BDBM50414283 CHEMBL562308

SMILES: OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1

InChI Key: InChIKey=FQMZXMVHHKXGTM-UHFFFAOYSA-N

Data: 5 IC50

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 5 hits for monomerid = 50414283   

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
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414283 (CHEMBL562308) Show SMILES OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1 |TLB:17:16:19.18.23:21,23:18:25:22.21.24,23:22:25:19.18.17,15:16:19.18.23:21,THB:17:18:21:25.16.24,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21| Show InChI InChI=1S/C25H34N4O2/c30-9-8-26-6-7-27-23-5-4-20-21(28-23)2-1-3-22(20)29-24(31)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h1-5,17-19,26,30H,6-16H2,(H,27,28)(H,29,31)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake				J Med Chem 52: 3123-41 (2009) Article DOI: 10.1021/jm801528x BindingDB Entry DOI: 10.7270/Q2251KDR
					More data for this Ligand-Target Pair				3D Structure (crystal)
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414283 (CHEMBL562308) Show SMILES OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1 |TLB:17:16:19.18.23:21,23:18:25:22.21.24,23:22:25:19.18.17,15:16:19.18.23:21,THB:17:18:21:25.16.24,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21| Show InChI InChI=1S/C25H34N4O2/c30-9-8-26-6-7-27-23-5-4-20-21(28-23)2-1-3-22(20)29-24(31)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h1-5,17-19,26,30H,6-16H2,(H,27,28)(H,29,31)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
University of East Anglia Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R transfected in HEK293 cells				J Nat Prod 82: 2559-2567 (2019) Article DOI: 10.1021/acs.jnatprod.9b00410
					More data for this Ligand-Target Pair				3D Structure (crystal)
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414283 (CHEMBL562308) Show SMILES OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1 |TLB:17:16:19.18.23:21,23:18:25:22.21.24,23:22:25:19.18.17,15:16:19.18.23:21,THB:17:18:21:25.16.24,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21| Show InChI InChI=1S/C25H34N4O2/c30-9-8-26-6-7-27-23-5-4-20-21(28-23)2-1-3-22(20)29-24(31)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h1-5,17-19,26,30H,6-16H2,(H,27,28)(H,29,31)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
University of East Anglia Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R transfected in HEK293 cells				J Nat Prod 82: 2559-2567 (2019) Article DOI: 10.1021/acs.jnatprod.9b00410
					More data for this Ligand-Target Pair				3D Structure (crystal)
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414283 (CHEMBL562308) Show SMILES OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1 |TLB:17:16:19.18.23:21,23:18:25:22.21.24,23:22:25:19.18.17,15:16:19.18.23:21,THB:17:18:21:25.16.24,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21| Show InChI InChI=1S/C25H34N4O2/c30-9-8-26-6-7-27-23-5-4-20-21(28-23)2-1-3-22(20)29-24(31)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h1-5,17-19,26,30H,6-16H2,(H,27,28)(H,29,31)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	9.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of East Anglia Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R transfected in HEK293 cells assessed as inhibition of ATP-mediated calcium influx measured after 10 mins by YOPRO-...				J Nat Prod 82: 2559-2567 (2019) Article DOI: 10.1021/acs.jnatprod.9b00410
					More data for this Ligand-Target Pair				3D Structure (crystal)
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50414283 (CHEMBL562308) Show SMILES OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1 |TLB:17:16:19.18.23:21,23:18:25:22.21.24,23:22:25:19.18.17,15:16:19.18.23:21,THB:17:18:21:25.16.24,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21| Show InChI InChI=1S/C25H34N4O2/c30-9-8-26-6-7-27-23-5-4-20-21(28-23)2-1-3-22(20)29-24(31)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h1-5,17-19,26,30H,6-16H2,(H,27,28)(H,29,31)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	9.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of East Anglia Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R transfected in HEK293 cells assessed as inhibition of ATP-mediated calcium influx measured after 10 mins by YOPRO-...				J Nat Prod 82: 2559-2567 (2019) Article DOI: 10.1021/acs.jnatprod.9b00410
					More data for this Ligand-Target Pair				3D Structure (crystal)