BDBM50347620 RIFAXIMIN::Rifacol::Rifaxidin

SMILES: CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c4nc5cc(C)ccn5c4c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C

InChI Key: InChIKey=NZCRJKRKKOLAOJ-XRCRFVBUSA-N

Data: 4 IC50  5 EC50

PDB links: 1 PDB ID matches this monomer.

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 9 hits for monomerid = 50347620   

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
Pregnane X receptor (Homo sapiens (Human))	BDBM50347620 (RIFAXIMIN | Rifacol | Rifaxidin) Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c4nc5cc(C)ccn5c4c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:32,t:3,34| Show InChI InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	1.41E+4	n/a	n/a	n/a	n/a
National Institutes of Health Chemical Genomics Center Curated by ChEMBL					Assay Description Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis				Drug Metab Dispos 39: 151-9 (2010) Article DOI: 10.1124/dmd.110.035105 BindingDB Entry DOI: 10.7270/Q2JS9S5P
					More data for this Ligand-Target Pair
Pregnane X receptor (Homo sapiens (Human))	BDBM50347620 (RIFAXIMIN | Rifacol | Rifaxidin) Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c4nc5cc(C)ccn5c4c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:32,t:3,34| Show InChI InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	1.41E+4	n/a	n/a	n/a	n/a
National Institutes of Health Chemical Genomics Center Curated by ChEMBL					Assay Description Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis				Drug Metab Dispos 39: 151-9 (2010) Article DOI: 10.1124/dmd.110.035105 BindingDB Entry DOI: 10.7270/Q2JS9S5P
					More data for this Ligand-Target Pair
Pregnane X receptor (Homo sapiens (Human))	BDBM50347620 (RIFAXIMIN | Rifacol | Rifaxidin) Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c4nc5cc(C)ccn5c4c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:32,t:3,34| Show InChI InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	n/a	n/a	1.12E+4	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Transactivation of full length human PXR transfected in human HepG2 cells after 18 hrs by luciferase reporter assay relative to rifaximin				Eur J Med Chem 103: 551-62 (2015) BindingDB Entry DOI: 10.7270/Q2N87CMJ
					More data for this Ligand-Target Pair
Pregnane X receptor (Homo sapiens (Human))	BDBM50347620 (RIFAXIMIN | Rifacol | Rifaxidin) Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c4nc5cc(C)ccn5c4c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:32,t:3,34| Show InChI InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a
Universita di Napoli Federico II Curated by ChEMBL					Assay Description Transactivation of human PXR expressed in HepG2 cells after 18 hrs by luciferase reporter gene assay				J Med Chem 54: 4590-9 (2011) Article DOI: 10.1021/jm200241s BindingDB Entry DOI: 10.7270/Q2W37WP3
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 4 (Homo sapiens (Human))	BDBM50347620 (RIFAXIMIN | Rifacol | Rifaxidin) Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c4nc5cc(C)ccn5c4c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:32,t:3,34| Show InChI InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	3.02E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...				Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D
					More data for this Ligand-Target Pair
Canalicular multispecific organic anion transporter 1 (Homo sapiens (Human))	BDBM50347620 (RIFAXIMIN | Rifacol | Rifaxidin) Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c4nc5cc(C)ccn5c4c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:32,t:3,34| Show InChI InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	1.54E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...				Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D
					More data for this Ligand-Target Pair
Canalicular multispecific organic anion transporter 2 (Homo sapiens (Human))	BDBM50347620 (RIFAXIMIN | Rifacol | Rifaxidin) Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c4nc5cc(C)ccn5c4c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:32,t:3,34| Show InChI InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	6.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...				Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D
					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM50347620 (RIFAXIMIN | Rifacol | Rifaxidin) Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c4nc5cc(C)ccn5c4c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:32,t:3,34| Show InChI InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	4.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...				Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D
					More data for this Ligand-Target Pair
Pregnane X receptor (Homo sapiens (Human))	BDBM50347620 (RIFAXIMIN | Rifacol | Rifaxidin) Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c4nc5cc(C)ccn5c4c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:32,t:3,34| Show InChI InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a
Universit£ di Napoli"Federico II" Curated by ChEMBL					Assay Description Agonist activity at human full-length PXR transfected in human HepG2 cells co-transfected with pSG5-RXR assessed as induction of transactivation by d...				Eur J Med Chem 73: 126-34 (2014) Article DOI: 10.1016/j.ejmech.2013.12.005 BindingDB Entry DOI: 10.7270/Q2H70H9X
					More data for this Ligand-Target Pair