Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 8887   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/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))	BDBM426493 (US10543183, Compound SB742881 | US10669296, Compou...) Show SMILES CC(CCOc1cccc(CC(O)=O)c1)N(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F Show InChI InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	25	n/a	n/a	n/a	n/a
The Rockefeller University US Patent					Assay Description As used herein, reference to the activity of an LXR agonist at LXRα and LXRβ refer to the activity as measured using the ligand sensing ass...				US Patent US10543183 (2020) BindingDB Entry DOI: 10.7270/Q2JW8H8C
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM19993 (CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...) Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	n/a	n/a	n/a	n/a	50	n/a	n/a	n/a	n/a
The Rockefeller University US Patent					Assay Description As used herein, reference to the activity of an LXR agonist at LXRα and LXRβ refer to the activity as measured using the ligand sensing ass...				US Patent US10543183 (2020) BindingDB Entry DOI: 10.7270/Q2JW8H8C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50204072 (CHEMBL3945199 | US10543183, Compound 12 | US109459...) Show SMILES CC(C)(O)c1cn(c(n1)C(C)(C)c1c(Cl)cccc1Cl)-c1ccc(cc1F)-c1cc(F)c(CO)c(c1)S(C)(=O)=O Show InChI InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	n/a	n/a	n/a	n/a	11	n/a	n/a	n/a	n/a
The Rockefeller University US Patent					Assay Description As used herein, reference to the activity of an LXR agonist at LXRα and LXRβ refer to the activity as measured using the ligand sensing ass...				US Patent US10543183 (2020) BindingDB Entry DOI: 10.7270/Q2JW8H8C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM50034775 (CHEMBL3360975 | US10543183, Compound 38 | US109459...) Show SMILES CC(C)(O)c1cn(c(n1)C(C)(C)c1ccccc1Cl)-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O Show InChI InChI=1S/C28H29ClN2O3S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)35(5,33)34/h6-18,32H,1-5H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	n/a	n/a	550	n/a	n/a	n/a	n/a
The Rockefeller University US Patent					Assay Description As used herein, reference to the activity of an LXR agonist at LXRα and LXRβ refer to the activity as measured using the ligand sensing ass...				US Patent US10543183 (2020) BindingDB Entry DOI: 10.7270/Q2JW8H8C
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM50034775 (CHEMBL3360975 | US10543183, Compound 38 | US109459...) Show SMILES CC(C)(O)c1cn(c(n1)C(C)(C)c1ccccc1Cl)-c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O Show InChI InChI=1S/C28H29ClN2O3S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)35(5,33)34/h6-18,32H,1-5H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	n/a	n/a	630	n/a	n/a	n/a	n/a
The Rockefeller University US Patent					Assay Description As used herein, reference to the activity of an LXR agonist at LXRα and LXRβ refer to the activity as measured using the ligand sensing ass...				US Patent US10543183 (2020) BindingDB Entry DOI: 10.7270/Q2JW8H8C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM26066 (2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-fluorophe...) Show SMILES Fc1ccc(cc1)-c1n(Cc2ccc(F)cc2Cl)nc2c(cccc12)C(F)(F)F Show InChI InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	24	n/a	n/a	n/a	n/a
The Rockefeller University US Patent					Assay Description As used herein, reference to the activity of an LXR agonist at LXRα and LXRβ refer to the activity as measured using the ligand sensing ass...				US Patent US10543183 (2020) BindingDB Entry DOI: 10.7270/Q2JW8H8C
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM19993 (CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...) Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	n/a	n/a	n/a	n/a	20	n/a	n/a	n/a	n/a
The Rockefeller University US Patent					Assay Description As used herein, reference to the activity of an LXR agonist at LXRα and LXRβ refer to the activity as measured using the ligand sensing ass...				US Patent US10543183 (2020) BindingDB Entry DOI: 10.7270/Q2JW8H8C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM19992 (2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...) Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1 Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	n/a	n/a	n/a	n/a	200	n/a	n/a	n/a	n/a
The Rockefeller University US Patent					Assay Description As used herein, reference to the activity of an LXR agonist at LXRα and LXRβ refer to the activity as measured using the ligand sensing ass...				US Patent US10543183 (2020) BindingDB Entry DOI: 10.7270/Q2JW8H8C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxysterols receptor LXR-beta (Homo sapiens (Human))	BDBM19992 (2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...) Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1 Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	n/a	n/a	n/a	n/a	40	n/a	n/a	n/a	n/a
The Rockefeller University US Patent					Assay Description As used herein, reference to the activity of an LXR agonist at LXRα and LXRβ refer to the activity as measured using the ligand sensing ass...				US Patent US10543183 (2020) BindingDB Entry DOI: 10.7270/Q2JW8H8C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM426493 (US10543183, Compound SB742881 | US10669296, Compou...) Show SMILES CC(CCOc1cccc(CC(O)=O)c1)N(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F Show InChI InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	74	n/a	n/a	n/a	n/a
The Rockefeller University US Patent					Assay Description As used herein, reference to the activity of an LXR agonist at LXRα and LXRβ refer to the activity as measured using the ligand sensing ass...				US Patent US10543183 (2020) BindingDB Entry DOI: 10.7270/Q2JW8H8C
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM26066 (2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-fluorophe...) Show SMILES Fc1ccc(cc1)-c1n(Cc2ccc(F)cc2Cl)nc2c(cccc12)C(F)(F)F Show InChI InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	179	n/a	n/a	n/a	n/a
The Rockefeller University US Patent					Assay Description As used herein, reference to the activity of an LXR agonist at LXRα and LXRβ refer to the activity as measured using the ligand sensing ass...				US Patent US10543183 (2020) BindingDB Entry DOI: 10.7270/Q2JW8H8C
					More data for this Ligand-Target Pair
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM50204072 (CHEMBL3945199 | US10543183, Compound 12 | US109459...) Show SMILES CC(C)(O)c1cn(c(n1)C(C)(C)c1c(Cl)cccc1Cl)-c1ccc(cc1F)-c1cc(F)c(CO)c(c1)S(C)(=O)=O Show InChI InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	<100	n/a	n/a	n/a	n/a
The Rockefeller University US Patent					Assay Description As used herein, reference to the activity of an LXR agonist at LXRα and LXRβ refer to the activity as measured using the ligand sensing ass...				US Patent US10543183 (2020) BindingDB Entry DOI: 10.7270/Q2JW8H8C
					More data for this Ligand-Target Pair