Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@]1(Cc2ccc(NC(=O)CCN3CCN(CC3)CCC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NC(=O)OCc1ccccc1 |r,wU:49.47,wD:22.18,(28.26,-22.28,;29.05,-23.61,;28.3,-24.96,;30.6,-23.57,;32.01,-23.55,;31.64,-24.81,;31.6,-22.31,;22.31,-21.79,;23.1,-23.12,;22.35,-24.46,;24.65,-23.08,;26.06,-23.06,;25.69,-24.32,;25.65,-21.82,;23.44,-28.1,;24.23,-29.42,;23.48,-30.77,;25.78,-29.39,;27.19,-29.37,;26.82,-30.63,;26.78,-28.12,;8.28,-19.98,;8.23,-21.49,;8.19,-23.01,;7.2,-24.17,;5.7,-23.88,;4.72,-25.03,;5.22,-26.46,;4.48,-27.94,;5.22,-29.3,;4.41,-30.61,;6.76,-29.34,;7.5,-30.69,;9.04,-30.74,;9.83,-29.44,;11.35,-29.48,;12.07,-30.81,;11.27,-32.11,;9.76,-32.06,;13.61,-30.86,;14.42,-29.55,;15.97,-29.59,;16.7,-30.95,;16.73,-28.25,;14.94,-26.77,;15.3,-25.27,;14.19,-24.2,;12.71,-24.63,;12.16,-22.78,;12.2,-20.85,;12.25,-19.33,;10.87,-21.57,;9.57,-20.77,;9.62,-19.25,;13.49,-21.65,;13.44,-23.17,;14.83,-20.93,;16.12,-21.72,;17.46,-21.01,;18.75,-21.81,;20.09,-21.09,;20.13,-19.57,;18.83,-18.78,;17.5,-19.5,;21.47,-18.86,;22.76,-19.65,;21.51,-17.33,;12.33,-26.12,;13.44,-27.2,;6.73,-26.74,;7.7,-25.59,;6.94,-20.7,;5.58,-21.43,;5.54,-22.97,;4.27,-20.62,;4.31,-19.08,;2.99,-18.27,;3.03,-16.73,;1.72,-15.92,;.36,-16.66,;.32,-18.21,;1.64,-19.01,)| Show InChI InChI=1S/C44H51N9O6.3C2HF3O2/c45-41(46)34-12-6-32(7-13-34)28-47-42(56)37-26-30-8-14-35(15-9-30)48-39(54)18-20-52-22-24-53(25-23-52)21-19-40(55)49-36-16-10-31(11-17-36)27-38(43(57)50-37)51-44(58)59-29-33-4-2-1-3-5-33;3*3-2(4,5)1(6)7/h1-17,37-38H,18-29H2,(H3,45,46)(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,51,58);3*(H,6,7)/t37-,38+;;;/m0.../s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 6.95E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis |
J Med Chem 59: 6370-86 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00606 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50532406
(CHEMBL4545331)Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@]1(Cc2ccc(NC(=O)CCN3CCN(CC3)CCC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NC(=O)OCc1ccccc1 |r,wU:49.47,wD:22.18,(28.26,-22.28,;29.05,-23.61,;28.3,-24.96,;30.6,-23.57,;32.01,-23.55,;31.64,-24.81,;31.6,-22.31,;22.31,-21.79,;23.1,-23.12,;22.35,-24.46,;24.65,-23.08,;26.06,-23.06,;25.69,-24.32,;25.65,-21.82,;23.44,-28.1,;24.23,-29.42,;23.48,-30.77,;25.78,-29.39,;27.19,-29.37,;26.82,-30.63,;26.78,-28.12,;8.28,-19.98,;8.23,-21.49,;8.19,-23.01,;7.2,-24.17,;5.7,-23.88,;4.72,-25.03,;5.22,-26.46,;4.48,-27.94,;5.22,-29.3,;4.41,-30.61,;6.76,-29.34,;7.5,-30.69,;9.04,-30.74,;9.83,-29.44,;11.35,-29.48,;12.07,-30.81,;11.27,-32.11,;9.76,-32.06,;13.61,-30.86,;14.42,-29.55,;15.97,-29.59,;16.7,-30.95,;16.73,-28.25,;14.94,-26.77,;15.3,-25.27,;14.19,-24.2,;12.71,-24.63,;12.16,-22.78,;12.2,-20.85,;12.25,-19.33,;10.87,-21.57,;9.57,-20.77,;9.62,-19.25,;13.49,-21.65,;13.44,-23.17,;14.83,-20.93,;16.12,-21.72,;17.46,-21.01,;18.75,-21.81,;20.09,-21.09,;20.13,-19.57,;18.83,-18.78,;17.5,-19.5,;21.47,-18.86,;22.76,-19.65,;21.51,-17.33,;12.33,-26.12,;13.44,-27.2,;6.73,-26.74,;7.7,-25.59,;6.94,-20.7,;5.58,-21.43,;5.54,-22.97,;4.27,-20.62,;4.31,-19.08,;2.99,-18.27,;3.03,-16.73,;1.72,-15.92,;.36,-16.66,;.32,-18.21,;1.64,-19.01,)| Show InChI InChI=1S/C44H51N9O6.3C2HF3O2/c45-41(46)34-12-6-32(7-13-34)28-47-42(56)37-26-30-8-14-35(15-9-30)48-39(54)18-20-52-22-24-53(25-23-52)21-19-40(55)49-36-16-10-31(11-17-36)27-38(43(57)50-37)51-44(58)59-29-33-4-2-1-3-5-33;3*3-2(4,5)1(6)7/h1-17,37-38H,18-29H2,(H3,45,46)(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,51,58);3*(H,6,7)/t37-,38+;;;/m0.../s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 6.95E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis |
J Med Chem 59: 6370-86 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00606 |
More data for this
Ligand-Target Pair | |
Thrombin
(Bos taurus (Bovine)) | BDBM50532406
(CHEMBL4545331)Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@]1(Cc2ccc(NC(=O)CCN3CCN(CC3)CCC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NC(=O)OCc1ccccc1 |r,wU:49.47,wD:22.18,(28.26,-22.28,;29.05,-23.61,;28.3,-24.96,;30.6,-23.57,;32.01,-23.55,;31.64,-24.81,;31.6,-22.31,;22.31,-21.79,;23.1,-23.12,;22.35,-24.46,;24.65,-23.08,;26.06,-23.06,;25.69,-24.32,;25.65,-21.82,;23.44,-28.1,;24.23,-29.42,;23.48,-30.77,;25.78,-29.39,;27.19,-29.37,;26.82,-30.63,;26.78,-28.12,;8.28,-19.98,;8.23,-21.49,;8.19,-23.01,;7.2,-24.17,;5.7,-23.88,;4.72,-25.03,;5.22,-26.46,;4.48,-27.94,;5.22,-29.3,;4.41,-30.61,;6.76,-29.34,;7.5,-30.69,;9.04,-30.74,;9.83,-29.44,;11.35,-29.48,;12.07,-30.81,;11.27,-32.11,;9.76,-32.06,;13.61,-30.86,;14.42,-29.55,;15.97,-29.59,;16.7,-30.95,;16.73,-28.25,;14.94,-26.77,;15.3,-25.27,;14.19,-24.2,;12.71,-24.63,;12.16,-22.78,;12.2,-20.85,;12.25,-19.33,;10.87,-21.57,;9.57,-20.77,;9.62,-19.25,;13.49,-21.65,;13.44,-23.17,;14.83,-20.93,;16.12,-21.72,;17.46,-21.01,;18.75,-21.81,;20.09,-21.09,;20.13,-19.57,;18.83,-18.78,;17.5,-19.5,;21.47,-18.86,;22.76,-19.65,;21.51,-17.33,;12.33,-26.12,;13.44,-27.2,;6.73,-26.74,;7.7,-25.59,;6.94,-20.7,;5.58,-21.43,;5.54,-22.97,;4.27,-20.62,;4.31,-19.08,;2.99,-18.27,;3.03,-16.73,;1.72,-15.92,;.36,-16.66,;.32,-18.21,;1.64,-19.01,)| Show InChI InChI=1S/C44H51N9O6.3C2HF3O2/c45-41(46)34-12-6-32(7-13-34)28-47-42(56)37-26-30-8-14-35(15-9-30)48-39(54)18-20-52-22-24-53(25-23-52)21-19-40(55)49-36-16-10-31(11-17-36)27-38(43(57)50-37)51-44(58)59-29-33-4-2-1-3-5-33;3*3-2(4,5)1(6)7/h1-17,37-38H,18-29H2,(H3,45,46)(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,51,58);3*(H,6,7)/t37-,38+;;;/m0.../s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon plot analysis |
J Med Chem 59: 6370-86 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00606 |
More data for this
Ligand-Target Pair | |
Thrombin
(Bos taurus (Bovine)) | BDBM50532406
(CHEMBL4545331)Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@]1(Cc2ccc(NC(=O)CCN3CCN(CC3)CCC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NC(=O)OCc1ccccc1 |r,wU:49.47,wD:22.18,(28.26,-22.28,;29.05,-23.61,;28.3,-24.96,;30.6,-23.57,;32.01,-23.55,;31.64,-24.81,;31.6,-22.31,;22.31,-21.79,;23.1,-23.12,;22.35,-24.46,;24.65,-23.08,;26.06,-23.06,;25.69,-24.32,;25.65,-21.82,;23.44,-28.1,;24.23,-29.42,;23.48,-30.77,;25.78,-29.39,;27.19,-29.37,;26.82,-30.63,;26.78,-28.12,;8.28,-19.98,;8.23,-21.49,;8.19,-23.01,;7.2,-24.17,;5.7,-23.88,;4.72,-25.03,;5.22,-26.46,;4.48,-27.94,;5.22,-29.3,;4.41,-30.61,;6.76,-29.34,;7.5,-30.69,;9.04,-30.74,;9.83,-29.44,;11.35,-29.48,;12.07,-30.81,;11.27,-32.11,;9.76,-32.06,;13.61,-30.86,;14.42,-29.55,;15.97,-29.59,;16.7,-30.95,;16.73,-28.25,;14.94,-26.77,;15.3,-25.27,;14.19,-24.2,;12.71,-24.63,;12.16,-22.78,;12.2,-20.85,;12.25,-19.33,;10.87,-21.57,;9.57,-20.77,;9.62,-19.25,;13.49,-21.65,;13.44,-23.17,;14.83,-20.93,;16.12,-21.72,;17.46,-21.01,;18.75,-21.81,;20.09,-21.09,;20.13,-19.57,;18.83,-18.78,;17.5,-19.5,;21.47,-18.86,;22.76,-19.65,;21.51,-17.33,;12.33,-26.12,;13.44,-27.2,;6.73,-26.74,;7.7,-25.59,;6.94,-20.7,;5.58,-21.43,;5.54,-22.97,;4.27,-20.62,;4.31,-19.08,;2.99,-18.27,;3.03,-16.73,;1.72,-15.92,;.36,-16.66,;.32,-18.21,;1.64,-19.01,)| Show InChI InChI=1S/C44H51N9O6.3C2HF3O2/c45-41(46)34-12-6-32(7-13-34)28-47-42(56)37-26-30-8-14-35(15-9-30)48-39(54)18-20-52-22-24-53(25-23-52)21-19-40(55)49-36-16-10-31(11-17-36)27-38(43(57)50-37)51-44(58)59-29-33-4-2-1-3-5-33;3*3-2(4,5)1(6)7/h1-17,37-38H,18-29H2,(H3,45,46)(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,51,58);3*(H,6,7)/t37-,38+;;;/m0.../s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon plot analysis |
J Med Chem 59: 6370-86 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00606 |
More data for this
Ligand-Target Pair | |
Vitamin K-dependent protein C
(Homo sapiens (Human)) | BDBM50532406
(CHEMBL4545331)Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@]1(Cc2ccc(NC(=O)CCN3CCN(CC3)CCC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NC(=O)OCc1ccccc1 |r,wU:49.47,wD:22.18,(28.26,-22.28,;29.05,-23.61,;28.3,-24.96,;30.6,-23.57,;32.01,-23.55,;31.64,-24.81,;31.6,-22.31,;22.31,-21.79,;23.1,-23.12,;22.35,-24.46,;24.65,-23.08,;26.06,-23.06,;25.69,-24.32,;25.65,-21.82,;23.44,-28.1,;24.23,-29.42,;23.48,-30.77,;25.78,-29.39,;27.19,-29.37,;26.82,-30.63,;26.78,-28.12,;8.28,-19.98,;8.23,-21.49,;8.19,-23.01,;7.2,-24.17,;5.7,-23.88,;4.72,-25.03,;5.22,-26.46,;4.48,-27.94,;5.22,-29.3,;4.41,-30.61,;6.76,-29.34,;7.5,-30.69,;9.04,-30.74,;9.83,-29.44,;11.35,-29.48,;12.07,-30.81,;11.27,-32.11,;9.76,-32.06,;13.61,-30.86,;14.42,-29.55,;15.97,-29.59,;16.7,-30.95,;16.73,-28.25,;14.94,-26.77,;15.3,-25.27,;14.19,-24.2,;12.71,-24.63,;12.16,-22.78,;12.2,-20.85,;12.25,-19.33,;10.87,-21.57,;9.57,-20.77,;9.62,-19.25,;13.49,-21.65,;13.44,-23.17,;14.83,-20.93,;16.12,-21.72,;17.46,-21.01,;18.75,-21.81,;20.09,-21.09,;20.13,-19.57,;18.83,-18.78,;17.5,-19.5,;21.47,-18.86,;22.76,-19.65,;21.51,-17.33,;12.33,-26.12,;13.44,-27.2,;6.73,-26.74,;7.7,-25.59,;6.94,-20.7,;5.58,-21.43,;5.54,-22.97,;4.27,-20.62,;4.31,-19.08,;2.99,-18.27,;3.03,-16.73,;1.72,-15.92,;.36,-16.66,;.32,-18.21,;1.64,-19.01,)| Show InChI InChI=1S/C44H51N9O6.3C2HF3O2/c45-41(46)34-12-6-32(7-13-34)28-47-42(56)37-26-30-8-14-35(15-9-30)48-39(54)18-20-52-22-24-53(25-23-52)21-19-40(55)49-36-16-10-31(11-17-36)27-38(43(57)50-37)51-44(58)59-29-33-4-2-1-3-5-33;3*3-2(4,5)1(6)7/h1-17,37-38H,18-29H2,(H3,45,46)(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,51,58);3*(H,6,7)/t37-,38+;;;/m0.../s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4.65E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of human activated Protein C using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis |
J Med Chem 59: 6370-86 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00606 |
More data for this
Ligand-Target Pair | |
Vitamin K-dependent protein C
(Homo sapiens (Human)) | BDBM50532406
(CHEMBL4545331)Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@]1(Cc2ccc(NC(=O)CCN3CCN(CC3)CCC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NC(=O)OCc1ccccc1 |r,wU:49.47,wD:22.18,(28.26,-22.28,;29.05,-23.61,;28.3,-24.96,;30.6,-23.57,;32.01,-23.55,;31.64,-24.81,;31.6,-22.31,;22.31,-21.79,;23.1,-23.12,;22.35,-24.46,;24.65,-23.08,;26.06,-23.06,;25.69,-24.32,;25.65,-21.82,;23.44,-28.1,;24.23,-29.42,;23.48,-30.77,;25.78,-29.39,;27.19,-29.37,;26.82,-30.63,;26.78,-28.12,;8.28,-19.98,;8.23,-21.49,;8.19,-23.01,;7.2,-24.17,;5.7,-23.88,;4.72,-25.03,;5.22,-26.46,;4.48,-27.94,;5.22,-29.3,;4.41,-30.61,;6.76,-29.34,;7.5,-30.69,;9.04,-30.74,;9.83,-29.44,;11.35,-29.48,;12.07,-30.81,;11.27,-32.11,;9.76,-32.06,;13.61,-30.86,;14.42,-29.55,;15.97,-29.59,;16.7,-30.95,;16.73,-28.25,;14.94,-26.77,;15.3,-25.27,;14.19,-24.2,;12.71,-24.63,;12.16,-22.78,;12.2,-20.85,;12.25,-19.33,;10.87,-21.57,;9.57,-20.77,;9.62,-19.25,;13.49,-21.65,;13.44,-23.17,;14.83,-20.93,;16.12,-21.72,;17.46,-21.01,;18.75,-21.81,;20.09,-21.09,;20.13,-19.57,;18.83,-18.78,;17.5,-19.5,;21.47,-18.86,;22.76,-19.65,;21.51,-17.33,;12.33,-26.12,;13.44,-27.2,;6.73,-26.74,;7.7,-25.59,;6.94,-20.7,;5.58,-21.43,;5.54,-22.97,;4.27,-20.62,;4.31,-19.08,;2.99,-18.27,;3.03,-16.73,;1.72,-15.92,;.36,-16.66,;.32,-18.21,;1.64,-19.01,)| Show InChI InChI=1S/C44H51N9O6.3C2HF3O2/c45-41(46)34-12-6-32(7-13-34)28-47-42(56)37-26-30-8-14-35(15-9-30)48-39(54)18-20-52-22-24-53(25-23-52)21-19-40(55)49-36-16-10-31(11-17-36)27-38(43(57)50-37)51-44(58)59-29-33-4-2-1-3-5-33;3*3-2(4,5)1(6)7/h1-17,37-38H,18-29H2,(H3,45,46)(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,51,58);3*(H,6,7)/t37-,38+;;;/m0.../s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4.65E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of human activated Protein C using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis |
J Med Chem 59: 6370-86 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00606 |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50532406
(CHEMBL4545331)Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@]1(Cc2ccc(NC(=O)CCN3CCN(CC3)CCC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NC(=O)OCc1ccccc1 |r,wU:49.47,wD:22.18,(28.26,-22.28,;29.05,-23.61,;28.3,-24.96,;30.6,-23.57,;32.01,-23.55,;31.64,-24.81,;31.6,-22.31,;22.31,-21.79,;23.1,-23.12,;22.35,-24.46,;24.65,-23.08,;26.06,-23.06,;25.69,-24.32,;25.65,-21.82,;23.44,-28.1,;24.23,-29.42,;23.48,-30.77,;25.78,-29.39,;27.19,-29.37,;26.82,-30.63,;26.78,-28.12,;8.28,-19.98,;8.23,-21.49,;8.19,-23.01,;7.2,-24.17,;5.7,-23.88,;4.72,-25.03,;5.22,-26.46,;4.48,-27.94,;5.22,-29.3,;4.41,-30.61,;6.76,-29.34,;7.5,-30.69,;9.04,-30.74,;9.83,-29.44,;11.35,-29.48,;12.07,-30.81,;11.27,-32.11,;9.76,-32.06,;13.61,-30.86,;14.42,-29.55,;15.97,-29.59,;16.7,-30.95,;16.73,-28.25,;14.94,-26.77,;15.3,-25.27,;14.19,-24.2,;12.71,-24.63,;12.16,-22.78,;12.2,-20.85,;12.25,-19.33,;10.87,-21.57,;9.57,-20.77,;9.62,-19.25,;13.49,-21.65,;13.44,-23.17,;14.83,-20.93,;16.12,-21.72,;17.46,-21.01,;18.75,-21.81,;20.09,-21.09,;20.13,-19.57,;18.83,-18.78,;17.5,-19.5,;21.47,-18.86,;22.76,-19.65,;21.51,-17.33,;12.33,-26.12,;13.44,-27.2,;6.73,-26.74,;7.7,-25.59,;6.94,-20.7,;5.58,-21.43,;5.54,-22.97,;4.27,-20.62,;4.31,-19.08,;2.99,-18.27,;3.03,-16.73,;1.72,-15.92,;.36,-16.66,;.32,-18.21,;1.64,-19.01,)| Show InChI InChI=1S/C44H51N9O6.3C2HF3O2/c45-41(46)34-12-6-32(7-13-34)28-47-42(56)37-26-30-8-14-35(15-9-30)48-39(54)18-20-52-22-24-53(25-23-52)21-19-40(55)49-36-16-10-31(11-17-36)27-38(43(57)50-37)51-44(58)59-29-33-4-2-1-3-5-33;3*3-2(4,5)1(6)7/h1-17,37-38H,18-29H2,(H3,45,46)(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,51,58);3*(H,6,7)/t37-,38+;;;/m0.../s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4.74E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of human f10a using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis |
J Med Chem 59: 6370-86 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00606 |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50532406
(CHEMBL4545331)Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[H][C@]1(Cc2ccc(NC(=O)CCN3CCN(CC3)CCC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NC(=O)OCc1ccccc1 |r,wU:49.47,wD:22.18,(28.26,-22.28,;29.05,-23.61,;28.3,-24.96,;30.6,-23.57,;32.01,-23.55,;31.64,-24.81,;31.6,-22.31,;22.31,-21.79,;23.1,-23.12,;22.35,-24.46,;24.65,-23.08,;26.06,-23.06,;25.69,-24.32,;25.65,-21.82,;23.44,-28.1,;24.23,-29.42,;23.48,-30.77,;25.78,-29.39,;27.19,-29.37,;26.82,-30.63,;26.78,-28.12,;8.28,-19.98,;8.23,-21.49,;8.19,-23.01,;7.2,-24.17,;5.7,-23.88,;4.72,-25.03,;5.22,-26.46,;4.48,-27.94,;5.22,-29.3,;4.41,-30.61,;6.76,-29.34,;7.5,-30.69,;9.04,-30.74,;9.83,-29.44,;11.35,-29.48,;12.07,-30.81,;11.27,-32.11,;9.76,-32.06,;13.61,-30.86,;14.42,-29.55,;15.97,-29.59,;16.7,-30.95,;16.73,-28.25,;14.94,-26.77,;15.3,-25.27,;14.19,-24.2,;12.71,-24.63,;12.16,-22.78,;12.2,-20.85,;12.25,-19.33,;10.87,-21.57,;9.57,-20.77,;9.62,-19.25,;13.49,-21.65,;13.44,-23.17,;14.83,-20.93,;16.12,-21.72,;17.46,-21.01,;18.75,-21.81,;20.09,-21.09,;20.13,-19.57,;18.83,-18.78,;17.5,-19.5,;21.47,-18.86,;22.76,-19.65,;21.51,-17.33,;12.33,-26.12,;13.44,-27.2,;6.73,-26.74,;7.7,-25.59,;6.94,-20.7,;5.58,-21.43,;5.54,-22.97,;4.27,-20.62,;4.31,-19.08,;2.99,-18.27,;3.03,-16.73,;1.72,-15.92,;.36,-16.66,;.32,-18.21,;1.64,-19.01,)| Show InChI InChI=1S/C44H51N9O6.3C2HF3O2/c45-41(46)34-12-6-32(7-13-34)28-47-42(56)37-26-30-8-14-35(15-9-30)48-39(54)18-20-52-22-24-53(25-23-52)21-19-40(55)49-36-16-10-31(11-17-36)27-38(43(57)50-37)51-44(58)59-29-33-4-2-1-3-5-33;3*3-2(4,5)1(6)7/h1-17,37-38H,18-29H2,(H3,45,46)(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,51,58);3*(H,6,7)/t37-,38+;;;/m0.../s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4.74E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of human f10a using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis |
J Med Chem 59: 6370-86 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00606 |
More data for this
Ligand-Target Pair | |
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