BDBM50096772 CHEMBL123745::Cyanoguanidine derivative

SMILES: CCCCCCCCc1csc(n1)N1CCc2cc(NC(Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)=NC#N)ccc12

InChI Key: InChIKey=QFCITAMWSYJESW-UMSFTDKQSA-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 = 50096772   

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))	BDBM50096772 (CHEMBL123745 | Cyanoguanidine derivative) Show SMILES CCCCCCCCc1csc(n1)N1CCc2cc(NC(Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)=NC#N)ccc12 |w:40.43| Show InChI InChI=1S/C36H44N8OS/c1-2-3-4-5-6-7-10-32-25-46-36(43-32)44-21-18-28-22-31(15-16-33(28)44)42-35(40-26-37)41-30-13-11-27(12-14-30)17-20-39-24-34(45)29-9-8-19-38-23-29/h8-9,11-16,19,22-23,25,34,39,45H,2-7,10,17-18,20-21,24H2,1H3,(H2,40,41,42)/t34-/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	50	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))	BDBM50096772 (CHEMBL123745 | Cyanoguanidine derivative) Show SMILES CCCCCCCCc1csc(n1)N1CCc2cc(NC(Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)=NC#N)ccc12 |w:40.43| Show InChI InChI=1S/C36H44N8OS/c1-2-3-4-5-6-7-10-32-25-46-36(43-32)44-21-18-28-22-31(15-16-33(28)44)42-35(40-26-37)41-30-13-11-27(12-14-30)17-20-39-24-34(45)29-9-8-19-38-23-29/h8-9,11-16,19,22-23,25,34,39,45H,2-7,10,17-18,20-21,24H2,1H3,(H2,40,41,42)/t34-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	16	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))	BDBM50096772 (CHEMBL123745 | Cyanoguanidine derivative) Show SMILES CCCCCCCCc1csc(n1)N1CCc2cc(NC(Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)=NC#N)ccc12 |w:40.43| Show InChI InChI=1S/C36H44N8OS/c1-2-3-4-5-6-7-10-32-25-46-36(43-32)44-21-18-28-22-31(15-16-33(28)44)42-35(40-26-37)41-30-13-11-27(12-14-30)17-20-39-24-34(45)29-9-8-19-38-23-29/h8-9,11-16,19,22-23,25,34,39,45H,2-7,10,17-18,20-21,24H2,1H3,(H2,40,41,42)/t34-/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	11	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