Found 21 hits for monomerid = 50425649 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)) | 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
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.680 | 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 protease domain using Tos-Gly-Pro-Lys-pNA as substrate 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-1
(Homo sapiens (Human)) | 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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 44 | 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 trypsin |
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) | 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 | |
Plasma kallikrein
(Homo sapiens (Human)) | 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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 320 | 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 H-D-Pro-Phe-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 | |
Coagulation factor XI
(Homo sapiens (Human)) | 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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.70E+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 FXIa |
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 | |
Urokinase-type plasminogen activator
(Homo sapiens (Human)) | 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
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8.90E+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 uPA |
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 | |
Coagulation factor X
(Homo sapiens (Human)) | 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
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+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 factor Xa using CH3OCO-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 | |
Prothrombin
(Homo sapiens (Human)) | 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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.39E+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 thrombin 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 | |
Vitamin K-dependent protein C
(Homo sapiens (Human)) | 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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >2.50E+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 H-D-Lys(Cbz)-Pro-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 | |
Coagulation Factor VIII
(Homo sapiens (Human)) | 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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >3.00E+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 FVIIa |
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 | |
Complement C1r subcomponent
(Homo sapiens (Human)) | 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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >5.00E+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 C1r |
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 | |
Kallikrein-1 (KLK1)
(Homo sapiens (Human)) | 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
UniProtKB/SwissProt
UniProtKB/TrEMBL
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >5.00E+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 urinary kallikrein (unknown origin) |
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 | |
Complement C1s
(Homo sapiens (Human)) | 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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+5 | 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 C1s |
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 | |
Coagulation factor IX
(Homo sapiens (Human)) | 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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+5 | 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 FIXa |
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 | |
Tissue-type plasminogen activator
(Homo sapiens (Human)) | 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
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+5 | 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 tPA |
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 | |
Factor XIIa
(Homo sapiens (Human)) | 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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+5 | 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 FXIIa |
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 | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | 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
UniProtKB/SwissProt
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2D6 expressed in Trichoplusia ni BTI-TN-5B1-4 cells preincubated for 15 mins measured after 45 mins by spectrofluo... |
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 | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | 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
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C9 expressed in Trichoplusia ni BTI-TN-5B1-4 cells preincubated for 15 mins measured after 45 mins by spectrofluo... |
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 | |
Cytochrome P450 1A
(Homo sapiens (Human)) | 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
Reactome pathway
KEGG
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP1A2 expressed in Trichoplusia ni BTI-TN-5B1-4 cells preincubated for 15 mins measured after 30 mins by spectrofluo... |
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 | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | 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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C19 expressed in Trichoplusia ni BTI-TN-5B1-4 cells preincubated for 15 mins measured after 45 mins by spectroflu... |
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 | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | 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
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP3A4 expressed in Trichoplusia ni BTI-TN-5B1-4 cells preincubated for 15 mins measured after 30 mins by spectrofluo... |
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 | |
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