BDBM50375599 DEOXYCHOLATE::Deoxycholic Acid::KYBELLA

SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

InChI Key: InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-N

Data: 3 KI  2 IC50  2 Kd  4 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 11 hits for monomerid = 50375599   

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
Ileal bile acid transporter/bile acid cotransporter (Homo sapiens (Human))	BDBM50375599 (DEOXYCHOLATE | Deoxycholic Acid | KYBELLA) Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	6.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Taurocholate uptake in ASBT-expressing COS cells				Am J Physiol 274: 157-69 (1998) Article DOI: 10.1152/ajpgi.1998.274.1.G157 BindingDB Entry DOI: 10.7270/Q2B859C1
					More data for this Ligand-Target Pair
Ileal bile acid transporter/bile acid cotransporter (Homo sapiens (Human))	BDBM50375599 (DEOXYCHOLATE | Deoxycholic Acid | KYBELLA) Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	6.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Taurocholate uptake in ASBT-expressing COS cells				Am J Physiol 274: 157-69 (1998) Article DOI: 10.1152/ajpgi.1998.274.1.G157 BindingDB Entry DOI: 10.7270/Q2B859C1
					More data for this Ligand-Target Pair
Organic anion-transporting polypeptide 1D1 (Oatp1d1) (Danio rerio (Zebrafish))	BDBM50375599 (DEOXYCHOLATE | Deoxycholic Acid | KYBELLA) Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1	GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	9.94E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rudjer Boskovic Institute					Assay Description In the inhibition experiments, the cells were preincubated for 20 s with test compounds, followed by a 5-min incubation with [3H]E3S (5 nM) or 30-min...				J Biol Chem 288: 33894-911 (2013) Article DOI: 10.1074/jbc.M113.518506 BindingDB Entry DOI: 10.7270/Q29Z93RK
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50375599 (DEOXYCHOLATE | Deoxycholic Acid | KYBELLA) Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a
University of Wisconsin Curated by ChEMBL					Assay Description Agonist activity at VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as SRC1 coactivator peptide recruitment after 16 hrs by ...				Eur J Med Chem 109: 238-46 (2016) BindingDB Entry DOI: 10.7270/Q21N82ZW
					More data for this Ligand-Target Pair
Bile acid receptor FXR (Homo sapiens (Human))	BDBM50375599 (DEOXYCHOLATE | Deoxycholic Acid | KYBELLA) Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	4.50E+4	n/a	n/a	n/a	n/a
University of Perugia Curated by ChEMBL					Assay Description Agonist activity at GST-tagged FXR-LBD (unknown origin) assessed as biotin-labeled SRC-1 recruitment after 30 mins by Alpha Screen assay				Eur J Med Chem 144: 349-358 (2018) Article DOI: 10.1016/j.ejmech.2017.12.034 BindingDB Entry DOI: 10.7270/Q2R213XV
					More data for this Ligand-Target Pair
Steroid Delta-isomerase (Pseudomonas putida)	BDBM50375599 (DEOXYCHOLATE | Deoxycholic Acid | KYBELLA) Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid UniChem Similars	DrugBank Article PubMed	n/a	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry				J Med Chem 56: 2155-9 (2013) Article DOI: 10.1021/jm301603n BindingDB Entry DOI: 10.7270/Q2PR7X98
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50375599 (DEOXYCHOLATE | Deoxycholic Acid | KYBELLA) Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.25E+3	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in CHO cells by luciferase assay				J Med Chem 51: 1831-41 (2008) Article DOI: 10.1021/jm7015864 BindingDB Entry DOI: 10.7270/Q2222VNJ
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50375599 (DEOXYCHOLATE | Deoxycholic Acid | KYBELLA) Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin Curated by ChEMBL					Assay Description Agonist activity at human VP16 tagged-VDR-LBD after 16 hrs by luciferase reporter gene based transcription assay				Eur J Med Chem 109: 238-46 (2016) BindingDB Entry DOI: 10.7270/Q21N82ZW
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50375599 (DEOXYCHOLATE | Deoxycholic Acid | KYBELLA) Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a
University of Wisconsin Curated by ChEMBL					Assay Description Antagonist activity against VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of 1,25-dihydroxyvitamin D3-induce...				Eur J Med Chem 109: 238-46 (2016) BindingDB Entry DOI: 10.7270/Q21N82ZW
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50375599 (DEOXYCHOLATE | Deoxycholic Acid | KYBELLA) Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin Curated by ChEMBL					Assay Description Antagonist activity against VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of 1,25-dihydroxyvitamin D3-induce...				Eur J Med Chem 109: 238-46 (2016) BindingDB Entry DOI: 10.7270/Q21N82ZW
					More data for this Ligand-Target Pair
Steroid Delta-isomerase (Pseudomonas putida)	BDBM50375599 (DEOXYCHOLATE | Deoxycholic Acid | KYBELLA) Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid UniChem Similars	DrugBank Article PubMed	n/a	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Binding affinity to Pseudomonas putida KSI by surface plasmon resonance analysis				J Med Chem 56: 2155-9 (2013) Article DOI: 10.1021/jm301603n BindingDB Entry DOI: 10.7270/Q2PR7X98
					More data for this Ligand-Target Pair