BDBM50259713 CHEMBL4095303

SMILES: [H][C@]1(CCCN1C)[C@]1([H])COc2ncccc2O1

InChI Key: InChIKey=ZRQYLGIDTXZHEU-ONGXEEELSA-N

Data: 1 KI  1 EC50

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 8 hits for monomerid = 50259713   

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
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM50259713 (CHEMBL4095303) Show SMILES [H][C@]1(CCCN1C)[C@]1([H])COc2ncccc2O1 |r| Show InChI InChI=1S/C12H16N2O2/c1-14-7-3-4-9(14)11-8-15-12-10(16-11)5-2-6-13-12/h2,5-6,9,11H,3-4,7-8H2,1H3/t9-,11-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		114	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit (Rattus norvegicus (Rat))	BDBM50259713 (CHEMBL4095303) Show SMILES [H][C@]1(CCCN1C)[C@]1([H])COc2ncccc2O1 |r| Show InChI InChI=1S/C12H16N2O2/c1-14-7-3-4-9(14)11-8-15-12-10(16-11)5-2-6-13-12/h2,5-6,9,11H,3-4,7-8H2,1H3/t9-,11-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor; alpha3/beta4 (Homo sapiens (Human))	BDBM50259713 (CHEMBL4095303) Show SMILES [H][C@]1(CCCN1C)[C@]1([H])COc2ncccc2O1 |r| Show InChI InChI=1S/C12H16N2O2/c1-14-7-3-4-9(14)11-8-15-12-10(16-11)5-2-6-13-12/h2,5-6,9,11H,3-4,7-8H2,1H3/t9-,11-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.62E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition aft...				Eur J Med Chem 125: 1132-1144 (2017) Article DOI: 10.1016/j.ejmech.2016.10.048 BindingDB Entry DOI: 10.7270/Q2PZ5C8H
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor; alpha3/beta4 (Homo sapiens (Human))	BDBM50259713 (CHEMBL4095303) Show SMILES [H][C@]1(CCCN1C)[C@]1([H])COc2ncccc2O1 |r| Show InChI InChI=1S/C12H16N2O2/c1-14-7-3-4-9(14)11-8-15-12-10(16-11)5-2-6-13-12/h2,5-6,9,11H,3-4,7-8H2,1H3/t9-,11-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		1.62E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor (Rattus norvegicus (Rat))	BDBM50259713 (CHEMBL4095303) Show SMILES [H][C@]1(CCCN1C)[C@]1([H])COc2ncccc2O1 |r| Show InChI InChI=1S/C12H16N2O2/c1-14-7-3-4-9(14)11-8-15-12-10(16-11)5-2-6-13-12/h2,5-6,9,11H,3-4,7-8H2,1H3/t9-,11-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		8.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM50259713 (CHEMBL4095303) Show SMILES [H][C@]1(CCCN1C)[C@]1([H])COc2ncccc2O1 |r| Show InChI InChI=1S/C12H16N2O2/c1-14-7-3-4-9(14)11-8-15-12-10(16-11)5-2-6-13-12/h2,5-6,9,11H,3-4,7-8H2,1H3/t9-,11-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM50259713 (CHEMBL4095303) Show SMILES [H][C@]1(CCCN1C)[C@]1([H])COc2ncccc2O1 |r| Show InChI InChI=1S/C12H16N2O2/c1-14-7-3-4-9(14)11-8-15-12-10(16-11)5-2-6-13-12/h2,5-6,9,11H,3-4,7-8H2,1H3/t9-,11-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	n/a	n/a	1.01E+4	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM50259713 (CHEMBL4095303) Show SMILES [H][C@]1(CCCN1C)[C@]1([H])COc2ncccc2O1 |r| Show InChI InChI=1S/C12H16N2O2/c1-14-7-3-4-9(14)11-8-15-12-10(16-11)5-2-6-13-12/h2,5-6,9,11H,3-4,7-8H2,1H3/t9-,11-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.01E+4	n/a	n/a	n/a	n/a
Universit£ degli Studi di Milano Curated by ChEMBL					Assay Description Partial agonist activity at human alpha4beta2 nAChR expressed in GH4CL cells by whole-cell patch clamp method				Eur J Med Chem 125: 1132-1144 (2017) Article DOI: 10.1016/j.ejmech.2016.10.048 BindingDB Entry DOI: 10.7270/Q2PZ5C8H
					More data for this Ligand-Target Pair