BDBM50254678 (1S,4R)-1-(((S)-4-(3-fluoro-5-(trifluoromethyl)pyridin-2-yl)-3-methylpiperazin-1-ylsulfonyl)methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one::CHEMBL480016

SMILES: C[C@H]1CN(CCN1c1ncc(cc1F)C(F)(F)F)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C

InChI Key: InChIKey=UIILMPGHICZFBB-LRDNONRASA-N

Data: 5 IC50  1 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 6 hits for monomerid = 50254678   

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))	BDBM50254678 ((1S,4R)-1-(((S)-4-(3-fluoro-5-(trifluoromethyl)pyr...) Show SMILES C[C@H]1CN(CCN1c1ncc(cc1F)C(F)(F)F)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C |r,TLB:28:27:23.24:29| Show InChI InChI=1S/C21H27F4N3O3S/c1-13-11-27(6-7-28(13)18-16(22)8-15(10-26-18)21(23,24)25)32(30,31)12-20-5-4-14(9-17(20)29)19(20,2)3/h8,10,13-14H,4-7,9,11-12H2,1-3H3/t13-,14+,20+/m0/s1	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				Bioorg Med Chem Lett 19: 114-8 (2008) Article DOI: 10.1016/j.bmcl.2008.11.008 BindingDB Entry DOI: 10.7270/Q29Z94R0
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50254678 ((1S,4R)-1-(((S)-4-(3-fluoro-5-(trifluoromethyl)pyr...) Show SMILES C[C@H]1CN(CCN1c1ncc(cc1F)C(F)(F)F)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C |r,TLB:28:27:23.24:29| Show InChI InChI=1S/C21H27F4N3O3S/c1-13-11-27(6-7-28(13)18-16(22)8-15(10-26-18)21(23,24)25)32(30,31)12-20-5-4-14(9-17(20)29)19(20,2)3/h8,10,13-14H,4-7,9,11-12H2,1-3H3/t13-,14+,20+/m0/s1	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	320	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 red (unknown origin)				Bioorg Med Chem Lett 19: 114-8 (2008) Article DOI: 10.1016/j.bmcl.2008.11.008 BindingDB Entry DOI: 10.7270/Q29Z94R0
					More data for this Ligand-Target Pair
chemokine (C-X-C motif) receptor 3 (Homo sapiens (Human))	BDBM50254678 ((1S,4R)-1-(((S)-4-(3-fluoro-5-(trifluoromethyl)pyr...) Show SMILES C[C@H]1CN(CCN1c1ncc(cc1F)C(F)(F)F)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C |r,TLB:28:27:23.24:29| Show InChI InChI=1S/C21H27F4N3O3S/c1-13-11-27(6-7-28(13)18-16(22)8-15(10-26-18)21(23,24)25)32(30,31)12-20-5-4-14(9-17(20)29)19(20,2)3/h8,10,13-14H,4-7,9,11-12H2,1-3H3/t13-,14+,20+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	25.1	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human recombinant CXCR3 receptor assessed as human IP10-induced calcium mobilization by FLIPR assay				Bioorg Med Chem Lett 19: 114-8 (2008) Article DOI: 10.1016/j.bmcl.2008.11.008 BindingDB Entry DOI: 10.7270/Q29Z94R0
					More data for this Ligand-Target Pair
chemokine (C-X-C motif) receptor 3 (Homo sapiens (Human))	BDBM50254678 ((1S,4R)-1-(((S)-4-(3-fluoro-5-(trifluoromethyl)pyr...) Show SMILES C[C@H]1CN(CCN1c1ncc(cc1F)C(F)(F)F)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C |r,TLB:28:27:23.24:29| Show InChI InChI=1S/C21H27F4N3O3S/c1-13-11-27(6-7-28(13)18-16(22)8-15(10-26-18)21(23,24)25)32(30,31)12-20-5-4-14(9-17(20)29)19(20,2)3/h8,10,13-14H,4-7,9,11-12H2,1-3H3/t13-,14+,20+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	79.4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay				Bioorg Med Chem Lett 19: 114-8 (2008) Article DOI: 10.1016/j.bmcl.2008.11.008 BindingDB Entry DOI: 10.7270/Q29Z94R0
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Mus musculus)	BDBM50254678 ((1S,4R)-1-(((S)-4-(3-fluoro-5-(trifluoromethyl)pyr...) Show SMILES C[C@H]1CN(CCN1c1ncc(cc1F)C(F)(F)F)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C |r,TLB:28:27:23.24:29| Show InChI InChI=1S/C21H27F4N3O3S/c1-13-11-27(6-7-28(13)18-16(22)8-15(10-26-18)21(23,24)25)32(30,31)12-20-5-4-14(9-17(20)29)19(20,2)3/h8,10,13-14H,4-7,9,11-12H2,1-3H3/t13-,14+,20+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	501	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at mouse recombinant CXCR3 expressed in human U2OS cells				Bioorg Med Chem Lett 19: 114-8 (2008) Article DOI: 10.1016/j.bmcl.2008.11.008 BindingDB Entry DOI: 10.7270/Q29Z94R0
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50254678 ((1S,4R)-1-(((S)-4-(3-fluoro-5-(trifluoromethyl)pyr...) Show SMILES C[C@H]1CN(CCN1c1ncc(cc1F)C(F)(F)F)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C |r,TLB:28:27:23.24:29| Show InChI InChI=1S/C21H27F4N3O3S/c1-13-11-27(6-7-28(13)18-16(22)8-15(10-26-18)21(23,24)25)32(30,31)12-20-5-4-14(9-17(20)29)19(20,2)3/h8,10,13-14H,4-7,9,11-12H2,1-3H3/t13-,14+,20+/m0/s1	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	>6.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Binding affinity to human ERG				Bioorg Med Chem Lett 19: 114-8 (2008) Article DOI: 10.1016/j.bmcl.2008.11.008 BindingDB Entry DOI: 10.7270/Q29Z94R0
					More data for this Ligand-Target Pair