BDBM50237522 CHEMBL4060154::US10836758, Example 17

SMILES: N[C@H]1CC[C@@H](CCNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1

InChI Key: InChIKey=GPWHPAPWDUMHKB-TXEJJXNPSA-N

Data: 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 4 hits for monomerid = 50237522   

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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50237522 (CHEMBL4060154 | US10836758, Example 17) Show SMILES N[C@H]1CC[C@@H](CCNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1 |r,wU:4.4,1.0,(2.3,-59.56,;2.29,-58.02,;.96,-57.25,;.96,-55.71,;2.3,-54.94,;2.3,-53.39,;3.62,-52.63,;3.61,-51.07,;4.95,-50.28,;4.95,-48.74,;6.28,-47.97,;6.28,-46.43,;7.61,-48.73,;7.61,-50.28,;6.27,-51.05,;6.28,-52.59,;8.95,-47.95,;8.18,-46.61,;9.72,-46.61,;10.3,-48.72,;11.63,-47.94,;11.62,-46.41,;13.08,-45.93,;13.99,-47.17,;13.09,-48.42,;3.62,-55.7,;3.62,-57.25,)| Show InChI InChI=1S/C17H22ClFN4O2S2/c18-13-9-16(27(24,25)23-17-22-7-8-26-17)14(19)10-15(13)21-6-5-11-1-3-12(20)4-2-11/h7-12,21H,1-6,20H2,(H,22,23)/t11-,12+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 assessed as inhibition of dealkylation				J Med Chem 60: 2513-2525 (2017) Article DOI: 10.1021/acs.jmedchem.6b01918 BindingDB Entry DOI: 10.7270/Q2057J69
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50237522 (CHEMBL4060154 | US10836758, Example 17) Show SMILES N[C@H]1CC[C@@H](CCNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1 |r,wU:4.4,1.0,(2.3,-59.56,;2.29,-58.02,;.96,-57.25,;.96,-55.71,;2.3,-54.94,;2.3,-53.39,;3.62,-52.63,;3.61,-51.07,;4.95,-50.28,;4.95,-48.74,;6.28,-47.97,;6.28,-46.43,;7.61,-48.73,;7.61,-50.28,;6.27,-51.05,;6.28,-52.59,;8.95,-47.95,;8.18,-46.61,;9.72,-46.61,;10.3,-48.72,;11.63,-47.94,;11.62,-46.41,;13.08,-45.93,;13.99,-47.17,;13.09,-48.42,;3.62,-55.7,;3.62,-57.25,)| Show InChI InChI=1S/C17H22ClFN4O2S2/c18-13-9-16(27(24,25)23-17-22-7-8-26-17)14(19)10-15(13)21-6-5-11-1-3-12(20)4-2-11/h7-12,21H,1-6,20H2,(H,22,23)/t11-,12+	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
BRISTOL-MYERS SQUIBB COMPANY US Patent					Assay Description hNaV1.7 binding affinities were determined with a filtration binding assay using purified membranes from HEK293 cells stably expressing hNaV1.7. HEK2...				US Patent US10836758 (2020)
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50237522 (CHEMBL4060154 | US10836758, Example 17) Show SMILES N[C@H]1CC[C@@H](CCNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1 |r,wU:4.4,1.0,(2.3,-59.56,;2.29,-58.02,;.96,-57.25,;.96,-55.71,;2.3,-54.94,;2.3,-53.39,;3.62,-52.63,;3.61,-51.07,;4.95,-50.28,;4.95,-48.74,;6.28,-47.97,;6.28,-46.43,;7.61,-48.73,;7.61,-50.28,;6.27,-51.05,;6.28,-52.59,;8.95,-47.95,;8.18,-46.61,;9.72,-46.61,;10.3,-48.72,;11.63,-47.94,;11.62,-46.41,;13.08,-45.93,;13.99,-47.17,;13.09,-48.42,;3.62,-55.7,;3.62,-57.25,)| Show InChI InChI=1S/C17H22ClFN4O2S2/c18-13-9-16(27(24,25)23-17-22-7-8-26-17)14(19)10-15(13)21-6-5-11-1-3-12(20)4-2-11/h7-12,21H,1-6,20H2,(H,22,23)/t11-,12+	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured af...				J Med Chem 60: 2513-2525 (2017) Article DOI: 10.1021/acs.jmedchem.6b01918 BindingDB Entry DOI: 10.7270/Q2057J69
					More data for this Ligand-Target Pair
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human))	BDBM50237522 (CHEMBL4060154 | US10836758, Example 17) Show SMILES N[C@H]1CC[C@@H](CCNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1 |r,wU:4.4,1.0,(2.3,-59.56,;2.29,-58.02,;.96,-57.25,;.96,-55.71,;2.3,-54.94,;2.3,-53.39,;3.62,-52.63,;3.61,-51.07,;4.95,-50.28,;4.95,-48.74,;6.28,-47.97,;6.28,-46.43,;7.61,-48.73,;7.61,-50.28,;6.27,-51.05,;6.28,-52.59,;8.95,-47.95,;8.18,-46.61,;9.72,-46.61,;10.3,-48.72,;11.63,-47.94,;11.62,-46.41,;13.08,-45.93,;13.99,-47.17,;13.09,-48.42,;3.62,-55.7,;3.62,-57.25,)| Show InChI InChI=1S/C17H22ClFN4O2S2/c18-13-9-16(27(24,25)23-17-22-7-8-26-17)14(19)10-15(13)21-6-5-11-1-3-12(20)4-2-11/h7-12,21H,1-6,20H2,(H,22,23)/t11-,12+	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured af...				J Med Chem 60: 2513-2525 (2017) Article DOI: 10.1021/acs.jmedchem.6b01918 BindingDB Entry DOI: 10.7270/Q2057J69
					More data for this Ligand-Target Pair