BDBM50192750 CHEMBL3940521

SMILES: COc1cc(ccn1)N1Cc2cn(nc2[C@H]1C(C)(C)C)-c1cccc(c1)S(C)(=O)=O

InChI Key: InChIKey=XOPXTKOQXWMGEF-NRFANRHFSA-N

Data: 2 KI  3 IC50  2 EC50

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 = 50192750   

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
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50192750 (CHEMBL3940521) Show SMILES COc1cc(ccn1)N1Cc2cn(nc2[C@H]1C(C)(C)C)-c1cccc(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C22H26N4O3S/c1-22(2,3)21-20-15(13-25(21)16-9-10-23-19(12-16)29-4)14-26(24-20)17-7-6-8-18(11-17)30(5,27)28/h6-12,14,21H,13H2,1-5H3/t21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)				Bioorg Med Chem Lett 26: 5044-5050 (2016) BindingDB Entry DOI: 10.7270/Q28P62GC
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM50192750 (CHEMBL3940521) Show SMILES COc1cc(ccn1)N1Cc2cn(nc2[C@H]1C(C)(C)C)-c1cccc(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C22H26N4O3S/c1-22(2,3)21-20-15(13-25(21)16-9-10-23-19(12-16)29-4)14-26(24-20)17-7-6-8-18(11-17)30(5,27)28/h6-12,14,21H,13H2,1-5H3/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	PubMed	48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of radiolabeled T0901317 from LXRalpha LBD (unknown origin)				Bioorg Med Chem Lett 26: 5044-5050 (2016) BindingDB Entry DOI: 10.7270/Q28P62GC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50192750 (CHEMBL3940521) Show SMILES COc1cc(ccn1)N1Cc2cn(nc2[C@H]1C(C)(C)C)-c1cccc(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C22H26N4O3S/c1-22(2,3)21-20-15(13-25(21)16-9-10-23-19(12-16)29-4)14-26(24-20)17-7-6-8-18(11-17)30(5,27)28/h6-12,14,21H,13H2,1-5H3/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem Lett 26: 5044-5050 (2016) BindingDB Entry DOI: 10.7270/Q28P62GC
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM50192750 (CHEMBL3940521) Show SMILES COc1cc(ccn1)N1Cc2cn(nc2[C@H]1C(C)(C)C)-c1cccc(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C22H26N4O3S/c1-22(2,3)21-20-15(13-25(21)16-9-10-23-19(12-16)29-4)14-26(24-20)17-7-6-8-18(11-17)30(5,27)28/h6-12,14,21H,13H2,1-5H3/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	166	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Agonist activity at LXRalpha LBD (unknown origin) fused with Gal4-DNA binding domain expressed in HEK293 cells assessed as modulation of receptor tra...				Bioorg Med Chem Lett 26: 5044-5050 (2016) BindingDB Entry DOI: 10.7270/Q28P62GC
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50192750 (CHEMBL3940521) Show SMILES COc1cc(ccn1)N1Cc2cn(nc2[C@H]1C(C)(C)C)-c1cccc(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C22H26N4O3S/c1-22(2,3)21-20-15(13-25(21)16-9-10-23-19(12-16)29-4)14-26(24-20)17-7-6-8-18(11-17)30(5,27)28/h6-12,14,21H,13H2,1-5H3/t21-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Bioorg Med Chem Lett 26: 5044-5050 (2016) BindingDB Entry DOI: 10.7270/Q28P62GC
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50192750 (CHEMBL3940521) Show SMILES COc1cc(ccn1)N1Cc2cn(nc2[C@H]1C(C)(C)C)-c1cccc(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C22H26N4O3S/c1-22(2,3)21-20-15(13-25(21)16-9-10-23-19(12-16)29-4)14-26(24-20)17-7-6-8-18(11-17)30(5,27)28/h6-12,14,21H,13H2,1-5H3/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				Bioorg Med Chem Lett 26: 5044-5050 (2016) BindingDB Entry DOI: 10.7270/Q28P62GC
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50192750 (CHEMBL3940521) Show SMILES COc1cc(ccn1)N1Cc2cn(nc2[C@H]1C(C)(C)C)-c1cccc(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C22H26N4O3S/c1-22(2,3)21-20-15(13-25(21)16-9-10-23-19(12-16)29-4)14-26(24-20)17-7-6-8-18(11-17)30(5,27)28/h6-12,14,21H,13H2,1-5H3/t21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	38	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Agonist activity at LXRbeta LBD (unknown origin) fused with Gal4-DNA binding domain expressed in HEK293 cells assessed as modulation of receptor tran...				Bioorg Med Chem Lett 26: 5044-5050 (2016) BindingDB Entry DOI: 10.7270/Q28P62GC
					More data for this Ligand-Target Pair