BDBM50393255 CHEMBL2151572

SMILES: Clc1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2

InChI Key: InChIKey=SSRDSYXGYPJKRR-ZDUSSCGKSA-N

Data: 2 KI  1 IC50  3 EC50

PDB links: 2 PDB IDs match this monomer.

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 6 hits for monomerid = 50393255   

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))	BDBM50393255 (CHEMBL2151572) Show SMILES Clc1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:13.14,(9.9,-24.54,;9.14,-23.2,;9.91,-21.88,;9.15,-20.54,;7.62,-20.54,;6.85,-21.86,;5.34,-22.17,;5.18,-23.71,;6.58,-24.33,;7.61,-23.19,;3.84,-24.47,;3.84,-26.01,;2.51,-23.7,;1.17,-24.46,;1.17,-26,;-.16,-26.76,;-1.49,-26,;-1.49,-24.46,;-.16,-23.68,;.6,-25.01,;-.89,-25.41,)| Show InChI InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Targacept, Inc Curated by ChEMBL					Assay Description Binding affinity to human alpha7 nAchR				J Med Chem 54: 7943-61 (2011) Article DOI: 10.1021/jm2007672 BindingDB Entry DOI: 10.7270/Q29P32QP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor protein alpha-7 subunit (Homo sapiens (Human))	BDBM50393255 (CHEMBL2151572) Show SMILES Clc1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:13.14,(9.9,-24.54,;9.14,-23.2,;9.91,-21.88,;9.15,-20.54,;7.62,-20.54,;6.85,-21.86,;5.34,-22.17,;5.18,-23.71,;6.58,-24.33,;7.61,-23.19,;3.84,-24.47,;3.84,-26.01,;2.51,-23.7,;1.17,-24.46,;1.17,-26,;-.16,-26.76,;-1.49,-26,;-1.49,-24.46,;-.16,-23.68,;.6,-25.01,;-.89,-25.41,)| Show InChI InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	9.98	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Targacept, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells				J Med Chem 55: 9793-809 (2012) Article DOI: 10.1021/jm301048a BindingDB Entry DOI: 10.7270/Q2J67J2T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor protein alpha-7 subunit (Homo sapiens (Human))	BDBM50393255 (CHEMBL2151572) Show SMILES Clc1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:13.14,(9.9,-24.54,;9.14,-23.2,;9.91,-21.88,;9.15,-20.54,;7.62,-20.54,;6.85,-21.86,;5.34,-22.17,;5.18,-23.71,;6.58,-24.33,;7.61,-23.19,;3.84,-24.47,;3.84,-26.01,;2.51,-23.7,;1.17,-24.46,;1.17,-26,;-.16,-26.76,;-1.49,-26,;-1.49,-24.46,;-.16,-23.68,;.6,-25.01,;-.89,-25.41,)| Show InChI InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	390	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Partial agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes by voltage clamp electrophysiological method				Eur J Med Chem 160: 37-48 (2018) Article DOI: 10.1016/j.ejmech.2018.09.073
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor protein alpha-7 subunit (Homo sapiens (Human))	BDBM50393255 (CHEMBL2151572) Show SMILES Clc1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:13.14,(9.9,-24.54,;9.14,-23.2,;9.91,-21.88,;9.15,-20.54,;7.62,-20.54,;6.85,-21.86,;5.34,-22.17,;5.18,-23.71,;6.58,-24.33,;7.61,-23.19,;3.84,-24.47,;3.84,-26.01,;2.51,-23.7,;1.17,-24.46,;1.17,-26,;-.16,-26.76,;-1.49,-26,;-1.49,-24.46,;-.16,-23.68,;.6,-25.01,;-.89,-25.41,)| Show InChI InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	250	n/a	n/a	n/a	n/a
Peking University Curated by ChEMBL					Assay Description Agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as induction of channel current at -90 mV holding potential by tw...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111618
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50393255 (CHEMBL2151572) Show SMILES Clc1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:13.14,(9.9,-24.54,;9.14,-23.2,;9.91,-21.88,;9.15,-20.54,;7.62,-20.54,;6.85,-21.86,;5.34,-22.17,;5.18,-23.71,;6.58,-24.33,;7.61,-23.19,;3.84,-24.47,;3.84,-26.01,;2.51,-23.7,;1.17,-24.46,;1.17,-26,;-.16,-26.76,;-1.49,-26,;-1.49,-24.46,;-.16,-23.68,;.6,-25.01,;-.89,-25.41,)| Show InChI InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	299	n/a	n/a	n/a	n/a	n/a	n/a
Targacept, Inc Curated by ChEMBL					Assay Description Binding affinity to 5HT3 receptor				J Med Chem 54: 7943-61 (2011) Article DOI: 10.1021/jm2007672 BindingDB Entry DOI: 10.7270/Q29P32QP
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-7 subunit (Homo sapiens (Human))	BDBM50393255 (CHEMBL2151572) Show SMILES Clc1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:13.14,(9.9,-24.54,;9.14,-23.2,;9.91,-21.88,;9.15,-20.54,;7.62,-20.54,;6.85,-21.86,;5.34,-22.17,;5.18,-23.71,;6.58,-24.33,;7.61,-23.19,;3.84,-24.47,;3.84,-26.01,;2.51,-23.7,;1.17,-24.46,;1.17,-26,;-.16,-26.76,;-1.49,-26,;-1.49,-24.46,;-.16,-23.68,;.6,-25.01,;-.89,-25.41,)| Show InChI InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	n/a	340	n/a	n/a	n/a	n/a
Peking University Curated by ChEMBL					Assay Description Displacement of [3H]-MLA from human alpha7 nAChR expressed in xenopus oocytes				Eur J Med Chem 115: 94-108 (2016) BindingDB Entry DOI: 10.7270/Q2W37Z6N
					More data for this Ligand-Target Pair				3D Structure (crystal)