BDBM50226718 CHEMBL156628

SMILES: CC(C)(NCC(O)COc1cccc2[nH]ccc12)C1CCC(C)(CC1)NC(=O)CBr

InChI Key: InChIKey=XSAGAZCYTLNCEN-UHFFFAOYSA-N

Data: 2 KI  2 Kd

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 4 hits for monomerid = 50226718   

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
Adrenergic receptor beta (Rattus norvegicus (Rat))	BDBM50226718 (CHEMBL156628) Show SMILES CC(C)(NCC(O)COc1cccc2[nH]ccc12)C1CCC(C)(CC1)NC(=O)CBr |(-2.37,-8.18,;-2.35,-6.59,;-1.58,-5.2,;-3.94,-6.59,;-5.26,-5.83,;-6.58,-6.59,;-7.91,-5.83,;-6.57,-8.12,;-7.9,-8.88,;-7.9,-10.42,;-9.2,-11.18,;-9.2,-12.71,;-7.9,-13.47,;-6.57,-12.71,;-5.23,-13.46,;-3.89,-12.68,;-3.9,-11.16,;-6.57,-11.18,;-.76,-6.59,;.44,-6.16,;2.19,-6.79,;2.99,-5.43,;4.58,-5.43,;1.69,-5.86,;.01,-5.2,;3.41,-3.88,;4.94,-3.48,;6.05,-4.61,;5.36,-1.96,;6.89,-1.55,)| Show InChI InChI=1S/C23H34BrN3O3/c1-22(2,16-7-10-23(3,11-8-16)27-21(29)13-24)26-14-17(28)15-30-20-6-4-5-19-18(20)9-12-25-19/h4-6,9,12,16-17,25-26,28H,7-8,10-11,13-15H2,1-3H3,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)				J Med Chem 30: 612-5 (1987) BindingDB Entry DOI: 10.7270/Q2ZS2ZRF
					More data for this Ligand-Target Pair
Adrenergic receptor beta (Rattus norvegicus (Rat))	BDBM50226718 (CHEMBL156628) Show SMILES CC(C)(NCC(O)COc1cccc2[nH]ccc12)C1CCC(C)(CC1)NC(=O)CBr |(-2.37,-8.18,;-2.35,-6.59,;-1.58,-5.2,;-3.94,-6.59,;-5.26,-5.83,;-6.58,-6.59,;-7.91,-5.83,;-6.57,-8.12,;-7.9,-8.88,;-7.9,-10.42,;-9.2,-11.18,;-9.2,-12.71,;-7.9,-13.47,;-6.57,-12.71,;-5.23,-13.46,;-3.89,-12.68,;-3.9,-11.16,;-6.57,-11.18,;-.76,-6.59,;.44,-6.16,;2.19,-6.79,;2.99,-5.43,;4.58,-5.43,;1.69,-5.86,;.01,-5.2,;3.41,-3.88,;4.94,-3.48,;6.05,-4.61,;5.36,-1.96,;6.89,-1.55,)| Show InChI InChI=1S/C23H34BrN3O3/c1-22(2,16-7-10-23(3,11-8-16)27-21(29)13-24)26-14-17(28)15-30-20-6-4-5-19-18(20)9-12-25-19/h4-6,9,12,16-17,25-26,28H,7-8,10-11,13-15H2,1-3H3,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)				J Med Chem 30: 612-5 (1987) BindingDB Entry DOI: 10.7270/Q2ZS2ZRF
					More data for this Ligand-Target Pair
Adrenergic receptor beta (Rattus norvegicus (Rat))	BDBM50226718 (CHEMBL156628) Show SMILES CC(C)(NCC(O)COc1cccc2[nH]ccc12)C1CCC(C)(CC1)NC(=O)CBr |(-2.37,-8.18,;-2.35,-6.59,;-1.58,-5.2,;-3.94,-6.59,;-5.26,-5.83,;-6.58,-6.59,;-7.91,-5.83,;-6.57,-8.12,;-7.9,-8.88,;-7.9,-10.42,;-9.2,-11.18,;-9.2,-12.71,;-7.9,-13.47,;-6.57,-12.71,;-5.23,-13.46,;-3.89,-12.68,;-3.9,-11.16,;-6.57,-11.18,;-.76,-6.59,;.44,-6.16,;2.19,-6.79,;2.99,-5.43,;4.58,-5.43,;1.69,-5.86,;.01,-5.2,;3.41,-3.88,;4.94,-3.48,;6.05,-4.61,;5.36,-1.96,;6.89,-1.55,)| Show InChI InChI=1S/C23H34BrN3O3/c1-22(2,16-7-10-23(3,11-8-16)27-21(29)13-24)26-14-17(28)15-30-20-6-4-5-19-18(20)9-12-25-19/h4-6,9,12,16-17,25-26,28H,7-8,10-11,13-15H2,1-3H3,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)				J Med Chem 30: 612-5 (1987) BindingDB Entry DOI: 10.7270/Q2ZS2ZRF
					More data for this Ligand-Target Pair
Adrenergic receptor beta (Rattus norvegicus (Rat))	BDBM50226718 (CHEMBL156628) Show SMILES CC(C)(NCC(O)COc1cccc2[nH]ccc12)C1CCC(C)(CC1)NC(=O)CBr |(-2.37,-8.18,;-2.35,-6.59,;-1.58,-5.2,;-3.94,-6.59,;-5.26,-5.83,;-6.58,-6.59,;-7.91,-5.83,;-6.57,-8.12,;-7.9,-8.88,;-7.9,-10.42,;-9.2,-11.18,;-9.2,-12.71,;-7.9,-13.47,;-6.57,-12.71,;-5.23,-13.46,;-3.89,-12.68,;-3.9,-11.16,;-6.57,-11.18,;-.76,-6.59,;.44,-6.16,;2.19,-6.79,;2.99,-5.43,;4.58,-5.43,;1.69,-5.86,;.01,-5.2,;3.41,-3.88,;4.94,-3.48,;6.05,-4.61,;5.36,-1.96,;6.89,-1.55,)| Show InChI InChI=1S/C23H34BrN3O3/c1-22(2,16-7-10-23(3,11-8-16)27-21(29)13-24)26-14-17(28)15-30-20-6-4-5-19-18(20)9-12-25-19/h4-6,9,12,16-17,25-26,28H,7-8,10-11,13-15H2,1-3H3,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against the [3H]dihydroalprenolol binding to beta adrenergic receptor of rat lung reticulocytes pretreated with alkylating beta-bloc...				J Med Chem 30: 612-5 (1987) BindingDB Entry DOI: 10.7270/Q2ZS2ZRF
					More data for this Ligand-Target Pair