BDBM50251208 CHEMBL4088272

SMILES: CCCN1CCC=C(C1)c1cc(no1)-c1ccc(C)cc1

InChI Key: InChIKey=FOQRKFCLRMMKAT-UHFFFAOYSA-N

Data: 12 KI

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 12 hits for monomerid = 50251208   

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
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50251208 (CHEMBL4088272) Show SMILES CCCN1CCC=C(C1)c1cc(no1)-c1ccc(C)cc1 |c:6| Show InChI InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
QBI COVID-19 Research Group (QCRG) Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocin from the Sigma1 receptor				Nature 583: 459-468 (2020) Article DOI: 10.1038/s41586-020-2286-9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma-1 receptor (Cavia porcellus (Guinea pig))	BDBM50251208 (CHEMBL4088272) Show SMILES CCCN1CCC=C(C1)c1cc(no1)-c1ccc(C)cc1 |c:6| Show InChI InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dipartimento di Scienze del Farmaco, Università di Catania , Viale A. Doria 6, 95125 Catania, Italy. Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting method				J Med Chem 61: 372-384 (2018) Article DOI: 10.1021/acs.jmedchem.7b01584 BindingDB Entry DOI: 10.7270/Q2319Z9X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM50251208 (CHEMBL4088272) Show SMILES CCCN1CCC=C(C1)c1cc(no1)-c1ccc(C)cc1 |c:6| Show InChI InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
QBI COVID-19 Research Group (QCRG) Curated by ChEMBL					Assay Description Displacement of [3H]-DTG from the Sigma2 receptor				Nature 583: 459-468 (2020) Article DOI: 10.1038/s41586-020-2286-9
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor (Homo sapiens)	BDBM50251208 (CHEMBL4088272) Show SMILES CCCN1CCC=C(C1)c1cc(no1)-c1ccc(C)cc1 |c:6| Show InChI InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3	PDB MMDB B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	8.32E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
QBI COVID-19 Research Group (QCRG) Curated by ChEMBL					Assay Description Activity of compound against Alpha-2A (ADRA2A) adrenergic receptor by displacement of [3H]-rauwolscine				Nature 583: 459-468 (2020) Article DOI: 10.1038/s41586-020-2286-9
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50251208 (CHEMBL4088272) Show SMILES CCCN1CCC=C(C1)c1cc(no1)-c1ccc(C)cc1 |c:6| Show InChI InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
QBI COVID-19 Research Group (QCRG) Curated by ChEMBL					Assay Description hERG binding assays: Displacement of [3H]-Dofetilide (5 nM final) from hERG membranes obtained from HEK293 cells				Nature 583: 459-468 (2020) Article DOI: 10.1038/s41586-020-2286-9
					More data for this Ligand-Target Pair
Adrenergic receptor (Homo sapiens (Human))	BDBM50251208 (CHEMBL4088272) Show SMILES CCCN1CCC=C(C1)c1cc(no1)-c1ccc(C)cc1 |c:6| Show InChI InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
QBI COVID-19 Research Group (QCRG) Curated by ChEMBL					Assay Description Activity of compound against Alpha 2C (ADRA2C) adrenergic receptor by displacement of [3H]-rauwolscine				Nature 583: 459-468 (2020) Article DOI: 10.1038/s41586-020-2286-9
					More data for this Ligand-Target Pair
Adrenergic receptor (Homo sapiens (Human))	BDBM50251208 (CHEMBL4088272) Show SMILES CCCN1CCC=C(C1)c1cc(no1)-c1ccc(C)cc1 |c:6| Show InChI InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	2.04E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
QBI COVID-19 Research Group (QCRG) Curated by ChEMBL					Assay Description Activity of compound against Alpha 2B (ADRA2B) adrenergic receptor by displacement of [3H]-rauwolscine				Nature 583: 459-468 (2020) Article DOI: 10.1038/s41586-020-2286-9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50251208 (CHEMBL4088272) Show SMILES CCCN1CCC=C(C1)c1cc(no1)-c1ccc(C)cc1 |c:6| Show InChI InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
QBI COVID-19 Research Group (QCRG) Curated by ChEMBL					Assay Description Activity of compound against Muscarinic acetylcholine receptor M3 (CHRM3) by displacement of 3H-QNB				Nature 583: 459-468 (2020) Article DOI: 10.1038/s41586-020-2286-9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5 (Homo sapiens (Human))	BDBM50251208 (CHEMBL4088272) Show SMILES CCCN1CCC=C(C1)c1cc(no1)-c1ccc(C)cc1 |c:6| Show InChI InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
QBI COVID-19 Research Group (QCRG) Curated by ChEMBL					Assay Description Activity of compound against Muscarinic acetylcholine receptor M2 (CHRM2) by displacement of 3H-QNB				Nature 583: 459-468 (2020) Article DOI: 10.1038/s41586-020-2286-9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4 (Homo sapiens (Human))	BDBM50251208 (CHEMBL4088272) Show SMILES CCCN1CCC=C(C1)c1cc(no1)-c1ccc(C)cc1 |c:6| Show InChI InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	2.45E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
QBI COVID-19 Research Group (QCRG) Curated by ChEMBL					Assay Description Activity of compound against Muscarinic acetylcholine receptor M4 (CHRM4) by displacement of 3H-QNB				Nature 583: 459-468 (2020) Article DOI: 10.1038/s41586-020-2286-9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M5 (Homo sapiens (Human))	BDBM50251208 (CHEMBL4088272) Show SMILES CCCN1CCC=C(C1)c1cc(no1)-c1ccc(C)cc1 |c:6| Show InChI InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	2.82E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
QBI COVID-19 Research Group (QCRG) Curated by ChEMBL					Assay Description Activity of compound against Muscarinic acetylcholine receptor M5 (CHRM5) by displacement of 3H-QNB				Nature 583: 459-468 (2020) Article DOI: 10.1038/s41586-020-2286-9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50251208 (CHEMBL4088272) Show SMILES CCCN1CCC=C(C1)c1cc(no1)-c1ccc(C)cc1 |c:6| Show InChI InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3	UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	<3.16E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
QBI COVID-19 Research Group (QCRG) Curated by ChEMBL					Assay Description Activity of compound against Muscarinic acetylcholine receptor M1 (CHRM1) by displacement of 3H-QNB				Nature 583: 459-468 (2020) Article DOI: 10.1038/s41586-020-2286-9
					More data for this Ligand-Target Pair