BDBM253990 US9481673, 185

SMILES: CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccccc1

InChI Key: InChIKey=OHIDZTXWEGDQKU-UHFFFAOYSA-N

Data: 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 5 hits for monomerid = 253990   

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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM253990 (US9481673, 185) Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccccc1 |(-5.03,-4.53,;-6.36,-3.76,;-6.36,-2.22,;-7.7,-1.45,;-5.03,-1.45,;-5.03,.09,;-3.7,-2.22,;-2.36,-1.45,;-2.36,.09,;-1.03,.86,;.3,.09,;1.64,.86,;1.64,2.4,;3.1,2.88,;4.01,1.63,;5.54,1.47,;6.17,.06,;7.7,-.1,;5.26,-1.18,;3.73,-1.02,;3.1,.39,;.55,3.49,;.95,4.98,;-.14,6.07,;-1.63,5.67,;-2.03,4.18,;-.94,3.09,;.3,-1.45,;-1.03,-2.22,;1.64,-2.22,;2.97,-2.99,;4.31,-3.76,;4.31,-5.3,;5.64,-6.07,;6.97,-5.3,;6.97,-3.76,;5.64,-2.99,)| Show InChI InChI=1S/C30H26N6O/c1-20-15-18-36-27(19-20)35-28(23-13-16-32-17-14-23)29(36)24-10-12-26(34-30(37)21(2)31-3)33-25(24)11-9-22-7-5-4-6-8-22/h4-8,10,12-19,21,31H,1-3H3,(H,33,34,37)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer ingelheim International GmbH US Patent					Assay Description The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen...				US Patent US9481673 (2016) BindingDB Entry DOI: 10.7270/Q24M93G0
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM253990 (US9481673, 185) Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccccc1 |(-5.03,-4.53,;-6.36,-3.76,;-6.36,-2.22,;-7.7,-1.45,;-5.03,-1.45,;-5.03,.09,;-3.7,-2.22,;-2.36,-1.45,;-2.36,.09,;-1.03,.86,;.3,.09,;1.64,.86,;1.64,2.4,;3.1,2.88,;4.01,1.63,;5.54,1.47,;6.17,.06,;7.7,-.1,;5.26,-1.18,;3.73,-1.02,;3.1,.39,;.55,3.49,;.95,4.98,;-.14,6.07,;-1.63,5.67,;-2.03,4.18,;-.94,3.09,;.3,-1.45,;-1.03,-2.22,;1.64,-2.22,;2.97,-2.99,;4.31,-3.76,;4.31,-5.3,;5.64,-6.07,;6.97,-5.3,;6.97,-3.76,;5.64,-2.99,)| Show InChI InChI=1S/C30H26N6O/c1-20-15-18-36-27(19-20)35-28(23-13-16-32-17-14-23)29(36)24-10-12-26(34-30(37)21(2)31-3)33-25(24)11-9-22-7-5-4-6-8-22/h4-8,10,12-19,21,31H,1-3H3,(H,33,34,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer ingelheim International GmbH US Patent					Assay Description The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen...				US Patent US9481673 (2016) BindingDB Entry DOI: 10.7270/Q24M93G0
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM253990 (US9481673, 185) Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccccc1 |(-5.03,-4.53,;-6.36,-3.76,;-6.36,-2.22,;-7.7,-1.45,;-5.03,-1.45,;-5.03,.09,;-3.7,-2.22,;-2.36,-1.45,;-2.36,.09,;-1.03,.86,;.3,.09,;1.64,.86,;1.64,2.4,;3.1,2.88,;4.01,1.63,;5.54,1.47,;6.17,.06,;7.7,-.1,;5.26,-1.18,;3.73,-1.02,;3.1,.39,;.55,3.49,;.95,4.98,;-.14,6.07,;-1.63,5.67,;-2.03,4.18,;-.94,3.09,;.3,-1.45,;-1.03,-2.22,;1.64,-2.22,;2.97,-2.99,;4.31,-3.76,;4.31,-5.3,;5.64,-6.07,;6.97,-5.3,;6.97,-3.76,;5.64,-2.99,)| Show InChI InChI=1S/C30H26N6O/c1-20-15-18-36-27(19-20)35-28(23-13-16-32-17-14-23)29(36)24-10-12-26(34-30(37)21(2)31-3)33-25(24)11-9-22-7-5-4-6-8-22/h4-8,10,12-19,21,31H,1-3H3,(H,33,34,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer ingelheim International GmbH US Patent					Assay Description The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen...				US Patent US9481673 (2016) BindingDB Entry DOI: 10.7270/Q24M93G0
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM253990 (US9481673, 185) Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccccc1 |(-5.03,-4.53,;-6.36,-3.76,;-6.36,-2.22,;-7.7,-1.45,;-5.03,-1.45,;-5.03,.09,;-3.7,-2.22,;-2.36,-1.45,;-2.36,.09,;-1.03,.86,;.3,.09,;1.64,.86,;1.64,2.4,;3.1,2.88,;4.01,1.63,;5.54,1.47,;6.17,.06,;7.7,-.1,;5.26,-1.18,;3.73,-1.02,;3.1,.39,;.55,3.49,;.95,4.98,;-.14,6.07,;-1.63,5.67,;-2.03,4.18,;-.94,3.09,;.3,-1.45,;-1.03,-2.22,;1.64,-2.22,;2.97,-2.99,;4.31,-3.76,;4.31,-5.3,;5.64,-6.07,;6.97,-5.3,;6.97,-3.76,;5.64,-2.99,)| Show InChI InChI=1S/C30H26N6O/c1-20-15-18-36-27(19-20)35-28(23-13-16-32-17-14-23)29(36)24-10-12-26(34-30(37)21(2)31-3)33-25(24)11-9-22-7-5-4-6-8-22/h4-8,10,12-19,21,31H,1-3H3,(H,33,34,37)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer ingelheim International GmbH US Patent					Assay Description The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen...				US Patent US9481673 (2016) BindingDB Entry DOI: 10.7270/Q24M93G0
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM253990 (US9481673, 185) Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccccc1 |(-5.03,-4.53,;-6.36,-3.76,;-6.36,-2.22,;-7.7,-1.45,;-5.03,-1.45,;-5.03,.09,;-3.7,-2.22,;-2.36,-1.45,;-2.36,.09,;-1.03,.86,;.3,.09,;1.64,.86,;1.64,2.4,;3.1,2.88,;4.01,1.63,;5.54,1.47,;6.17,.06,;7.7,-.1,;5.26,-1.18,;3.73,-1.02,;3.1,.39,;.55,3.49,;.95,4.98,;-.14,6.07,;-1.63,5.67,;-2.03,4.18,;-.94,3.09,;.3,-1.45,;-1.03,-2.22,;1.64,-2.22,;2.97,-2.99,;4.31,-3.76,;4.31,-5.3,;5.64,-6.07,;6.97,-5.3,;6.97,-3.76,;5.64,-2.99,)| Show InChI InChI=1S/C30H26N6O/c1-20-15-18-36-27(19-20)35-28(23-13-16-32-17-14-23)29(36)24-10-12-26(34-30(37)21(2)31-3)33-25(24)11-9-22-7-5-4-6-8-22/h4-8,10,12-19,21,31H,1-3H3,(H,33,34,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer ingelheim International GmbH US Patent					Assay Description The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen...				US Patent US9481673 (2016) BindingDB Entry DOI: 10.7270/Q24M93G0
					More data for this Ligand-Target Pair