BDBM147134 US8957077, J-5

SMILES: Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccnn23)cn1

InChI Key: InChIKey=YLPZTDCVMOWRPZ-CVEARBPZSA-N

Data: 2 KI  1 IC50  1 EC50

PDB links: 1 PDB ID matches this monomer.

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 4 hits for monomerid = 147134   

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
3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM147134 (US8957077, J-5) Show SMILES Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccnn23)cn1 |r| Show InChI InChI=1S/C20H21N7O/c1-26-12-14(11-24-26)10-22-19-9-20(25-18-5-7-23-27(18)19)28-13-15-8-16(15)17-4-2-3-6-21-17/h2-7,9,11-12,15-16,22H,8,10,13H2,1H3/t15-,16+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PDE10A (unknown origin) by IMAP assay				Bioorg Med Chem Lett 26: 126-32 (2016) Article DOI: 10.1016/j.bmcl.2015.11.013 BindingDB Entry DOI: 10.7270/Q2NP27FW
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM147134 (US8957077, J-5) Show SMILES Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccnn23)cn1 |r| Show InChI InChI=1S/C20H21N7O/c1-26-12-14(11-24-26)10-22-19-9-20(25-18-5-7-23-27(18)19)28-13-15-8-16(15)17-4-2-3-6-21-17/h2-7,9,11-12,15-16,22H,8,10,13H2,1H3/t15-,16+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB US Patent	0.320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...				US Patent US8957077 (2015) BindingDB Entry DOI: 10.7270/Q29G5KHW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM147134 (US8957077, J-5) Show SMILES Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccnn23)cn1 |r| Show InChI InChI=1S/C20H21N7O/c1-26-12-14(11-24-26)10-22-19-9-20(25-18-5-7-23-27(18)19)28-13-15-8-16(15)17-4-2-3-6-21-17/h2-7,9,11-12,15-16,22H,8,10,13H2,1H3/t15-,16+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem Lett 26: 126-32 (2016) Article DOI: 10.1016/j.bmcl.2015.11.013 BindingDB Entry DOI: 10.7270/Q2NP27FW
					More data for this Ligand-Target Pair
Pregnane X receptor (Homo sapiens (Human))	BDBM147134 (US8957077, J-5) Show SMILES Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccnn23)cn1 |r| Show InChI InChI=1S/C20H21N7O/c1-26-12-14(11-24-26)10-22-19-9-20(25-18-5-7-23-27(18)19)28-13-15-8-16(15)17-4-2-3-6-21-17/h2-7,9,11-12,15-16,22H,8,10,13H2,1H3/t15-,16+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Activation of PXR (unknown origin)				Bioorg Med Chem Lett 26: 126-32 (2016) Article DOI: 10.1016/j.bmcl.2015.11.013 BindingDB Entry DOI: 10.7270/Q2NP27FW
					More data for this Ligand-Target Pair