BDBM50182252 CHEMBL3818331

SMILES: CCN1CCC(CC1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O

InChI Key: InChIKey=KPWMJSHPCOCWOW-UHFFFAOYSA-N

Data: 8 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 8 hits for monomerid = 50182252   

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 1A (Homo sapiens (Human))	BDBM50182252 (CHEMBL3818331) Show SMILES CCN1CCC(CC1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O Show InChI InChI=1S/C20H22Cl2FN3O4S/c1-2-26-10-8-12(9-11-26)31(29,30)19-13(21)6-7-16(18(19)27)25-20(28)24-15-5-3-4-14(23)17(15)22/h3-7,12,27H,2,8-11H2,1H3,(H2,24,25,28)	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Peking Union Medical College and Chinese Academy of Medical Sciences Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				ACS Med Chem Lett 7: 397-402 (2016) BindingDB Entry DOI: 10.7270/Q2KW5HZH
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50182252 (CHEMBL3818331) Show SMILES CCN1CCC(CC1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O Show InChI InChI=1S/C20H22Cl2FN3O4S/c1-2-26-10-8-12(9-11-26)31(29,30)19-13(21)6-7-16(18(19)27)25-20(28)24-15-5-3-4-14(23)17(15)22/h3-7,12,27H,2,8-11H2,1H3,(H2,24,25,28)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Peking Union Medical College and Chinese Academy of Medical Sciences Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				ACS Med Chem Lett 7: 397-402 (2016) BindingDB Entry DOI: 10.7270/Q2KW5HZH
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50182252 (CHEMBL3818331) Show SMILES CCN1CCC(CC1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O Show InChI InChI=1S/C20H22Cl2FN3O4S/c1-2-26-10-8-12(9-11-26)31(29,30)19-13(21)6-7-16(18(19)27)25-20(28)24-15-5-3-4-14(23)17(15)22/h3-7,12,27H,2,8-11H2,1H3,(H2,24,25,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Peking Union Medical College and Chinese Academy of Medical Sciences Curated by ChEMBL					Assay Description Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...				ACS Med Chem Lett 7: 397-402 (2016) BindingDB Entry DOI: 10.7270/Q2KW5HZH
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50182252 (CHEMBL3818331) Show SMILES CCN1CCC(CC1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O Show InChI InChI=1S/C20H22Cl2FN3O4S/c1-2-26-10-8-12(9-11-26)31(29,30)19-13(21)6-7-16(18(19)27)25-20(28)24-15-5-3-4-14(23)17(15)22/h3-7,12,27H,2,8-11H2,1H3,(H2,24,25,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	158	n/a	n/a	n/a	n/a	n/a	n/a
Peking Union Medical College and Chinese Academy of Medical Sciences Curated by ChEMBL					Assay Description Antagonist activity at human recombinant CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based pl...				ACS Med Chem Lett 7: 397-402 (2016) BindingDB Entry DOI: 10.7270/Q2KW5HZH
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50182252 (CHEMBL3818331) Show SMILES CCN1CCC(CC1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O Show InChI InChI=1S/C20H22Cl2FN3O4S/c1-2-26-10-8-12(9-11-26)31(29,30)19-13(21)6-7-16(18(19)27)25-20(28)24-15-5-3-4-14(23)17(15)22/h3-7,12,27H,2,8-11H2,1H3,(H2,24,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Peking Union Medical College and Chinese Academy of Medical Sciences Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				ACS Med Chem Lett 7: 397-402 (2016) BindingDB Entry DOI: 10.7270/Q2KW5HZH
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50182252 (CHEMBL3818331) Show SMILES CCN1CCC(CC1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O Show InChI InChI=1S/C20H22Cl2FN3O4S/c1-2-26-10-8-12(9-11-26)31(29,30)19-13(21)6-7-16(18(19)27)25-20(28)24-15-5-3-4-14(23)17(15)22/h3-7,12,27H,2,8-11H2,1H3,(H2,24,25,28)	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	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Peking Union Medical College and Chinese Academy of Medical Sciences Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				ACS Med Chem Lett 7: 397-402 (2016) BindingDB Entry DOI: 10.7270/Q2KW5HZH
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50182252 (CHEMBL3818331) Show SMILES CCN1CCC(CC1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O Show InChI InChI=1S/C20H22Cl2FN3O4S/c1-2-26-10-8-12(9-11-26)31(29,30)19-13(21)6-7-16(18(19)27)25-20(28)24-15-5-3-4-14(23)17(15)22/h3-7,12,27H,2,8-11H2,1H3,(H2,24,25,28)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	<1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Peking Union Medical College and Chinese Academy of Medical Sciences Curated by ChEMBL					Assay Description Binding affinity to human ERG				ACS Med Chem Lett 7: 397-402 (2016) BindingDB Entry DOI: 10.7270/Q2KW5HZH
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50182252 (CHEMBL3818331) Show SMILES CCN1CCC(CC1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O Show InChI InChI=1S/C20H22Cl2FN3O4S/c1-2-26-10-8-12(9-11-26)31(29,30)19-13(21)6-7-16(18(19)27)25-20(28)24-15-5-3-4-14(23)17(15)22/h3-7,12,27H,2,8-11H2,1H3,(H2,24,25,28)	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	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Peking Union Medical College and Chinese Academy of Medical Sciences Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				ACS Med Chem Lett 7: 397-402 (2016) BindingDB Entry DOI: 10.7270/Q2KW5HZH
					More data for this Ligand-Target Pair