Found 73 hits of ki for UniProtKB: P00761 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 |
|---|
Trypsin
(Sus scrofa) | BDBM50425657
(CHEMBL2315245)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc4cccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)c4)cc3)cc1 |r,wU:39.40,wD:11.10,(23.16,-38.31,;23.14,-39.85,;24.46,-40.63,;21.8,-40.6,;21.77,-42.14,;20.42,-42.88,;19.11,-42.1,;17.76,-42.85,;16.45,-42.06,;15.1,-42.81,;15.08,-44.35,;13.78,-42.03,;12.43,-42.78,;12.42,-44.32,;11.08,-45.08,;11.07,-46.62,;12.4,-47.39,;12.39,-48.93,;11.06,-49.69,;9.74,-48.91,;11.06,-51.22,;9.72,-51.98,;8.4,-51.21,;8.41,-49.68,;7.1,-48.91,;5.76,-49.66,;5.75,-51.2,;7.08,-51.98,;4.44,-48.89,;4.45,-47.35,;5.79,-46.6,;5.8,-45.06,;8.53,-46.68,;8.51,-45.15,;7.16,-44.39,;7.15,-42.84,;8.47,-42.07,;9.81,-42.83,;11.14,-42.05,;11.12,-40.51,;9.78,-39.75,;8.45,-40.54,;7.68,-41.86,;9.22,-41.86,;7.11,-39.77,;5.79,-40.55,;4.45,-39.78,;3.12,-40.55,;3.12,-42.1,;4.45,-42.87,;5.79,-42.1,;12.45,-39.72,;12.44,-38.18,;13.79,-40.48,;9.83,-44.36,;13.74,-46.63,;13.75,-45.09,;19.12,-40.56,;20.47,-39.81,)| Show InChI InChI=1S/C43H51N9O6S/c44-41(45)34-13-9-31(10-14-34)28-46-42(55)37-26-30-11-15-35(16-12-30)47-39(53)17-19-51-21-23-52(24-22-51)20-18-40(54)48-36-8-4-7-33(25-36)27-38(43(56)49-37)50-59(57,58)29-32-5-2-1-3-6-32/h1-16,25,37-38,50H,17-24,26-29H2,(H3,44,45)(H,46,55)(H,47,53)(H,48,54)(H,49,56)/t37-,38+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.600 | 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 pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis |
J Med Chem 56: 820-31 (2013)
Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50425656
(CHEMBL2315246)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCCN(CC4)CC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r| Show InChI InChI=1S/C42H49N9O6S/c43-40(44)33-13-7-31(8-14-33)25-45-41(54)36-23-29-9-15-34(16-10-29)46-38(52)26-50-19-4-20-51(22-21-50)27-39(53)47-35-17-11-30(12-18-35)24-37(42(55)48-36)49-58(56,57)28-32-5-2-1-3-6-32/h1-3,5-18,36-37,49H,4,19-28H2,(H3,43,44)(H,45,54)(H,46,52)(H,47,53)(H,48,55)/t36-,37+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 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 pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis |
J Med Chem 56: 820-31 (2013)
Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50425661
(CHEMBL2315240)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(NC(=O)CN4CCN(CC4)CC(=O)Nc4cccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)c4)c3)cc1 |r,wU:38.39,wD:11.10,(46.63,-3.72,;46.61,-5.26,;47.93,-6.04,;45.27,-6.01,;45.24,-7.55,;43.89,-8.29,;42.58,-7.51,;41.23,-8.26,;39.92,-7.47,;38.57,-8.22,;38.55,-9.76,;37.25,-7.44,;35.9,-8.19,;35.89,-9.73,;34.55,-10.49,;34.54,-12.03,;35.87,-12.8,;37.21,-12.04,;38.54,-12.81,;38.53,-14.34,;39.86,-15.11,;36.03,-17.42,;34.69,-16.66,;33.37,-17.44,;32.04,-16.69,;32.03,-15.16,;33.34,-14.37,;34.68,-15.13,;30.7,-14.41,;30.68,-12.88,;29.34,-12.12,;32,-12.09,;31.98,-10.56,;30.63,-9.8,;30.62,-8.25,;31.95,-7.48,;33.28,-8.24,;34.61,-7.46,;34.59,-5.92,;33.25,-5.16,;31.92,-5.95,;31.15,-7.27,;32.69,-7.27,;30.58,-5.18,;29.26,-5.96,;27.92,-5.19,;26.59,-5.96,;26.59,-7.51,;27.92,-8.28,;29.26,-7.51,;35.92,-5.13,;35.91,-3.59,;37.26,-5.89,;33.3,-9.77,;37.22,-10.5,;42.59,-5.97,;43.93,-5.22,)| Show InChI InChI=1S/C41H47N9O6S/c42-39(43)32-14-12-28(13-15-32)24-44-40(53)35-22-30-8-4-10-33(20-30)45-37(51)25-49-16-18-50(19-17-49)26-38(52)46-34-11-5-9-31(21-34)23-36(41(54)47-35)48-57(55,56)27-29-6-2-1-3-7-29/h1-15,20-21,35-36,48H,16-19,22-27H2,(H3,42,43)(H,44,53)(H,45,51)(H,46,52)(H,47,54)/t35-,36+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.40 | 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 pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis |
J Med Chem 56: 820-31 (2013)
Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50425659
(CHEMBL2315242)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCN(CC4)CC(=O)Nc4cccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)c4)cc3)cc1 |r,wU:37.38,wD:11.10,(21.45,-20.15,;21.42,-21.69,;22.75,-22.47,;20.08,-22.44,;20.06,-23.98,;18.71,-24.73,;17.4,-23.95,;16.05,-24.69,;14.73,-23.91,;13.39,-24.65,;13.37,-26.19,;12.06,-23.87,;10.72,-24.62,;10.71,-26.16,;9.37,-26.92,;9.36,-28.46,;10.69,-29.24,;10.68,-30.77,;12.01,-31.54,;13.34,-30.78,;12,-33.07,;9.51,-33.1,;8.19,-33.87,;6.86,-33.12,;6.85,-31.59,;8.16,-30.8,;9.35,-31.53,;5.52,-30.84,;5.5,-29.31,;4.16,-28.56,;6.82,-28.53,;6.8,-26.99,;5.45,-26.23,;5.43,-24.69,;6.76,-23.91,;8.1,-24.67,;9.42,-23.89,;9.41,-22.35,;8.07,-21.59,;6.74,-22.38,;5.96,-23.7,;7.5,-23.7,;5.4,-21.61,;4.07,-22.39,;2.74,-21.62,;1.41,-22.4,;1.4,-23.94,;2.74,-24.71,;4.08,-23.94,;10.74,-21.56,;10.73,-20.02,;12.08,-22.33,;8.12,-26.2,;12.03,-28.47,;12.03,-26.93,;17.41,-22.41,;18.75,-21.65,)| Show InChI InChI=1S/C41H47N9O6S/c42-39(43)32-13-9-29(10-14-32)24-44-40(53)35-22-28-11-15-33(16-12-28)45-37(51)25-49-17-19-50(20-18-49)26-38(52)46-34-8-4-7-31(21-34)23-36(41(54)47-35)48-57(55,56)27-30-5-2-1-3-6-30/h1-16,21,35-36,48H,17-20,22-27H2,(H3,42,43)(H,44,53)(H,45,51)(H,46,52)(H,47,54)/t35-,36+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.80 | 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 pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis |
J Med Chem 56: 820-31 (2013)
Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50425655
(CHEMBL2315247)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCCN(CC4)CCC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r| Show InChI InChI=1S/C44H53N9O6S/c45-42(46)35-13-7-33(8-14-35)29-47-43(56)38-27-31-9-15-36(16-10-31)48-40(54)19-23-52-21-4-22-53(26-25-52)24-20-41(55)49-37-17-11-32(12-18-37)28-39(44(57)50-38)51-60(58,59)30-34-5-2-1-3-6-34/h1-3,5-18,38-39,51H,4,19-30H2,(H3,45,46)(H,47,56)(H,48,54)(H,49,55)(H,50,57)/t38-,39+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 10 | 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 pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis |
J Med Chem 56: 820-31 (2013)
Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50532391
(CHEMBL4591922)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)NS(=O)(=O)CCCC |r,wU:49.47,wD:22.18,(25.66,-27.36,;26.46,-28.69,;25.7,-30.05,;28.02,-28.66,;29.44,-28.63,;29.07,-29.9,;29.03,-27.38,;25.74,-22.32,;26.54,-23.65,;25.78,-25.01,;28.1,-23.62,;29.52,-23.6,;29.15,-24.86,;29.11,-22.34,;26.34,-32.07,;27.14,-33.4,;26.39,-34.77,;28.71,-33.37,;30.12,-33.35,;29.75,-34.62,;29.71,-32.1,;11.88,-20.61,;11.84,-22.13,;11.79,-23.66,;10.8,-24.83,;9.29,-24.54,;8.29,-25.7,;8.8,-27.15,;8.05,-28.63,;8.79,-30,;7.98,-31.33,;10.35,-30.04,;11.09,-31.41,;12.65,-31.45,;13.45,-30.14,;14.98,-30.18,;15.7,-31.53,;14.9,-32.83,;13.37,-32.78,;17.26,-31.58,;18.07,-30.25,;19.63,-30.3,;20.37,-31.67,;20.4,-28.94,;18.59,-27.45,;18.96,-25.94,;17.84,-24.86,;16.34,-25.29,;15.79,-23.43,;15.84,-21.49,;15.88,-19.96,;14.49,-22.21,;13.18,-21.41,;13.23,-19.88,;17.13,-22.29,;17.09,-23.82,;18.48,-21.57,;19.78,-22.37,;21.13,-21.64,;22.43,-22.46,;23.78,-21.73,;23.83,-20.2,;22.52,-19.4,;21.17,-20.13,;25.17,-19.48,;26.48,-20.27,;25.22,-17.93,;15.97,-26.8,;17.09,-27.89,;10.32,-27.42,;11.3,-26.26,;10.53,-21.33,;9.16,-22.07,;9.93,-23.41,;8.38,-23.41,;7.84,-21.26,;6.47,-22,;5.14,-21.18,;3.77,-21.92,)| Show InChI InChI=1S/C40H53N9O6S.3C2HF3O2/c1-2-3-24-56(54,55)47-35-26-29-8-14-33(15-9-29)45-37(51)17-19-49-22-20-48(21-23-49)18-16-36(50)44-32-12-6-28(7-13-32)25-34(46-40(35)53)39(52)43-27-30-4-10-31(11-5-30)38(41)42;3*3-2(4,5)1(6)7/h4-15,34-35,47H,2-3,16-27H2,1H3,(H3,41,42)(H,43,52)(H,44,50)(H,45,51)(H,46,53);3*(H,6,7)/t34-,35+;;;/m0.../s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 14 | 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
BindingDB Entry DOI: 10.7270/Q2377D5T |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50532391
(CHEMBL4591922)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)NS(=O)(=O)CCCC |r,wU:49.47,wD:22.18,(25.66,-27.36,;26.46,-28.69,;25.7,-30.05,;28.02,-28.66,;29.44,-28.63,;29.07,-29.9,;29.03,-27.38,;25.74,-22.32,;26.54,-23.65,;25.78,-25.01,;28.1,-23.62,;29.52,-23.6,;29.15,-24.86,;29.11,-22.34,;26.34,-32.07,;27.14,-33.4,;26.39,-34.77,;28.71,-33.37,;30.12,-33.35,;29.75,-34.62,;29.71,-32.1,;11.88,-20.61,;11.84,-22.13,;11.79,-23.66,;10.8,-24.83,;9.29,-24.54,;8.29,-25.7,;8.8,-27.15,;8.05,-28.63,;8.79,-30,;7.98,-31.33,;10.35,-30.04,;11.09,-31.41,;12.65,-31.45,;13.45,-30.14,;14.98,-30.18,;15.7,-31.53,;14.9,-32.83,;13.37,-32.78,;17.26,-31.58,;18.07,-30.25,;19.63,-30.3,;20.37,-31.67,;20.4,-28.94,;18.59,-27.45,;18.96,-25.94,;17.84,-24.86,;16.34,-25.29,;15.79,-23.43,;15.84,-21.49,;15.88,-19.96,;14.49,-22.21,;13.18,-21.41,;13.23,-19.88,;17.13,-22.29,;17.09,-23.82,;18.48,-21.57,;19.78,-22.37,;21.13,-21.64,;22.43,-22.46,;23.78,-21.73,;23.83,-20.2,;22.52,-19.4,;21.17,-20.13,;25.17,-19.48,;26.48,-20.27,;25.22,-17.93,;15.97,-26.8,;17.09,-27.89,;10.32,-27.42,;11.3,-26.26,;10.53,-21.33,;9.16,-22.07,;9.93,-23.41,;8.38,-23.41,;7.84,-21.26,;6.47,-22,;5.14,-21.18,;3.77,-21.92,)| Show InChI InChI=1S/C40H53N9O6S.3C2HF3O2/c1-2-3-24-56(54,55)47-35-26-29-8-14-33(15-9-29)45-37(51)17-19-49-22-20-48(21-23-49)18-16-36(50)44-32-12-6-28(7-13-32)25-34(46-40(35)53)39(52)43-27-30-4-10-31(11-5-30)38(41)42;3*3-2(4,5)1(6)7/h4-15,34-35,47H,2-3,16-27H2,1H3,(H3,41,42)(H,43,52)(H,44,50)(H,45,51)(H,46,53);3*(H,6,7)/t34-,35+;;;/m0.../s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 14 | 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
BindingDB Entry DOI: 10.7270/Q2377D5T |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50425654
(CHEMBL2315236)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCN(CC4)CC(=O)NCc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r,wU:37.38,wD:11.10,(75.05,-3.68,;75.03,-5.21,;76.35,-6,;73.69,-5.97,;73.66,-7.51,;72.31,-8.25,;71,-7.47,;69.65,-8.22,;68.34,-7.43,;66.99,-8.18,;66.97,-9.72,;65.67,-7.39,;64.32,-8.14,;64.31,-9.68,;62.97,-10.45,;62.96,-11.98,;64.39,-12.79,;63.08,-14.96,;63.13,-16.49,;64.47,-17.22,;61.82,-17.29,;60.47,-16.56,;59.16,-17.36,;57.82,-16.63,;57.78,-15.1,;59.08,-14.29,;60.43,-15.02,;56.43,-14.38,;56.42,-12.84,;55.08,-12.09,;57.74,-12.07,;57.73,-10.53,;59.05,-9.75,;59.04,-8.21,;60.36,-7.43,;61.7,-8.2,;63.03,-7.42,;63.01,-5.88,;61.67,-5.11,;60.34,-5.9,;59.57,-7.23,;61.11,-7.23,;59,-5.13,;57.68,-5.91,;56.34,-5.14,;55.01,-5.92,;55.01,-7.46,;56.34,-8.23,;57.68,-7.46,;64.34,-5.09,;64.33,-3.55,;65.68,-5.85,;61.72,-9.73,;60.4,-10.52,;65.63,-11.99,;65.64,-10.46,;71.01,-5.93,;72.35,-5.17,)| Show InChI InChI=1S/C42H49N9O6S/c43-40(44)34-14-10-32(11-15-34)25-46-41(54)36-22-30-12-16-35(17-13-30)47-39(53)27-51-20-18-50(19-21-51)26-38(52)45-24-31-8-6-29(7-9-31)23-37(42(55)48-36)49-58(56,57)28-33-4-2-1-3-5-33/h1-17,36-37,49H,18-28H2,(H3,43,44)(H,45,52)(H,46,54)(H,47,53)(H,48,55)/t36-,37+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 18 | 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 pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis |
J Med Chem 56: 820-31 (2013)
Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50425652
(CHEMBL2315234)Show SMILES C[C@H]1CN2CC(=O)Nc3ccc(C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N[C@@H](Cc4ccc(NC(=O)CN1C[C@H]2C)cc4)C(=O)NCc1ccc(cc1)C(N)=N)cc3 |r| Show InChI InChI=1S/C43H51N9O6S/c1-28-24-52-26-40(54)48-36-18-12-31(13-19-36)21-38(50-59(57,58)27-33-6-4-3-5-7-33)43(56)49-37(42(55)46-22-32-8-14-34(15-9-32)41(44)45)20-30-10-16-35(17-11-30)47-39(53)25-51(28)23-29(52)2/h3-19,28-29,37-38,50H,20-27H2,1-2H3,(H3,44,45)(H,46,55)(H,47,53)(H,48,54)(H,49,56)/t28-,29+,37-,38+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 18 | 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 pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis |
J Med Chem 56: 820-31 (2013)
Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50425660
(CHEMBL2315241)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(NC(=O)CN4CCN(CC4)CC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)c3)cc1 |r| Show InChI InChI=1S/C41H47N9O6S.C2HF3O2/c42-39(43)32-13-9-29(10-14-32)24-44-40(53)35-23-31-7-4-8-34(21-31)46-38(52)26-50-19-17-49(18-20-50)25-37(51)45-33-15-11-28(12-16-33)22-36(41(54)47-35)48-57(55,56)27-30-5-2-1-3-6-30;3-2(4,5)1(6)7/h1-16,21,35-36,48H,17-20,22-27H2,(H3,42,43)(H,44,53)(H,45,51)(H,46,52)(H,47,54);(H,6,7)/t35-,36+;/m0./s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 19 | 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 pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis |
J Med Chem 56: 820-31 (2013)
Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50532389
(CHEMBL4458743)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)NS(=O)(=O)NC1CCCCC1 |r,wU:49.47,wD:22.18,(24.33,-27.66,;25.12,-28.98,;24.37,-30.34,;26.67,-28.95,;28.08,-28.93,;27.71,-30.19,;27.67,-27.68,;24.53,-22.53,;25.32,-23.86,;24.57,-25.21,;26.87,-23.83,;28.28,-23.8,;27.92,-25.06,;27.88,-22.56,;29.54,-25.73,;30.33,-27.05,;29.58,-28.41,;31.88,-27.02,;33.29,-27,;32.92,-28.26,;32.88,-25.75,;10.69,-19.49,;10.65,-21,;10.6,-22.53,;9.61,-23.69,;8.11,-23.4,;7.12,-24.55,;7.63,-25.99,;6.89,-27.47,;7.62,-28.82,;6.82,-30.14,;9.17,-28.87,;9.91,-30.22,;11.45,-30.27,;12.25,-28.97,;13.77,-29.01,;14.49,-30.35,;13.69,-31.64,;12.17,-31.59,;16.03,-30.39,;16.85,-29.07,;18.39,-29.12,;19.12,-30.48,;19.16,-27.77,;17.36,-26.29,;17.73,-24.79,;16.62,-23.72,;15.13,-24.14,;14.58,-22.3,;14.62,-20.36,;14.67,-18.84,;13.28,-21.08,;11.99,-20.29,;12.03,-18.76,;15.91,-21.16,;15.87,-22.68,;17.25,-20.44,;18.55,-21.24,;19.89,-20.52,;21.18,-21.33,;22.52,-20.6,;22.56,-19.09,;21.26,-18.29,;19.92,-19.01,;23.9,-18.36,;25.2,-19.16,;23.95,-16.83,;14.75,-25.65,;15.87,-26.72,;9.14,-26.26,;10.12,-25.11,;9.35,-20.21,;7.98,-20.94,;8.75,-22.28,;7.21,-22.27,;6.67,-20.13,;5.31,-20.87,;4,-20.07,;2.64,-20.8,;2.59,-22.34,;3.91,-23.16,;5.28,-22.42,)| Show InChI InChI=1S/C42H56N10O6S.3C2HF3O2/c43-40(44)32-12-6-31(7-13-32)28-45-41(55)36-26-29-8-14-33(15-9-29)46-38(53)18-20-51-22-24-52(25-23-51)21-19-39(54)47-34-16-10-30(11-17-34)27-37(42(56)48-36)50-59(57,58)49-35-4-2-1-3-5-35;3*3-2(4,5)1(6)7/h6-17,35-37,49-50H,1-5,18-28H2,(H3,43,44)(H,45,55)(H,46,53)(H,47,54)(H,48,56);3*(H,6,7)/t36-,37+;;;/m0.../s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 21 | 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
BindingDB Entry DOI: 10.7270/Q2377D5T |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50532389
(CHEMBL4458743)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)NS(=O)(=O)NC1CCCCC1 |r,wU:49.47,wD:22.18,(24.33,-27.66,;25.12,-28.98,;24.37,-30.34,;26.67,-28.95,;28.08,-28.93,;27.71,-30.19,;27.67,-27.68,;24.53,-22.53,;25.32,-23.86,;24.57,-25.21,;26.87,-23.83,;28.28,-23.8,;27.92,-25.06,;27.88,-22.56,;29.54,-25.73,;30.33,-27.05,;29.58,-28.41,;31.88,-27.02,;33.29,-27,;32.92,-28.26,;32.88,-25.75,;10.69,-19.49,;10.65,-21,;10.6,-22.53,;9.61,-23.69,;8.11,-23.4,;7.12,-24.55,;7.63,-25.99,;6.89,-27.47,;7.62,-28.82,;6.82,-30.14,;9.17,-28.87,;9.91,-30.22,;11.45,-30.27,;12.25,-28.97,;13.77,-29.01,;14.49,-30.35,;13.69,-31.64,;12.17,-31.59,;16.03,-30.39,;16.85,-29.07,;18.39,-29.12,;19.12,-30.48,;19.16,-27.77,;17.36,-26.29,;17.73,-24.79,;16.62,-23.72,;15.13,-24.14,;14.58,-22.3,;14.62,-20.36,;14.67,-18.84,;13.28,-21.08,;11.99,-20.29,;12.03,-18.76,;15.91,-21.16,;15.87,-22.68,;17.25,-20.44,;18.55,-21.24,;19.89,-20.52,;21.18,-21.33,;22.52,-20.6,;22.56,-19.09,;21.26,-18.29,;19.92,-19.01,;23.9,-18.36,;25.2,-19.16,;23.95,-16.83,;14.75,-25.65,;15.87,-26.72,;9.14,-26.26,;10.12,-25.11,;9.35,-20.21,;7.98,-20.94,;8.75,-22.28,;7.21,-22.27,;6.67,-20.13,;5.31,-20.87,;4,-20.07,;2.64,-20.8,;2.59,-22.34,;3.91,-23.16,;5.28,-22.42,)| Show InChI InChI=1S/C42H56N10O6S.3C2HF3O2/c43-40(44)32-12-6-31(7-13-32)28-45-41(55)36-26-29-8-14-33(15-9-29)46-38(53)18-20-51-22-24-52(25-23-51)21-19-39(54)47-34-16-10-30(11-17-34)27-37(42(56)48-36)50-59(57,58)49-35-4-2-1-3-5-35;3*3-2(4,5)1(6)7/h6-17,35-37,49-50H,1-5,18-28H2,(H3,43,44)(H,45,55)(H,46,53)(H,47,54)(H,48,56);3*(H,6,7)/t36-,37+;;;/m0.../s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 21 | 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
BindingDB Entry DOI: 10.7270/Q2377D5T |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50425658
(CHEMBL2315244)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)c3)cc1 |r,wU:39.40,wD:11.10,(72.19,-20.4,;72.17,-21.94,;73.49,-22.72,;70.83,-22.69,;70.8,-24.23,;69.45,-24.97,;68.14,-24.19,;66.79,-24.94,;65.48,-24.16,;64.13,-24.9,;64.11,-26.44,;62.81,-24.12,;61.46,-24.87,;61.45,-26.41,;60.11,-27.17,;60.1,-28.71,;61.43,-29.49,;62.77,-28.72,;64.19,-31.03,;62.87,-31.8,;61.53,-31.04,;62.87,-33.33,;61.55,-34.11,;60.22,-33.35,;58.89,-34.12,;57.57,-33.36,;57.56,-31.83,;58.87,-31.05,;60.21,-31.81,;56.23,-31.08,;56.21,-29.55,;54.88,-28.79,;53.56,-29.57,;54.87,-27.26,;56.19,-26.48,;56.18,-24.94,;57.5,-24.16,;58.84,-24.92,;60.17,-24.14,;60.15,-22.6,;58.81,-21.84,;57.48,-22.63,;56.7,-23.95,;58.25,-23.95,;56.14,-21.86,;54.82,-22.64,;53.48,-21.87,;52.15,-22.64,;52.15,-24.19,;53.48,-24.96,;54.82,-24.19,;61.48,-21.81,;61.47,-20.27,;62.82,-22.58,;58.86,-26.45,;57.54,-27.24,;62.78,-27.18,;68.15,-22.66,;69.49,-21.9,)| Show InChI InChI=1S/C43H51N9O6S/c44-41(45)34-13-9-31(10-14-34)28-46-42(55)37-27-33-7-4-8-36(25-33)48-40(54)18-20-52-23-21-51(22-24-52)19-17-39(53)47-35-15-11-30(12-16-35)26-38(43(56)49-37)50-59(57,58)29-32-5-2-1-3-6-32/h1-16,25,37-38,50H,17-24,26-29H2,(H3,44,45)(H,46,55)(H,47,53)(H,48,54)(H,49,56)/t37-,38+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 25 | 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 pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis |
J Med Chem 56: 820-31 (2013)
Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50157098
(6-[2-((S)-1-Isopropyl-3,4-dihydro-isoquinolin-7-yl...)Show SMILES CC(C)C1=NCCc2ccc(cc12)[C@H]1CC1c1ccc2cc(ccc2c1)C(N)=N |t:3| Show InChI InChI=1S/C26H27N3/c1-15(2)25-24-13-20(6-3-16(24)9-10-29-25)23-14-22(23)19-7-4-18-12-21(26(27)28)8-5-17(18)11-19/h3-8,11-13,15,22-23H,9-10,14H2,1-2H3,(H3,27,28)/t22?,23-/m1/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50157093
(6-[2-(1-Cyclohexyl-2-methyl-1,2,3,4-tetrahydro-iso...)Show SMILES CN1CCc2ccc(cc2C1C1CCCCC1)C1CC1c1ccc2cc(ccc2c1)C(N)=N Show InChI InChI=1S/C30H35N3/c1-33-14-13-19-7-10-24(17-28(19)29(33)20-5-3-2-4-6-20)27-18-26(27)23-11-8-22-16-25(30(31)32)12-9-21(22)15-23/h7-12,15-17,20,26-27,29H,2-6,13-14,18H2,1H3,(H3,31,32) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 31 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50425648
(CHEMBL2315243)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r,wU:38.39,wD:11.10,(46.28,-21.08,;46.25,-22.61,;47.58,-23.4,;44.91,-23.37,;44.89,-24.91,;43.54,-25.65,;42.23,-24.87,;40.88,-25.62,;39.56,-24.83,;38.22,-25.58,;38.2,-27.12,;36.89,-24.79,;35.55,-25.54,;35.54,-27.08,;34.2,-27.85,;34.19,-29.38,;35.52,-30.16,;35.62,-31.71,;36.95,-32.47,;38.28,-31.7,;36.96,-34.01,;35.64,-34.78,;34.31,-34.02,;32.98,-34.79,;31.65,-34.04,;31.65,-32.51,;32.96,-31.72,;34.3,-32.49,;30.32,-31.75,;30.3,-30.22,;28.97,-29.47,;27.65,-30.24,;28.95,-27.93,;30.28,-27.15,;30.26,-25.61,;31.59,-24.83,;32.93,-25.59,;34.25,-24.82,;34.24,-23.28,;32.9,-22.51,;31.57,-23.3,;30.79,-24.63,;32.33,-24.63,;30.23,-22.53,;28.9,-23.31,;27.57,-22.54,;26.24,-23.32,;26.23,-24.86,;27.57,-25.63,;28.91,-24.86,;35.57,-22.49,;35.56,-20.95,;36.91,-23.25,;32.95,-27.13,;31.63,-27.92,;36.86,-29.39,;36.86,-27.86,;42.24,-23.33,;43.58,-22.57,)| Show InChI InChI=1S/C43H51N9O6S/c44-41(45)34-12-6-32(7-13-34)28-46-42(55)37-26-30-8-14-35(15-9-30)47-39(53)18-20-51-22-24-52(25-23-51)21-19-40(54)48-36-16-10-31(11-17-36)27-38(43(56)49-37)50-59(57,58)29-33-4-2-1-3-5-33/h1-17,37-38,50H,18-29H2,(H3,44,45)(H,46,55)(H,47,53)(H,48,54)(H,49,56)/t37-,38+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 38 | 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 pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis |
J Med Chem 56: 820-31 (2013)
Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50147096
(6-Carbamimidoyl-4-(pyrimidin-2-ylamino)-naphthalen...)Show SMILES NC(=N)c1ccc2cc(cc(Nc3ncccn3)c2c1)C(=O)Nc1ccccc1 Show InChI InChI=1S/C22H18N6O/c23-20(24)15-8-7-14-11-16(21(29)27-17-5-2-1-3-6-17)13-19(18(14)12-15)28-22-25-9-4-10-26-22/h1-13H,(H3,23,24)(H,27,29)(H,25,26,28) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50425653
(CHEMBL2315237)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCCN(CC4)CC(=O)NCc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r| Show InChI InChI=1S/C43H51N9O6S/c44-41(45)35-15-11-33(12-16-35)26-47-42(55)37-23-31-13-17-36(18-14-31)48-40(54)28-52-20-4-19-51(21-22-52)27-39(53)46-25-32-9-7-30(8-10-32)24-38(43(56)49-37)50-59(57,58)29-34-5-2-1-3-6-34/h1-3,5-18,37-38,50H,4,19-29H2,(H3,44,45)(H,46,53)(H,47,55)(H,48,54)(H,49,56)/t37-,38+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 42 | 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 pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis |
J Med Chem 56: 820-31 (2013)
Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50147088
(6-Carbamimidoyl-4-furan-3-yl-naphthalene-2-carboxy...)Show SMILES NC(=N)c1ccc2cc(cc(-c3ccoc3)c2c1)C(=O)Nc1ccccc1 Show InChI InChI=1S/C22H17N3O2/c23-21(24)15-7-6-14-10-17(22(26)25-18-4-2-1-3-5-18)12-20(19(14)11-15)16-8-9-27-13-16/h1-13H,(H3,23,24)(H,25,26) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50157096
(6-(2-(1-isopropyl-3,4-dihydroisoquinolin-7-yl)cycl...)Show SMILES CC(C)C1=NCCc2ccc(cc12)C1CC1c1ccc2cc(ccc2c1)C(N)=N |t:3| Show InChI InChI=1S/C26H27N3/c1-15(2)25-24-13-20(6-3-16(24)9-10-29-25)23-14-22(23)19-7-4-18-12-21(26(27)28)8-5-17(18)11-19/h3-8,11-13,15,22-23H,9-10,14H2,1-2H3,(H3,27,28) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 53 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50157087
(6-(2-Phenyl-cyclopropyl)-8-(pyrimidin-2-ylamino)-n...)Show SMILES NC(=N)c1ccc2cc(cc(Nc3ncccn3)c2c1)C1CC1c1ccccc1 Show InChI InChI=1S/C24H21N5/c25-23(26)17-8-7-16-11-18(20-14-19(20)15-5-2-1-3-6-15)13-22(21(16)12-17)29-24-27-9-4-10-28-24/h1-13,19-20H,14H2,(H3,25,26)(H,27,28,29) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 54 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50425651
(CHEMBL2315235)Show SMILES C[C@H]1CN2CC(=O)Nc3ccc(C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N[C@@H](Cc4ccc(NC(=O)CN1C[C@@H]2C)cc4)C(=O)NCc1ccc(cc1)C(N)=N)cc3 |r| Show InChI InChI=1S/C43H51N9O6S/c1-28-24-52-26-40(54)48-36-18-12-31(13-19-36)21-38(50-59(57,58)27-33-6-4-3-5-7-33)43(56)49-37(42(55)46-22-32-8-14-34(15-9-32)41(44)45)20-30-10-16-35(17-11-30)47-39(53)25-51(28)23-29(52)2/h3-19,28-29,37-38,50H,20-27H2,1-2H3,(H3,44,45)(H,46,55)(H,47,53)(H,48,54)(H,49,56)/t28-,29-,37-,38+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 55 | 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 pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis |
J Med Chem 56: 820-31 (2013)
Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50532387
(CHEMBL4476141)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)NS(=O)(=O)c1ccccc1 |r,wU:49.47,wD:22.18,(24.52,-31.64,;25.32,-32.96,;24.57,-34.31,;26.87,-32.93,;28.27,-32.91,;27.9,-34.16,;27.86,-31.66,;25.46,-27.14,;26.25,-28.46,;25.5,-29.81,;27.8,-28.43,;29.21,-28.41,;28.84,-29.67,;28.8,-27.16,;25.54,-22.14,;26.33,-23.47,;25.58,-24.81,;27.88,-23.43,;29.28,-23.41,;28.92,-24.67,;28.88,-22.17,;8.51,-20.69,;8.47,-22.2,;8.42,-23.72,;7.44,-24.88,;5.94,-24.59,;4.95,-25.74,;5.46,-27.17,;4.71,-28.65,;5.45,-30.01,;4.64,-31.32,;6.99,-30.05,;7.73,-31.4,;9.27,-31.44,;10.07,-30.15,;11.59,-30.19,;12.3,-31.52,;11.51,-32.82,;9.99,-32.77,;13.84,-31.57,;14.66,-30.26,;16.2,-30.3,;16.93,-31.66,;16.96,-28.96,;15.17,-27.48,;15.54,-25.98,;14.43,-24.91,;12.94,-25.33,;12.39,-23.49,;12.44,-21.56,;12.48,-20.04,;11.1,-22.28,;9.81,-21.48,;9.85,-19.96,;13.72,-22.35,;13.68,-23.87,;15.06,-21.64,;16.35,-22.43,;17.69,-21.72,;18.98,-22.52,;20.32,-21.8,;20.36,-20.28,;19.06,-19.49,;17.73,-20.21,;21.7,-19.56,;23,-20.36,;21.74,-18.04,;12.56,-26.83,;13.68,-27.91,;6.96,-27.45,;7.94,-26.3,;7.17,-21.4,;5.81,-22.14,;6.57,-23.47,;5.04,-23.47,;4.5,-21.33,;4.54,-19.79,;3.23,-18.98,;1.87,-19.72,;1.83,-21.27,;3.15,-22.07,)| Show InChI InChI=1S/C42H49N9O6S.3C2HF3O2/c43-40(44)32-12-6-31(7-13-32)28-45-41(54)36-26-29-8-14-33(15-9-29)46-38(52)18-20-50-22-24-51(25-23-50)21-19-39(53)47-34-16-10-30(11-17-34)27-37(42(55)48-36)49-58(56,57)35-4-2-1-3-5-35;3*3-2(4,5)1(6)7/h1-17,36-37,49H,18-28H2,(H3,43,44)(H,45,54)(H,46,52)(H,47,53)(H,48,55);3*(H,6,7)/t36-,37+;;;/m0.../s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 62 | 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
BindingDB Entry DOI: 10.7270/Q2377D5T |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50532387
(CHEMBL4476141)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)NS(=O)(=O)c1ccccc1 |r,wU:49.47,wD:22.18,(24.52,-31.64,;25.32,-32.96,;24.57,-34.31,;26.87,-32.93,;28.27,-32.91,;27.9,-34.16,;27.86,-31.66,;25.46,-27.14,;26.25,-28.46,;25.5,-29.81,;27.8,-28.43,;29.21,-28.41,;28.84,-29.67,;28.8,-27.16,;25.54,-22.14,;26.33,-23.47,;25.58,-24.81,;27.88,-23.43,;29.28,-23.41,;28.92,-24.67,;28.88,-22.17,;8.51,-20.69,;8.47,-22.2,;8.42,-23.72,;7.44,-24.88,;5.94,-24.59,;4.95,-25.74,;5.46,-27.17,;4.71,-28.65,;5.45,-30.01,;4.64,-31.32,;6.99,-30.05,;7.73,-31.4,;9.27,-31.44,;10.07,-30.15,;11.59,-30.19,;12.3,-31.52,;11.51,-32.82,;9.99,-32.77,;13.84,-31.57,;14.66,-30.26,;16.2,-30.3,;16.93,-31.66,;16.96,-28.96,;15.17,-27.48,;15.54,-25.98,;14.43,-24.91,;12.94,-25.33,;12.39,-23.49,;12.44,-21.56,;12.48,-20.04,;11.1,-22.28,;9.81,-21.48,;9.85,-19.96,;13.72,-22.35,;13.68,-23.87,;15.06,-21.64,;16.35,-22.43,;17.69,-21.72,;18.98,-22.52,;20.32,-21.8,;20.36,-20.28,;19.06,-19.49,;17.73,-20.21,;21.7,-19.56,;23,-20.36,;21.74,-18.04,;12.56,-26.83,;13.68,-27.91,;6.96,-27.45,;7.94,-26.3,;7.17,-21.4,;5.81,-22.14,;6.57,-23.47,;5.04,-23.47,;4.5,-21.33,;4.54,-19.79,;3.23,-18.98,;1.87,-19.72,;1.83,-21.27,;3.15,-22.07,)| Show InChI InChI=1S/C42H49N9O6S.3C2HF3O2/c43-40(44)32-12-6-31(7-13-32)28-45-41(54)36-26-29-8-14-33(15-9-29)46-38(52)18-20-50-22-24-51(25-23-50)21-19-39(53)47-34-16-10-30(11-17-34)27-37(42(55)48-36)49-58(56,57)35-4-2-1-3-5-35;3*3-2(4,5)1(6)7/h1-17,36-37,49H,18-28H2,(H3,43,44)(H,45,54)(H,46,52)(H,47,53)(H,48,55);3*(H,6,7)/t36-,37+;;;/m0.../s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 62 | 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
BindingDB Entry DOI: 10.7270/Q2377D5T |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50425649
(CHEMBL2315239)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCN(CC4)CC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r,wU:36.37,wD:11.10,(23.09,-3.13,;23.07,-4.67,;24.39,-5.45,;21.73,-5.42,;21.7,-6.96,;20.35,-7.7,;19.04,-6.92,;17.69,-7.67,;16.38,-6.89,;15.03,-7.63,;15.01,-9.17,;13.71,-6.85,;12.36,-7.6,;12.35,-9.14,;11.01,-9.9,;11,-11.44,;12.33,-12.22,;12.32,-13.75,;10.99,-14.51,;10.98,-16.04,;9.67,-13.73,;8.33,-14.49,;7.02,-13.72,;5.69,-14.47,;5.67,-16,;6.99,-16.78,;8.33,-16.03,;4.33,-16.75,;5.78,-11.52,;7.12,-12.28,;5.77,-9.99,;7.09,-9.21,;7.08,-7.67,;8.4,-6.89,;9.74,-7.65,;11.07,-6.87,;11.05,-5.33,;9.71,-4.57,;8.38,-5.36,;7.6,-6.68,;9.15,-6.68,;7.04,-4.59,;5.72,-5.37,;4.38,-4.6,;3.05,-5.37,;3.05,-6.92,;4.38,-7.69,;5.72,-6.92,;12.38,-4.54,;12.37,-3,;13.72,-5.31,;9.76,-9.18,;8.44,-9.97,;13.67,-11.45,;13.68,-9.91,;19.05,-5.39,;20.39,-4.63,)| Show InChI InChI=1S/C41H47N9O6S/c42-39(43)32-12-6-30(7-13-32)24-44-40(53)35-22-28-8-14-33(15-9-28)45-37(51)25-49-18-20-50(21-19-49)26-38(52)46-34-16-10-29(11-17-34)23-36(41(54)47-35)48-57(55,56)27-31-4-2-1-3-5-31/h1-17,35-36,48H,18-27H2,(H3,42,43)(H,44,53)(H,45,51)(H,46,52)(H,47,54)/t35-,36+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 63 | 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 pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis |
J Med Chem 56: 820-31 (2013)
Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50157099
(4-Bromo-6-carbamimidoyl-naphthalene-2-carboxylic a...)Show InChI InChI=1S/C18H14BrN3O/c19-16-10-13(18(23)22-14-4-2-1-3-5-14)8-11-6-7-12(17(20)21)9-15(11)16/h1-10H,(H3,20,21)(H,22,23) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 64 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50157094
(8-(Pyrimidin-2-ylamino)-6-((E)-styryl)-naphthalene...)Show SMILES NC(=N)c1ccc2cc(\C=C\c3ccccc3)cc(Nc3ncccn3)c2c1 Show InChI InChI=1S/C23H19N5/c24-22(25)19-10-9-18-13-17(8-7-16-5-2-1-3-6-16)14-21(20(18)15-19)28-23-26-11-4-12-27-23/h1-15H,(H3,24,25)(H,26,27,28)/b8-7+ | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 84 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50157090
(6-(2-(1-isopropyl-2-methyl-1,2,3,4-tetrahydroisoqu...)Show SMILES CC(C)C1N(C)CCc2ccc(cc12)C1CC1c1ccc2cc(ccc2c1)C(N)=N Show InChI InChI=1S/C27H31N3/c1-16(2)26-25-14-21(7-4-17(25)10-11-30(26)3)24-15-23(24)20-8-5-19-13-22(27(28)29)9-6-18(19)12-20/h4-9,12-14,16,23-24,26H,10-11,15H2,1-3H3,(H3,28,29) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50157084
(8-Furan-3-yl-6-styryl-naphthalene-2-carboxamidine ...)Show SMILES NC(=N)c1ccc2cc(\C=C\c3ccccc3)cc(-c3ccoc3)c2c1 Show InChI InChI=1S/C23H18N2O/c24-23(25)19-9-8-18-12-17(7-6-16-4-2-1-3-5-16)13-21(22(18)14-19)20-10-11-26-15-20/h1-15H,(H3,24,25)/b7-6+ | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 96 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
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
BindingDB Entry DOI: 10.7270/Q2377D5T |
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
BindingDB Entry DOI: 10.7270/Q2377D5T |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50532401
(CHEMBL4515955)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])(NC(=O)OC)C(=O)N1)cc3)cc2)C(=O)NCc1ccc(cc1)C(N)=N |r,wU:22.18,wD:49.47,(22.95,-24.3,;23.75,-25.64,;23,-27,;25.32,-25.61,;26.74,-25.59,;26.37,-26.85,;26.33,-24.33,;27.58,-20.32,;28.38,-21.66,;27.63,-23.02,;29.95,-21.62,;31.37,-21.6,;31,-22.87,;30.96,-20.34,;22.33,-19.99,;23.13,-21.33,;22.37,-22.69,;24.7,-21.29,;26.11,-21.27,;25.75,-22.54,;25.7,-20.01,;14.55,-14.2,;14.5,-15.74,;14.46,-17.69,;15.01,-19.55,;16.51,-19.12,;17.64,-20.2,;17.26,-21.71,;19.07,-23.21,;18.3,-24.57,;19.04,-25.94,;16.74,-24.52,;15.93,-25.85,;14.37,-25.8,;13.57,-27.11,;12.04,-27.06,;11.31,-25.72,;12.11,-24.41,;13.65,-24.45,;9.75,-25.68,;9.01,-24.31,;7.45,-24.27,;6.63,-25.6,;6.7,-22.9,;7.46,-21.41,;6.94,-19.96,;7.94,-18.8,;9.45,-19.09,;10.45,-17.92,;10.5,-16.39,;10.54,-14.86,;9.19,-15.58,;7.82,-16.32,;7.78,-17.88,;6.49,-15.51,;6.53,-13.95,;11.85,-15.66,;11.89,-14.13,;13.15,-16.46,;9.96,-20.52,;8.97,-21.69,;15.76,-22.15,;14.63,-21.06,;15.8,-16.54,;15.76,-18.08,;17.15,-15.82,;18.46,-16.62,;19.81,-15.9,;21.11,-16.71,;22.46,-15.98,;22.51,-14.45,;21.2,-13.65,;19.85,-14.38,;23.86,-13.72,;25.17,-14.52,;23.9,-12.18,)| Show InChI InChI=1S/C38H47N9O6.3C2HF3O2/c1-53-38(52)45-32-23-26-6-12-30(13-7-26)43-34(49)15-17-47-20-18-46(19-21-47)16-14-33(48)42-29-10-4-25(5-11-29)22-31(44-37(32)51)36(50)41-24-27-2-8-28(9-3-27)35(39)40;3*3-2(4,5)1(6)7/h2-13,31-32H,14-24H2,1H3,(H3,39,40)(H,41,50)(H,42,48)(H,43,49)(H,44,51)(H,45,52);3*(H,6,7)/t31-,32+;;;/m0.../s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 109 | 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
BindingDB Entry DOI: 10.7270/Q2377D5T |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50532401
(CHEMBL4515955)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])(NC(=O)OC)C(=O)N1)cc3)cc2)C(=O)NCc1ccc(cc1)C(N)=N |r,wU:22.18,wD:49.47,(22.95,-24.3,;23.75,-25.64,;23,-27,;25.32,-25.61,;26.74,-25.59,;26.37,-26.85,;26.33,-24.33,;27.58,-20.32,;28.38,-21.66,;27.63,-23.02,;29.95,-21.62,;31.37,-21.6,;31,-22.87,;30.96,-20.34,;22.33,-19.99,;23.13,-21.33,;22.37,-22.69,;24.7,-21.29,;26.11,-21.27,;25.75,-22.54,;25.7,-20.01,;14.55,-14.2,;14.5,-15.74,;14.46,-17.69,;15.01,-19.55,;16.51,-19.12,;17.64,-20.2,;17.26,-21.71,;19.07,-23.21,;18.3,-24.57,;19.04,-25.94,;16.74,-24.52,;15.93,-25.85,;14.37,-25.8,;13.57,-27.11,;12.04,-27.06,;11.31,-25.72,;12.11,-24.41,;13.65,-24.45,;9.75,-25.68,;9.01,-24.31,;7.45,-24.27,;6.63,-25.6,;6.7,-22.9,;7.46,-21.41,;6.94,-19.96,;7.94,-18.8,;9.45,-19.09,;10.45,-17.92,;10.5,-16.39,;10.54,-14.86,;9.19,-15.58,;7.82,-16.32,;7.78,-17.88,;6.49,-15.51,;6.53,-13.95,;11.85,-15.66,;11.89,-14.13,;13.15,-16.46,;9.96,-20.52,;8.97,-21.69,;15.76,-22.15,;14.63,-21.06,;15.8,-16.54,;15.76,-18.08,;17.15,-15.82,;18.46,-16.62,;19.81,-15.9,;21.11,-16.71,;22.46,-15.98,;22.51,-14.45,;21.2,-13.65,;19.85,-14.38,;23.86,-13.72,;25.17,-14.52,;23.9,-12.18,)| Show InChI InChI=1S/C38H47N9O6.3C2HF3O2/c1-53-38(52)45-32-23-26-6-12-30(13-7-26)43-34(49)15-17-47-20-18-46(19-21-47)16-14-33(48)42-29-10-4-25(5-11-29)22-31(44-37(32)51)36(50)41-24-27-2-8-28(9-3-27)35(39)40;3*3-2(4,5)1(6)7/h2-13,31-32H,14-24H2,1H3,(H3,39,40)(H,41,50)(H,42,48)(H,43,49)(H,44,51)(H,45,52);3*(H,6,7)/t31-,32+;;;/m0.../s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 109 | 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
BindingDB Entry DOI: 10.7270/Q2377D5T |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50425650
(CHEMBL2315238)Show SMILES C[C@H]1CN2CC(=O)Nc3ccc(C[C@H](NC(=O)[C@@H](Cc4ccc(CNC(=O)CN1C[C@@H]2C)cc4)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(N)=N)cc3 |r| Show InChI InChI=1S/C44H53N9O6S/c1-29-25-53-27-41(55)49-37-18-14-32(15-19-37)20-38(43(56)48-23-34-12-16-36(17-13-34)42(45)46)50-44(57)39(51-60(58,59)28-35-6-4-3-5-7-35)21-31-8-10-33(11-9-31)22-47-40(54)26-52(29)24-30(53)2/h3-19,29-30,38-39,51H,20-28H2,1-2H3,(H3,45,46)(H,47,54)(H,48,56)(H,49,55)(H,50,57)/t29-,30-,38-,39+/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 126 | 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 pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis |
J Med Chem 56: 820-31 (2013)
Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50080139
((R)-2-({5-[(S)-1-((R)-1-Carboxy-ethylcarbamoyl)-et...)Show SMILES CC(C)[C@H](NC(=O)c1cccc2c1Oc1c(cccc1C2(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C28H33N3O8/c1-13(2)20(27(37)38)31-25(34)17-10-8-12-19-22(17)39-21-16(9-7-11-18(21)28(19,5)6)24(33)29-14(3)23(32)30-15(4)26(35)36/h7-15,20H,1-6H3,(H,29,33)(H,30,32)(H,31,34)(H,35,36)(H,37,38)/t14-,15-,20-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 128 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Inhibition constant (Ki) of the compound when mixed with p-nitroanilide against trypsin enzyme for the conversion of water-soluble compound to fluore... |
Bioorg Med Chem Lett 9: 2291-6 (1999)
BindingDB Entry DOI: 10.7270/Q2QR4W91 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50080139
((R)-2-({5-[(S)-1-((R)-1-Carboxy-ethylcarbamoyl)-et...)Show SMILES CC(C)[C@H](NC(=O)c1cccc2c1Oc1c(cccc1C2(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C28H33N3O8/c1-13(2)20(27(37)38)31-25(34)17-10-8-12-19-22(17)39-21-16(9-7-11-18(21)28(19,5)6)24(33)29-14(3)23(32)30-15(4)26(35)36/h7-15,20H,1-6H3,(H,29,33)(H,30,32)(H,31,34)(H,35,36)(H,37,38)/t14-,15-,20-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 128 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute
Curated by ChEMBL
| Assay Description
Inhibition constant (Ki) of the compound when mixed with p-nitroanilide against trypsin enzyme for the conversion of water-soluble compound to fluore... |
Bioorg Med Chem Lett 9: 2291-6 (1999)
BindingDB Entry DOI: 10.7270/Q2QR4W91 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50532398
(CHEMBL4454130)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)CN3CCN(CC3)CC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NS(=O)(=O)NC1CCCCC1 |r,wU:47.45,wD:22.18,(24.55,-27.92,;25.35,-29.25,;24.6,-30.62,;26.92,-29.22,;28.34,-29.2,;27.97,-30.47,;27.93,-27.94,;24.76,-22.74,;25.56,-24.08,;24.8,-25.45,;27.13,-24.05,;28.55,-24.03,;28.18,-25.3,;28.14,-22.77,;29.81,-25.97,;30.61,-27.31,;29.86,-28.67,;32.18,-27.27,;33.6,-27.25,;33.23,-28.52,;33.19,-25.99,;11.22,-20.81,;11.22,-22.34,;11.22,-23.88,;10.13,-24.96,;8.64,-24.55,;7.55,-25.62,;7.94,-27.11,;7.07,-28.53,;7.73,-30.78,;6.3,-31.33,;8.92,-31.74,;10.46,-31.74,;11.22,-30.41,;12.76,-30.4,;13.52,-31.73,;12.76,-33.06,;11.23,-33.06,;15.06,-31.74,;16.28,-30.81,;17.7,-31.41,;16.71,-29.11,;16.5,-27.61,;14.98,-27.24,;14.54,-25.73,;15.63,-24.61,;15.03,-23.2,;15.22,-21.58,;15.22,-20.04,;13.88,-22.34,;12.55,-21.58,;12.55,-20.04,;16.54,-22.34,;16.54,-23.88,;17.87,-21.58,;19.2,-22.34,;20.53,-21.58,;21.86,-22.35,;23.19,-21.58,;23.19,-20.05,;21.85,-19.28,;20.52,-20.05,;24.52,-19.28,;25.85,-20.04,;24.52,-17.74,;17.15,-24.98,;17.59,-26.48,;9.43,-27.51,;10.51,-26.43,;9.89,-21.58,;8.54,-22.35,;9.31,-23.7,;7.76,-23.7,;7.19,-21.58,;5.84,-22.36,;4.48,-21.59,;3.14,-22.37,;3.13,-23.93,;4.49,-24.71,;5.84,-23.93,)| Show InChI InChI=1S/C40H52N10O6S.3C2HF3O2/c41-38(42)30-12-6-29(7-13-30)24-43-39(53)34-22-27-8-14-31(15-9-27)44-36(51)25-49-18-20-50(21-19-49)26-37(52)45-32-16-10-28(11-17-32)23-35(40(54)46-34)48-57(55,56)47-33-4-2-1-3-5-33;3*3-2(4,5)1(6)7/h6-17,33-35,47-48H,1-5,18-26H2,(H3,41,42)(H,43,53)(H,44,51)(H,45,52)(H,46,54);3*(H,6,7)/t34-,35+;;;/m0.../s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 136 | 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
BindingDB Entry DOI: 10.7270/Q2377D5T |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50532398
(CHEMBL4454130)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)CN3CCN(CC3)CC(=O)Nc3ccc(C[C@]([H])(NC1=O)C(=O)NCc1ccc(cc1)C(N)=N)cc3)cc2)NS(=O)(=O)NC1CCCCC1 |r,wU:47.45,wD:22.18,(24.55,-27.92,;25.35,-29.25,;24.6,-30.62,;26.92,-29.22,;28.34,-29.2,;27.97,-30.47,;27.93,-27.94,;24.76,-22.74,;25.56,-24.08,;24.8,-25.45,;27.13,-24.05,;28.55,-24.03,;28.18,-25.3,;28.14,-22.77,;29.81,-25.97,;30.61,-27.31,;29.86,-28.67,;32.18,-27.27,;33.6,-27.25,;33.23,-28.52,;33.19,-25.99,;11.22,-20.81,;11.22,-22.34,;11.22,-23.88,;10.13,-24.96,;8.64,-24.55,;7.55,-25.62,;7.94,-27.11,;7.07,-28.53,;7.73,-30.78,;6.3,-31.33,;8.92,-31.74,;10.46,-31.74,;11.22,-30.41,;12.76,-30.4,;13.52,-31.73,;12.76,-33.06,;11.23,-33.06,;15.06,-31.74,;16.28,-30.81,;17.7,-31.41,;16.71,-29.11,;16.5,-27.61,;14.98,-27.24,;14.54,-25.73,;15.63,-24.61,;15.03,-23.2,;15.22,-21.58,;15.22,-20.04,;13.88,-22.34,;12.55,-21.58,;12.55,-20.04,;16.54,-22.34,;16.54,-23.88,;17.87,-21.58,;19.2,-22.34,;20.53,-21.58,;21.86,-22.35,;23.19,-21.58,;23.19,-20.05,;21.85,-19.28,;20.52,-20.05,;24.52,-19.28,;25.85,-20.04,;24.52,-17.74,;17.15,-24.98,;17.59,-26.48,;9.43,-27.51,;10.51,-26.43,;9.89,-21.58,;8.54,-22.35,;9.31,-23.7,;7.76,-23.7,;7.19,-21.58,;5.84,-22.36,;4.48,-21.59,;3.14,-22.37,;3.13,-23.93,;4.49,-24.71,;5.84,-23.93,)| Show InChI InChI=1S/C40H52N10O6S.3C2HF3O2/c41-38(42)30-12-6-29(7-13-30)24-43-39(53)34-22-27-8-14-31(15-9-27)44-36(51)25-49-18-20-50(21-19-49)26-37(52)45-32-16-10-28(11-17-32)23-35(40(54)46-34)48-57(55,56)47-33-4-2-1-3-5-33;3*3-2(4,5)1(6)7/h6-17,33-35,47-48H,1-5,18-26H2,(H3,41,42)(H,43,53)(H,44,51)(H,45,52)(H,46,54);3*(H,6,7)/t34-,35+;;;/m0.../s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 136 | 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
BindingDB Entry DOI: 10.7270/Q2377D5T |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50157088
(6-[2-(3-Isopropoxy-phenyl)-cyclopropyl]-naphthalen...)Show SMILES CC(C)Oc1cccc(c1)C1CC1c1ccc2cc(ccc2c1)C(N)=N Show InChI InChI=1S/C23H24N2O/c1-14(2)26-20-5-3-4-17(12-20)21-13-22(21)18-8-6-16-11-19(23(24)25)9-7-15(16)10-18/h3-12,14,21-22H,13H2,1-2H3,(H3,24,25) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 141 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50532392
(CHEMBL4437656)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])(NS(=O)(=O)Cc4ccccc4)C(=O)N1)cc3)cc2)C(=O)NCc1ccc(CN)cc1 |r,wU:22.18,wD:49.47,(26.69,-31.55,;27.48,-32.87,;26.73,-34.22,;29.03,-32.84,;30.43,-32.82,;30.07,-34.07,;30.03,-31.57,;26.41,-21.84,;27.2,-23.17,;26.45,-24.52,;28.75,-23.13,;30.15,-23.11,;29.79,-24.37,;29.75,-21.87,;26.81,-27,;27.6,-28.33,;26.85,-29.68,;29.15,-28.3,;30.55,-28.27,;30.19,-29.53,;30.15,-27.03,;16.8,-18.52,;16.75,-20.04,;16.71,-21.97,;17.26,-23.81,;18.75,-23.39,;19.86,-24.45,;19.49,-25.95,;21.28,-27.43,;20.52,-28.78,;21.25,-30.14,;18.97,-28.73,;18.16,-30.04,;16.62,-30,;15.83,-31.29,;14.31,-31.24,;13.59,-29.92,;14.38,-28.63,;15.9,-28.66,;12.05,-29.88,;11.31,-28.52,;9.77,-28.48,;8.96,-29.8,;9.03,-27.12,;9.78,-25.65,;9.27,-24.22,;10.26,-23.07,;11.75,-23.35,;12.74,-22.2,;12.79,-20.68,;12.83,-19.16,;11.49,-19.88,;10.13,-20.61,;10.89,-21.95,;9.36,-21.94,;8.79,-19.84,;7.45,-20.62,;6.11,-19.84,;4.78,-20.62,;4.78,-22.16,;6.13,-22.93,;7.46,-22.15,;14.12,-19.96,;14.17,-18.44,;15.42,-20.75,;12.26,-24.77,;11.28,-25.92,;18,-26.38,;16.88,-25.31,;18.04,-20.83,;18,-22.35,;19.38,-20.11,;20.67,-20.91,;22.01,-20.19,;23.29,-20.99,;24.63,-20.28,;24.68,-18.76,;26.04,-18.03,;27.35,-18.84,;23.38,-17.96,;22.05,-18.68,)| Show InChI InChI=1S/C43H52N8O6S.3C2HF3O2/c44-28-33-6-8-34(9-7-33)29-45-42(54)38-26-31-10-14-36(15-11-31)46-40(52)18-20-50-22-24-51(25-23-50)21-19-41(53)47-37-16-12-32(13-17-37)27-39(43(55)48-38)49-58(56,57)30-35-4-2-1-3-5-35;3*3-2(4,5)1(6)7/h1-17,38-39,49H,18-30,44H2,(H,45,54)(H,46,52)(H,47,53)(H,48,55);3*(H,6,7)/t38-,39+;;;/m0.../s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 156 | 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
BindingDB Entry DOI: 10.7270/Q2377D5T |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50532392
(CHEMBL4437656)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])(NS(=O)(=O)Cc4ccccc4)C(=O)N1)cc3)cc2)C(=O)NCc1ccc(CN)cc1 |r,wU:22.18,wD:49.47,(26.69,-31.55,;27.48,-32.87,;26.73,-34.22,;29.03,-32.84,;30.43,-32.82,;30.07,-34.07,;30.03,-31.57,;26.41,-21.84,;27.2,-23.17,;26.45,-24.52,;28.75,-23.13,;30.15,-23.11,;29.79,-24.37,;29.75,-21.87,;26.81,-27,;27.6,-28.33,;26.85,-29.68,;29.15,-28.3,;30.55,-28.27,;30.19,-29.53,;30.15,-27.03,;16.8,-18.52,;16.75,-20.04,;16.71,-21.97,;17.26,-23.81,;18.75,-23.39,;19.86,-24.45,;19.49,-25.95,;21.28,-27.43,;20.52,-28.78,;21.25,-30.14,;18.97,-28.73,;18.16,-30.04,;16.62,-30,;15.83,-31.29,;14.31,-31.24,;13.59,-29.92,;14.38,-28.63,;15.9,-28.66,;12.05,-29.88,;11.31,-28.52,;9.77,-28.48,;8.96,-29.8,;9.03,-27.12,;9.78,-25.65,;9.27,-24.22,;10.26,-23.07,;11.75,-23.35,;12.74,-22.2,;12.79,-20.68,;12.83,-19.16,;11.49,-19.88,;10.13,-20.61,;10.89,-21.95,;9.36,-21.94,;8.79,-19.84,;7.45,-20.62,;6.11,-19.84,;4.78,-20.62,;4.78,-22.16,;6.13,-22.93,;7.46,-22.15,;14.12,-19.96,;14.17,-18.44,;15.42,-20.75,;12.26,-24.77,;11.28,-25.92,;18,-26.38,;16.88,-25.31,;18.04,-20.83,;18,-22.35,;19.38,-20.11,;20.67,-20.91,;22.01,-20.19,;23.29,-20.99,;24.63,-20.28,;24.68,-18.76,;26.04,-18.03,;27.35,-18.84,;23.38,-17.96,;22.05,-18.68,)| Show InChI InChI=1S/C43H52N8O6S.3C2HF3O2/c44-28-33-6-8-34(9-7-33)29-45-42(54)38-26-31-10-14-36(15-11-31)46-40(52)18-20-50-22-24-51(25-23-50)21-19-41(53)47-37-16-12-32(13-17-37)27-39(43(55)48-38)49-58(56,57)30-35-4-2-1-3-5-35;3*3-2(4,5)1(6)7/h1-17,38-39,49H,18-30,44H2,(H,45,54)(H,46,52)(H,47,53)(H,48,55);3*(H,6,7)/t38-,39+;;;/m0.../s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 156 | 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
BindingDB Entry DOI: 10.7270/Q2377D5T |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50157097
(6-[2-(1-Phenyl-3,4-dihydro-isoquinolin-7-yl)-cyclo...)Show SMILES NC(=N)c1ccc2cc(ccc2c1)C1CC1c1ccc2CCN=C(c3ccccc3)c2c1 |t:25| Show InChI InChI=1S/C29H25N3/c30-29(31)24-11-8-20-14-22(10-7-21(20)15-24)25-17-26(25)23-9-6-18-12-13-32-28(27(18)16-23)19-4-2-1-3-5-19/h1-11,14-16,25-26H,12-13,17H2,(H3,30,31) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 165 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50157083
(6-Phenethyl-8-(pyrimidin-2-ylamino)-naphthalene-2-...)Show SMILES NC(=N)c1ccc2cc(CCc3ccccc3)cc(Nc3ncccn3)c2c1 Show InChI InChI=1S/C23H21N5/c24-22(25)19-10-9-18-13-17(8-7-16-5-2-1-3-6-16)14-21(20(18)15-19)28-23-26-11-4-12-27-23/h1-6,9-15H,7-8H2,(H3,24,25)(H,26,27,28) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 167 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50138670
(6-Carbamimidoyl-naphthalene-2-carboxylic acid phen...)Show InChI InChI=1S/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 325 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50157089
(8-Bromo-6-(2-phenyl-cyclopropyl)-naphthalene-2-car...)Show InChI InChI=1S/C20H17BrN2/c21-19-10-15(17-11-16(17)12-4-2-1-3-5-12)8-13-6-7-14(20(22)23)9-18(13)19/h1-10,16-17H,11H2,(H3,22,23) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 334 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50157082
(6-Styryl-naphthalene-2-carboxamidine | CHEMBL18534...)Show InChI InChI=1S/C19H16N2/c20-19(21)18-11-10-16-12-15(8-9-17(16)13-18)7-6-14-4-2-1-3-5-14/h1-13H,(H3,20,21)/b7-6+ | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 346 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50532394
(CHEMBL4553652)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])(NS(=O)(=O)NC4CCCCC4)C(=O)N1)cc3)cc2)C(=O)NCc1ccc(CN)cc1 |r,wU:22.18,wD:49.47,(26.65,-31.51,;27.44,-32.83,;26.69,-34.18,;28.99,-32.8,;30.39,-32.77,;30.03,-34.03,;29.99,-31.53,;26.37,-21.81,;27.16,-23.14,;26.41,-24.48,;28.71,-23.1,;30.11,-23.08,;29.75,-24.34,;29.71,-21.84,;26.77,-26.97,;27.56,-28.29,;26.81,-29.64,;29.11,-28.26,;30.51,-28.23,;30.15,-29.49,;30.11,-26.99,;16.78,-18.49,;16.73,-20.01,;16.69,-21.94,;17.23,-23.78,;18.72,-23.35,;19.83,-24.42,;19.46,-25.92,;21.25,-27.4,;20.49,-28.74,;21.22,-30.1,;18.95,-28.69,;18.14,-30,;16.6,-29.96,;15.8,-31.25,;14.29,-31.2,;13.57,-29.88,;14.37,-28.59,;15.88,-28.62,;12.03,-29.84,;11.3,-28.48,;9.76,-28.44,;8.95,-29.76,;9.02,-27.09,;9.76,-25.62,;9.26,-24.18,;10.24,-23.04,;11.74,-23.32,;12.73,-22.17,;12.77,-20.65,;12.81,-19.14,;11.48,-19.85,;10.11,-20.59,;10.88,-21.92,;9.34,-21.91,;8.78,-19.82,;7.44,-20.59,;6.11,-19.82,;4.78,-20.58,;4.77,-22.13,;6.1,-22.9,;7.45,-22.13,;14.1,-19.93,;14.15,-18.41,;15.4,-20.73,;12.24,-24.74,;11.26,-25.89,;17.97,-26.35,;16.86,-25.28,;18.02,-20.8,;17.97,-22.32,;19.35,-20.09,;20.64,-20.88,;21.98,-20.17,;23.26,-20.97,;24.6,-20.25,;24.65,-18.73,;26,-18,;27.31,-18.81,;23.35,-17.93,;22.02,-18.65,)| Show InChI InChI=1S/C42H57N9O6S.3C2HF3O2/c43-28-32-6-8-33(9-7-32)29-44-41(54)37-26-30-10-14-34(15-11-30)45-39(52)18-20-50-22-24-51(25-23-50)21-19-40(53)46-35-16-12-31(13-17-35)27-38(42(55)47-37)49-58(56,57)48-36-4-2-1-3-5-36;3*3-2(4,5)1(6)7/h6-17,36-38,48-49H,1-5,18-29,43H2,(H,44,54)(H,45,52)(H,46,53)(H,47,55);3*(H,6,7)/t37-,38+;;;/m0.../s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 351 | 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
BindingDB Entry DOI: 10.7270/Q2377D5T |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50532394
(CHEMBL4553652)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])(NS(=O)(=O)NC4CCCCC4)C(=O)N1)cc3)cc2)C(=O)NCc1ccc(CN)cc1 |r,wU:22.18,wD:49.47,(26.65,-31.51,;27.44,-32.83,;26.69,-34.18,;28.99,-32.8,;30.39,-32.77,;30.03,-34.03,;29.99,-31.53,;26.37,-21.81,;27.16,-23.14,;26.41,-24.48,;28.71,-23.1,;30.11,-23.08,;29.75,-24.34,;29.71,-21.84,;26.77,-26.97,;27.56,-28.29,;26.81,-29.64,;29.11,-28.26,;30.51,-28.23,;30.15,-29.49,;30.11,-26.99,;16.78,-18.49,;16.73,-20.01,;16.69,-21.94,;17.23,-23.78,;18.72,-23.35,;19.83,-24.42,;19.46,-25.92,;21.25,-27.4,;20.49,-28.74,;21.22,-30.1,;18.95,-28.69,;18.14,-30,;16.6,-29.96,;15.8,-31.25,;14.29,-31.2,;13.57,-29.88,;14.37,-28.59,;15.88,-28.62,;12.03,-29.84,;11.3,-28.48,;9.76,-28.44,;8.95,-29.76,;9.02,-27.09,;9.76,-25.62,;9.26,-24.18,;10.24,-23.04,;11.74,-23.32,;12.73,-22.17,;12.77,-20.65,;12.81,-19.14,;11.48,-19.85,;10.11,-20.59,;10.88,-21.92,;9.34,-21.91,;8.78,-19.82,;7.44,-20.59,;6.11,-19.82,;4.78,-20.58,;4.77,-22.13,;6.1,-22.9,;7.45,-22.13,;14.1,-19.93,;14.15,-18.41,;15.4,-20.73,;12.24,-24.74,;11.26,-25.89,;17.97,-26.35,;16.86,-25.28,;18.02,-20.8,;17.97,-22.32,;19.35,-20.09,;20.64,-20.88,;21.98,-20.17,;23.26,-20.97,;24.6,-20.25,;24.65,-18.73,;26,-18,;27.31,-18.81,;23.35,-17.93,;22.02,-18.65,)| Show InChI InChI=1S/C42H57N9O6S.3C2HF3O2/c43-28-32-6-8-33(9-7-32)29-44-41(54)37-26-30-10-14-34(15-11-30)45-39(52)18-20-50-22-24-51(25-23-50)21-19-40(53)46-35-16-12-31(13-17-35)27-38(42(55)47-37)49-58(56,57)48-36-4-2-1-3-5-36;3*3-2(4,5)1(6)7/h6-17,36-38,48-49H,1-5,18-29,43H2,(H,44,54)(H,45,52)(H,46,53)(H,47,55);3*(H,6,7)/t37-,38+;;;/m0.../s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 351 | 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
BindingDB Entry DOI: 10.7270/Q2377D5T |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50157092
(6-[2-(1-Cyclohexyl-3,4-dihydro-isoquinolin-7-yl)-c...)Show SMILES NC(=N)c1ccc2cc(ccc2c1)C1CC1c1ccc2CCN=C(C3CCCCC3)c2c1 |t:25| Show InChI InChI=1S/C29H31N3/c30-29(31)24-11-8-20-14-22(10-7-21(20)15-24)25-17-26(25)23-9-6-18-12-13-32-28(27(18)16-23)19-4-2-1-3-5-19/h6-11,14-16,19,25-26H,1-5,12-13,17H2,(H3,30,31) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 428 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Trypsin
(Sus scrofa) | BDBM50157086
(8-Bromo-6-styryl-naphthalene-2-carboxamidine | CHE...)Show InChI InChI=1S/C19H15BrN2/c20-18-11-14(7-6-13-4-2-1-3-5-13)10-15-8-9-16(19(21)22)12-17(15)18/h1-12H,(H3,21,22)/b7-6+ | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity value against trypsin |
Bioorg Med Chem Lett 15: 93-8 (2004)
Article DOI: 10.1016/j.bmcl.2004.10.026
BindingDB Entry DOI: 10.7270/Q2R210W5 |
More data for this
Ligand-Target Pair | |
Search and Browse
