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BDBM50125972 CHEMBL3627894

SMILES: COc1cc2nc([nH]c2cc1Cl)[C@@H](CNC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(C)n1)c1cccc(F)c1

InChI Key: InChIKey=TYWWABBJXVGGPH-KRWDZBQOSA-N

Data: 2 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 7 hits for monomerid = 50125972   
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
Coagulation factor IX


(Homo sapiens (Human))		BDBM50125972
PNG
(CHEMBL3627894)
Show SMILES COc1cc2nc([nH]c2cc1Cl)[C@@H](CNC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(C)n1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C26H20Cl3FN6O2/c1-13-32-12-36(35-13)16-7-19(28)24(20(29)8-16)26(37)31-11-17(14-4-3-5-15(30)6-14)25-33-21-9-18(27)23(38-2)10-22(21)34-25/h3-10,12,17H,11H2,1-2H3,(H,31,37)(H,33,34)/t17-/m0/s1
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 2.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate

Bioorg Med Chem Lett 25: 4945-9 (2015)


BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125972
PNG
(CHEMBL3627894)
Show SMILES COc1cc2nc([nH]c2cc1Cl)[C@@H](CNC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(C)n1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C26H20Cl3FN6O2/c1-13-32-12-36(35-13)16-7-19(28)24(20(29)8-16)26(37)31-11-17(14-4-3-5-15(30)6-14)25-33-21-9-18(27)23(38-2)10-22(21)34-25/h3-10,12,17H,11H2,1-2H3,(H,31,37)(H,33,34)/t17-/m0/s1
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 1.93E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate

Bioorg Med Chem Lett 25: 4945-9 (2015)


BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50125972
PNG
(CHEMBL3627894)
Show SMILES COc1cc2nc([nH]c2cc1Cl)[C@@H](CNC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(C)n1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C26H20Cl3FN6O2/c1-13-32-12-36(35-13)16-7-19(28)24(20(29)8-16)26(37)31-11-17(14-4-3-5-15(30)6-14)25-33-21-9-18(27)23(38-2)10-22(21)34-25/h3-10,12,17H,11H2,1-2H3,(H,31,37)(H,33,34)/t17-/m0/s1
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n/an/a 1.09E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 25: 4945-9 (2015)


BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50125972
PNG
(CHEMBL3627894)
Show SMILES COc1cc2nc([nH]c2cc1Cl)[C@@H](CNC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(C)n1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C26H20Cl3FN6O2/c1-13-32-12-36(35-13)16-7-19(28)24(20(29)8-16)26(37)31-11-17(14-4-3-5-15(30)6-14)25-33-21-9-18(27)23(38-2)10-22(21)34-25/h3-10,12,17H,11H2,1-2H3,(H,31,37)(H,33,34)/t17-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 25: 4945-9 (2015)


BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50125972
PNG
(CHEMBL3627894)
Show SMILES COc1cc2nc([nH]c2cc1Cl)[C@@H](CNC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(C)n1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C26H20Cl3FN6O2/c1-13-32-12-36(35-13)16-7-19(28)24(20(29)8-16)26(37)31-11-17(14-4-3-5-15(30)6-14)25-33-21-9-18(27)23(38-2)10-22(21)34-25/h3-10,12,17H,11H2,1-2H3,(H,31,37)(H,33,34)/t17-/m0/s1
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n/an/a 3.33E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 25: 4945-9 (2015)


BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50125972
PNG
(CHEMBL3627894)
Show SMILES COc1cc2nc([nH]c2cc1Cl)[C@@H](CNC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(C)n1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C26H20Cl3FN6O2/c1-13-32-12-36(35-13)16-7-19(28)24(20(29)8-16)26(37)31-11-17(14-4-3-5-15(30)6-14)25-33-21-9-18(27)23(38-2)10-22(21)34-25/h3-10,12,17H,11H2,1-2H3,(H,31,37)(H,33,34)/t17-/m0/s1
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n/an/a 456n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)

Bioorg Med Chem Lett 25: 4945-9 (2015)


BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50125972
PNG
(CHEMBL3627894)
Show SMILES COc1cc2nc([nH]c2cc1Cl)[C@@H](CNC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(C)n1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C26H20Cl3FN6O2/c1-13-32-12-36(35-13)16-7-19(28)24(20(29)8-16)26(37)31-11-17(14-4-3-5-15(30)6-14)25-33-21-9-18(27)23(38-2)10-22(21)34-25/h3-10,12,17H,11H2,1-2H3,(H,31,37)(H,33,34)/t17-/m0/s1
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n/an/a 9.09E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

Bioorg Med Chem Lett 25: 4945-9 (2015)


BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair