BDBM50220043 (1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15,31-bis[(4-nitrophenyl)methyl]-24-phenyl-10,26-dioxa-8,15,24,31-tetraazaundecacyclo[29.5.2.0^{1,32}.0^{2,7}.0^{8,36}.0^{9,22}.0^{13,21}.0^{15,19}.0^{18,23}.0^{25,35}.0^{29,34}]octatriaconta-2,4,6,12,28-pentaene-15,31-diium dibromide::CHEMBL229998

SMILES: [O-][N+](=O)c1ccc(C[N+]23CC[C@H]4[C@@H]2C[C@@H]2[C@@H]5[C@@H]4N([C@@H]4OCC=C6C[N+]7(Cc8ccc(cc8)[N+]([O-])=O)CC[C@@]89[C@@H]7C[C@@H]6[C@@H]4[C@@H]8N([C@@H]5OCC=C2C3)c2ccccc92)c2ccccc2)cc1

InChI Key: InChIKey=NJSFLPPGJOTCQD-YIGIZFADSA-N

Data: 3 KI  4 IC50

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 7 hits for monomerid = 50220043   

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 protein alpha-7 subunit (Homo sapiens (Human))	BDBM50220043 ((1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15...) Show SMILES [O-][N+](=O)c1ccc(C[N+]23CC[C@H]4[C@@H]2C[C@@H]2[C@@H]5[C@@H]4N([C@@H]4OCC=C6C[N+]7(Cc8ccc(cc8)[N+]([O-])=O)CC[C@@]89[C@@H]7C[C@@H]6[C@@H]4[C@@H]8N([C@@H]5OCC=C2C3)c2ccccc92)c2ccccc2)cc1 |w:8.7,24.26,c:55,t:23,TEB:7:8:13:16.15.11,25:24:37.42.41:39| Show InChI InChI=1S/C52H54N6O6/c59-55(60)37-14-10-32(11-15-37)28-57-22-18-39-44(57)26-40-34(30-57)19-24-63-50-46(40)48(39)53(36-6-2-1-3-7-36)51-47-41-27-45-52(42-8-4-5-9-43(42)54(50)49(47)52)21-23-58(45,31-35(41)20-25-64-51)29-33-12-16-38(17-13-33)56(61)62/h1-17,19-20,39-41,44-51H,18,21-31H2/q+2/t39-,40-,41-,44-,45-,46+,47+,48+,49-,50+,51+,52+,57?,58?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor				J Med Chem 50: 4616-29 (2007) Article DOI: 10.1021/jm070574f BindingDB Entry DOI: 10.7270/Q2J67HRC
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-7 subunit (Homo sapiens (Human))	BDBM50220043 ((1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15...) Show SMILES [O-][N+](=O)c1ccc(C[N+]23CC[C@H]4[C@@H]2C[C@@H]2[C@@H]5[C@@H]4N([C@@H]4OCC=C6C[N+]7(Cc8ccc(cc8)[N+]([O-])=O)CC[C@@]89[C@@H]7C[C@@H]6[C@@H]4[C@@H]8N([C@@H]5OCC=C2C3)c2ccccc92)c2ccccc2)cc1 |w:8.7,24.26,c:55,t:23,TEB:7:8:13:16.15.11,25:24:37.42.41:39| Show InChI InChI=1S/C52H54N6O6/c59-55(60)37-14-10-32(11-15-37)28-57-22-18-39-44(57)26-40-34(30-57)19-24-63-50-46(40)48(39)53(36-6-2-1-3-7-36)51-47-41-27-45-52(42-8-4-5-9-43(42)54(50)49(47)52)21-23-58(45,31-35(41)20-25-64-51)29-33-12-16-38(17-13-33)56(61)62/h1-17,19-20,39-41,44-51H,18,21-31H2/q+2/t39-,40-,41-,44-,45-,46+,47+,48+,49-,50+,51+,52+,57?,58?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3				J Med Chem 50: 4616-29 (2007) Article DOI: 10.1021/jm070574f BindingDB Entry DOI: 10.7270/Q2J67HRC
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50220043 ((1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15...) Show SMILES [O-][N+](=O)c1ccc(C[N+]23CC[C@H]4[C@@H]2C[C@@H]2[C@@H]5[C@@H]4N([C@@H]4OCC=C6C[N+]7(Cc8ccc(cc8)[N+]([O-])=O)CC[C@@]89[C@@H]7C[C@@H]6[C@@H]4[C@@H]8N([C@@H]5OCC=C2C3)c2ccccc92)c2ccccc2)cc1 |w:8.7,24.26,c:55,t:23,TEB:7:8:13:16.15.11,25:24:37.42.41:39| Show InChI InChI=1S/C52H54N6O6/c59-55(60)37-14-10-32(11-15-37)28-57-22-18-39-44(57)26-40-34(30-57)19-24-63-50-46(40)48(39)53(36-6-2-1-3-7-36)51-47-41-27-45-52(42-8-4-5-9-43(42)54(50)49(47)52)21-23-58(45,31-35(41)20-25-64-51)29-33-12-16-38(17-13-33)56(61)62/h1-17,19-20,39-41,44-51H,18,21-31H2/q+2/t39-,40-,41-,44-,45-,46+,47+,48+,49-,50+,51+,52+,57?,58?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Displacement of [3H]GR65630 from human 5HT3A receptor in HEK293 cells				J Med Chem 50: 4616-29 (2007) Article DOI: 10.1021/jm070574f BindingDB Entry DOI: 10.7270/Q2J67HRC
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-7 subunit (Homo sapiens (Human))	BDBM50220043 ((1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15...) Show SMILES [O-][N+](=O)c1ccc(C[N+]23CC[C@H]4[C@@H]2C[C@@H]2[C@@H]5[C@@H]4N([C@@H]4OCC=C6C[N+]7(Cc8ccc(cc8)[N+]([O-])=O)CC[C@@]89[C@@H]7C[C@@H]6[C@@H]4[C@@H]8N([C@@H]5OCC=C2C3)c2ccccc92)c2ccccc2)cc1 |w:8.7,24.26,c:55,t:23,TEB:7:8:13:16.15.11,25:24:37.42.41:39| Show InChI InChI=1S/C52H54N6O6/c59-55(60)37-14-10-32(11-15-37)28-57-22-18-39-44(57)26-40-34(30-57)19-24-63-50-46(40)48(39)53(36-6-2-1-3-7-36)51-47-41-27-45-52(42-8-4-5-9-43(42)54(50)49(47)52)21-23-58(45,31-35(41)20-25-64-51)29-33-12-16-38(17-13-33)56(61)62/h1-17,19-20,39-41,44-51H,18,21-31H2/q+2/t39-,40-,41-,44-,45-,46+,47+,48+,49-,50+,51+,52+,57?,58?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human alpha7nAChR co-expressed with human Ric3 in tsA201 cells by FMP assay				J Med Chem 50: 4616-29 (2007) Article DOI: 10.1021/jm070574f BindingDB Entry DOI: 10.7270/Q2J67HRC
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50220043 ((1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15...) Show SMILES [O-][N+](=O)c1ccc(C[N+]23CC[C@H]4[C@@H]2C[C@@H]2[C@@H]5[C@@H]4N([C@@H]4OCC=C6C[N+]7(Cc8ccc(cc8)[N+]([O-])=O)CC[C@@]89[C@@H]7C[C@@H]6[C@@H]4[C@@H]8N([C@@H]5OCC=C2C3)c2ccccc92)c2ccccc2)cc1 |w:8.7,24.26,c:55,t:23,TEB:7:8:13:16.15.11,25:24:37.42.41:39| Show InChI InChI=1S/C52H54N6O6/c59-55(60)37-14-10-32(11-15-37)28-57-22-18-39-44(57)26-40-34(30-57)19-24-63-50-46(40)48(39)53(36-6-2-1-3-7-36)51-47-41-27-45-52(42-8-4-5-9-43(42)54(50)49(47)52)21-23-58(45,31-35(41)20-25-64-51)29-33-12-16-38(17-13-33)56(61)62/h1-17,19-20,39-41,44-51H,18,21-31H2/q+2/t39-,40-,41-,44-,45-,46+,47+,48+,49-,50+,51+,52+,57?,58?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human 5HT3A receptor expressed in HEK293 cells by FMP assay				J Med Chem 50: 4616-29 (2007) Article DOI: 10.1021/jm070574f BindingDB Entry DOI: 10.7270/Q2J67HRC
					More data for this Ligand-Target Pair
Glycine receptor subunit alpha-1 (Homo sapiens (Human))	BDBM50220043 ((1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15...) Show SMILES [O-][N+](=O)c1ccc(C[N+]23CC[C@H]4[C@@H]2C[C@@H]2[C@@H]5[C@@H]4N([C@@H]4OCC=C6C[N+]7(Cc8ccc(cc8)[N+]([O-])=O)CC[C@@]89[C@@H]7C[C@@H]6[C@@H]4[C@@H]8N([C@@H]5OCC=C2C3)c2ccccc92)c2ccccc2)cc1 |w:8.7,24.26,c:55,t:23,TEB:7:8:13:16.15.11,25:24:37.42.41:39| Show InChI InChI=1S/C52H54N6O6/c59-55(60)37-14-10-32(11-15-37)28-57-22-18-39-44(57)26-40-34(30-57)19-24-63-50-46(40)48(39)53(36-6-2-1-3-7-36)51-47-41-27-45-52(42-8-4-5-9-43(42)54(50)49(47)52)21-23-58(45,31-35(41)20-25-64-51)29-33-12-16-38(17-13-33)56(61)62/h1-17,19-20,39-41,44-51H,18,21-31H2/q+2/t39-,40-,41-,44-,45-,46+,47+,48+,49-,50+,51+,52+,57?,58?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay				J Med Chem 50: 4616-29 (2007) Article DOI: 10.1021/jm070574f BindingDB Entry DOI: 10.7270/Q2J67HRC
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-7 subunit (Homo sapiens (Human))	BDBM50220043 ((1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15...) Show SMILES [O-][N+](=O)c1ccc(C[N+]23CC[C@H]4[C@@H]2C[C@@H]2[C@@H]5[C@@H]4N([C@@H]4OCC=C6C[N+]7(Cc8ccc(cc8)[N+]([O-])=O)CC[C@@]89[C@@H]7C[C@@H]6[C@@H]4[C@@H]8N([C@@H]5OCC=C2C3)c2ccccc92)c2ccccc2)cc1 |w:8.7,24.26,c:55,t:23,TEB:7:8:13:16.15.11,25:24:37.42.41:39| Show InChI InChI=1S/C52H54N6O6/c59-55(60)37-14-10-32(11-15-37)28-57-22-18-39-44(57)26-40-34(30-57)19-24-63-50-46(40)48(39)53(36-6-2-1-3-7-36)51-47-41-27-45-52(42-8-4-5-9-43(42)54(50)49(47)52)21-23-58(45,31-35(41)20-25-64-51)29-33-12-16-38(17-13-33)56(61)62/h1-17,19-20,39-41,44-51H,18,21-31H2/q+2/t39-,40-,41-,44-,45-,46+,47+,48+,49-,50+,51+,52+,57?,58?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3 by FMP assay				J Med Chem 50: 4616-29 (2007) Article DOI: 10.1021/jm070574f BindingDB Entry DOI: 10.7270/Q2J67HRC
					More data for this Ligand-Target Pair