BDBM50377913 HYPERFORIN

SMILES: [#6]-[#6](-[#6])-[#6](=O)[C@@]12[#6](=O)-[#6](-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](=O)[C@@]([#6]\[#6]=[#6](\[#6])-[#6])([#6]-[#6@H](-[#6]\[#6]=[#6](\[#6])-[#6])[C@@]1([#6])[#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#6]2=O

InChI Key: InChIKey=GQRREYKSPJMLAW-KZFONMTISA-N

Data: 2 KI  1 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 3 hits for monomerid = 50377913   

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))	BDBM50377913 (HYPERFORIN) Show SMILES [#6]-[#6](-[#6])-[#6](=O)[C@@]12[#6](=O)-[#6](-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](=O)[C@@]([#6]\[#6]=[#6](\[#6])-[#6])([#6]-[#6@H](-[#6]\[#6]=[#6](\[#6])-[#6])[C@@]1([#6])[#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#6]2=O |r,TLB:38:37:14.6.8:22.29.23| Show InChI InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-28H,12,16-17,19-21H2,1-11H3/t27-,28?,33+,34+,35-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Westfalische Wilhelms-Universitat Curated by ChEMBL					Assay Description Binding affinity to pregnane receptor in human hepatocytes				J Nat Prod 73: 1015-21 (2010) Article DOI: 10.1021/np1000329 BindingDB Entry DOI: 10.7270/Q2H99642
					More data for this Ligand-Target Pair
Pregnane X receptor (Homo sapiens (Human))	BDBM50377913 (HYPERFORIN) Show SMILES [#6]-[#6](-[#6])-[#6](=O)[C@@]12[#6](=O)-[#6](-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](=O)[C@@]([#6]\[#6]=[#6](\[#6])-[#6])([#6]-[#6@H](-[#6]\[#6]=[#6](\[#6])-[#6])[C@@]1([#6])[#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#6]2=O |r,TLB:38:37:14.6.8:22.29.23| Show InChI InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-28H,12,16-17,19-21H2,1-11H3/t27-,28?,33+,34+,35-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Displacement of [3H]SR12813 from human PXR by scintillation proximity competition binding assay				J Nat Prod 65: 433-8 (2002) BindingDB Entry DOI: 10.7270/Q29P32H0
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50377913 (HYPERFORIN) Show SMILES [#6]-[#6](-[#6])-[#6](=O)[C@@]12[#6](=O)-[#6](-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](=O)[C@@]([#6]\[#6]=[#6](\[#6])-[#6])([#6]-[#6@H](-[#6]\[#6]=[#6](\[#6])-[#6])[C@@]1([#6])[#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#6]2=O |r,TLB:38:37:14.6.8:22.29.23| Show InChI InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-28H,12,16-17,19-21H2,1-11H3/t27-,28?,33+,34+,35-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Westfalische Wilhelms-Universitat Curated by ChEMBL					Assay Description Inhibition of CYP3A4				J Nat Prod 73: 1015-21 (2010) Article DOI: 10.1021/np1000329 BindingDB Entry DOI: 10.7270/Q2H99642
					More data for this Ligand-Target Pair