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BDBM50425649 CHEMBL2315239

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

InChI Key: InChIKey=KODRHCNJBWRWGP-BBFHYMBLNA-N

Data: 16 KI  5 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 50425649   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Plasminogen


(Homo sapiens (Human))
BDBM50425649
PNG
(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
Show InChI InChI=1/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+/s2
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0.680n/an/an/an/an/an/an/an/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
PNG
(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
Show InChI InChI=1/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+/s2
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44n/an/an/an/an/an/an/an/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
PNG
(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
Show InChI InChI=1/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+/s2
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63n/an/an/an/an/an/an/an/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
PNG
(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
Show InChI InChI=1/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+/s2
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320n/an/an/an/an/an/an/an/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
PNG
(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
Show InChI InChI=1/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+/s2
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4.70E+3n/an/an/an/an/an/an/an/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
PNG
(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
Show InChI InChI=1/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+/s2
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8.90E+3n/an/an/an/an/an/an/an/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
PNG
(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
Show InChI InChI=1/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+/s2
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>1.00E+4n/an/an/an/an/an/an/an/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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50425649
PNG
(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
Show InChI InChI=1/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+/s2
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1.39E+4n/an/an/an/an/an/an/an/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
PNG
(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
Show InChI InChI=1/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+/s2
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>2.50E+4n/an/an/an/an/an/an/an/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
PNG
(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
Show InChI InChI=1/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+/s2
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>3.00E+4n/an/an/an/an/an/an/an/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
PNG
(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
Show InChI InChI=1/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+/s2
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>5.00E+4n/an/an/an/an/an/an/an/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
PNG
(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
Show InChI InChI=1/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+/s2
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>5.00E+4n/an/an/an/an/an/an/an/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
PNG
(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
Show InChI InChI=1/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+/s2
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>1.00E+5n/an/an/an/an/an/an/an/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
PNG
(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
Show InChI InChI=1/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+/s2
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>1.00E+5n/an/an/an/an/an/an/an/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
PNG
(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
Show InChI InChI=1/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+/s2
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>1.00E+5n/an/an/an/an/an/an/an/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
PNG
(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
Show InChI InChI=1/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+/s2
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>1.00E+5n/an/an/an/an/an/an/an/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 (2D6)


(Homo sapiens (Human))
BDBM50425649
PNG
(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
Show InChI InChI=1/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+/s2
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n/an/a>4.00E+4n/an/an/an/an/an/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
PNG
(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
Show InChI InChI=1/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+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/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
PNG
(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
Show InChI InChI=1/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+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/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
PNG
(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
Show InChI InChI=1/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+/s2
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n/an/a>1.00E+4n/an/an/an/an/an/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 3A


(Homo sapiens (Human))
BDBM50425649
PNG
(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
Show InChI InChI=1/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+/s2
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n/an/a>2.20E+4n/an/an/an/an/an/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