BDBM50285551 3-Carboxy-2-hexadecyl-3-hydroxy-pentanedioic acid::Agaric acid::CHEMBL78764

SMILES: CCCCCCCCCCCCCCCCC(C(O)=O)C(O)(CC(O)=O)C(O)=O

InChI Key: InChIKey=HZLCGUXUOFWCCN-UHFFFAOYSA-N

Data: 7 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 8 hits for monomerid = 50285551   

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
Squalene synthetase (Rattus norvegicus)	BDBM50285551 (3-Carboxy-2-hexadecyl-3-hydroxy-pentanedioic acid ...) Show SMILES CCCCCCCCCCCCCCCCC(C(O)=O)C(O)(CC(O)=O)C(O)=O Show InChI InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against rat squalene synthase				Bioorg Med Chem Lett 5: 2403-2408 (1995) Article DOI: 10.1016/0960-894X(95)00419-T BindingDB Entry DOI: 10.7270/Q2NK3F0W
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50285551 (3-Carboxy-2-hexadecyl-3-hydroxy-pentanedioic acid ...) Show SMILES CCCCCCCCCCCCCCCCC(C(O)=O)C(O)(CC(O)=O)C(O)=O Show InChI InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.35E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health					Assay Description The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...				bioRxiv (2020) Article DOI: 10.1101/2020.07.17.207019 BindingDB Entry DOI: 10.7270/Q20G3NJM
					More data for this Ligand-Target Pair
60 kDa chaperonin (Escherichia coli)	BDBM50285551 (3-Carboxy-2-hexadecyl-3-hydroxy-pentanedioic acid ...) Show SMILES CCCCCCCCCCCCCCCCC(C(O)=O)C(O)(CC(O)=O)C(O)=O Show InChI InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>2.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of ATPase activity of Escherichia coli GroEL expressed in Escherichia coliDH5alpha incubated for 60 mins using ATP by spectrometric analys...				Bioorg Med Chem Lett 29: 1106-1112 (2019) Article DOI: 10.1016/j.bmcl.2019.02.028
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50285551 (3-Carboxy-2-hexadecyl-3-hydroxy-pentanedioic acid ...) Show SMILES CCCCCCCCCCCCCCCCC(C(O)=O)C(O)(CC(O)=O)C(O)=O Show InChI InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars		n/a	n/a	2.35E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
10 kDa chaperonin (Escherichia coli)	BDBM50285551 (3-Carboxy-2-hexadecyl-3-hydroxy-pentanedioic acid ...) Show SMILES CCCCCCCCCCCCCCCCC(C(O)=O)C(O)(CC(O)=O)C(O)=O Show InChI InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed a...				Bioorg Med Chem Lett 29: 1106-1112 (2019) Article DOI: 10.1016/j.bmcl.2019.02.028
					More data for this Ligand-Target Pair
Thiosulfate sulfurtransferase (Homo sapiens)	BDBM50285551 (3-Carboxy-2-hexadecyl-3-hydroxy-pentanedioic acid ...) Show SMILES CCCCCCCCCCCCCCCCC(C(O)=O)C(O)(CC(O)=O)C(O)=O Show InChI InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric ...				Bioorg Med Chem Lett 29: 1106-1112 (2019) Article DOI: 10.1016/j.bmcl.2019.02.028
					More data for this Ligand-Target Pair
HSP60/HSP10 (Homo sapiens)	BDBM50285551 (3-Carboxy-2-hexadecyl-3-hydroxy-pentanedioic acid ...) Show SMILES CCCCCCCCCCCCCCCCC(C(O)=O)C(O)(CC(O)=O)C(O)=O Show InChI InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Roset...				Bioorg Med Chem Lett 29: 1106-1112 (2019) Article DOI: 10.1016/j.bmcl.2019.02.028
					More data for this Ligand-Target Pair
10 kDa chaperonin (Escherichia coli)	BDBM50285551 (3-Carboxy-2-hexadecyl-3-hydroxy-pentanedioic acid ...) Show SMILES CCCCCCCCCCCCCCCCC(C(O)=O)C(O)(CC(O)=O)C(O)=O Show InChI InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed ...				Bioorg Med Chem Lett 29: 1106-1112 (2019) Article DOI: 10.1016/j.bmcl.2019.02.028
					More data for this Ligand-Target Pair