BDBM50096782 CHEMBL439794::Cyanoguanidine derivative

SMILES: O[C@@H](CNCCc1ccc(NC(Nc2cccc3ccccc23)=NC#N)cc1)c1cccnc1

InChI Key: InChIKey=ZATHFADCCIHSFX-SANMLTNESA-N

Data: 2 IC50  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 3 hits for monomerid = 50096782   

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
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50096782 (CHEMBL439794 | Cyanoguanidine derivative) Show SMILES O[C@@H](CNCCc1ccc(NC(Nc2cccc3ccccc23)=NC#N)cc1)c1cccnc1 |w:23.25| Show InChI InChI=1S/C27H26N6O/c28-19-31-27(33-25-9-3-6-21-5-1-2-8-24(21)25)32-23-12-10-20(11-13-23)14-16-30-18-26(34)22-7-4-15-29-17-22/h1-13,15,17,26,30,34H,14,16,18H2,(H2,31,32,33)/t26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	570	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to the human beta-2 adrenergic receptor assayed using [125I]-iodocyanopindolol as radioligand in CHO cells				Bioorg Med Chem Lett 11: 379-82 (2001) BindingDB Entry DOI: 10.7270/Q2CR5SNJ
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50096782 (CHEMBL439794 | Cyanoguanidine derivative) Show SMILES O[C@@H](CNCCc1ccc(NC(Nc2cccc3ccccc23)=NC#N)cc1)c1cccnc1 |w:23.25| Show InChI InChI=1S/C27H26N6O/c28-19-31-27(33-25-9-3-6-21-5-1-2-8-24(21)25)32-23-12-10-20(11-13-23)14-16-30-18-26(34)22-7-4-15-29-17-22/h1-13,15,17,26,30,34H,14,16,18H2,(H2,31,32,33)/t26-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity for human Beta-1 adrenergic receptor using [125I]-iodocyanopindolol as radioligand in CHO cells				Bioorg Med Chem Lett 11: 379-82 (2001) BindingDB Entry DOI: 10.7270/Q2CR5SNJ
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM50096782 (CHEMBL439794 | Cyanoguanidine derivative) Show SMILES O[C@@H](CNCCc1ccc(NC(Nc2cccc3ccccc23)=NC#N)cc1)c1cccnc1 |w:23.25| Show InChI InChI=1S/C27H26N6O/c28-19-31-27(33-25-9-3-6-21-5-1-2-8-24(21)25)32-23-12-10-20(11-13-23)14-16-30-18-26(34)22-7-4-15-29-17-22/h1-13,15,17,26,30,34H,14,16,18H2,(H2,31,32,33)/t26-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	42	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro efficacy at human beta-3 adrenergic receptor.				Bioorg Med Chem Lett 11: 379-82 (2001) BindingDB Entry DOI: 10.7270/Q2CR5SNJ
					More data for this Ligand-Target Pair