BindingDB PrimarySearch

BDBM20192 (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol::cholesterol

SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

InChI Key: InChIKey=HVYWMOMLDIMFJA-DPAQBDIFSA-N

Data: 5 IC50 6 Kd 1 EC50 1 Other

PDB links: 407 PDB IDs match this monomer. 7 PDB IDs contain this monomer as substructures. 4 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 20192
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Oxysterols receptor LXR-alpha (Homo sapiens (Human))	BDBM20192 ((1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	7.5	22
Dartmouth College					Assay Description The LXR LiSA measures the ligand-dependent recruitment of a 25 amino acid fragment of the steroid receptor coactivator 1 (SRC1) to the ligand-binding...				J Med Chem 44: 886-97 (2001) Article DOI: 10.1021/jm0004749 BindingDB Entry DOI: 10.7270/Q2Z899P5
Dartmouth College					More data for this Ligand-Target Pair
Cytochrome P450 125 (CYP125) (Mycobacterium tuberculosis)	BDBM20192 ((1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a
Manchester Interdisciplinary Biocentre					Assay Description Substrate and ligand binding assay using UV- visible absorbance analysis of CYP142 was done on a Cary UV-50 UV-visible scanning spectrophotometer (Va...				J Biol Chem 285: 38270-82 (2010) Article DOI: 10.1074/jbc.M110.164293 BindingDB Entry DOI: 10.7270/Q2251GR0
Manchester Interdisciplinary Biocentre					More data for this Ligand-Target Pair				3D Structure (docked)
Cytochrome P450 142 (CYP142) (Mycobacterium tuberculosis)	BDBM20192 ((1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a
Manchester Interdisciplinary Biocentre					Assay Description Substrate and ligand binding assay using UV- visible absorbance analysis of CYP142 was done on a Cary UV-50 UV-visible scanning spectrophotometer (Va...				J Biol Chem 285: 38270-82 (2010) Article DOI: 10.1074/jbc.M110.164293 BindingDB Entry DOI: 10.7270/Q2251GR0
Manchester Interdisciplinary Biocentre					More data for this Ligand-Target Pair
Tryptophan-rich sensory protein/translocator protein (TSPO) (Fremyella diplosiphon (Cyanobacterium))	BDBM20192 ((1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-...) Show SMILES Show InChI	UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	1.75E+5	n/a	n/a	n/a	n/a	n/a
Michigan State University					Assay Description Tryptophan fluorescence measurements were performed with purified FdTSPO1 protein and ligand essentially as described by Li et al.; 2.5 μM prote...				Biochemistry 56: 73-84 (2017) Article DOI: 10.1021/acs.biochem.6b01019 BindingDB Entry DOI: 10.7270/Q2F47N0J
Michigan State University					More data for this Ligand-Target Pair
Tryptophan-rich sensory protein/translocator protein (TSPO) (Fremyella diplosiphon (Cyanobacterium))	BDBM20192 ((1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-...) Show SMILES Show InChI	UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	2.02E+5	n/a	n/a	n/a	n/a	n/a
Michigan State University					Assay Description Tryptophan fluorescence measurements were performed with purified FdTSPO1 protein and ligand essentially as described by Li et al.; 2.5 μM prote...				Biochemistry 56: 73-84 (2017) Article DOI: 10.1021/acs.biochem.6b01019 BindingDB Entry DOI: 10.7270/Q2F47N0J
Michigan State University					More data for this Ligand-Target Pair
OSBP-related protein 4 (ORP4L) (Homo sapiens (Human))	BDBM20192 ((1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-...) Show SMILES Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	68	n/a	n/a	n/a	7.4	20
Dalhousie University					Assay Description Recombinant OSBP, ORP4L, or ORP4S (8 pmol) was incubated in 75 μl of binding buffer (10 mM HEPES (pH 7.4), 150 mM KCl, 2% (w/v) polyvinyl alcohol)...				J Biol Chem 289: 15705-17 (2014) Article DOI: 10.1074/jbc.M114.571216 BindingDB Entry DOI: 10.7270/Q2N29VTQ
Dalhousie University					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC) (Homo sapiens (Human))	BDBM20192 ((1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	20	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Agonist activity at 6xHis tagged human RORgammat LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) assessed as biotinylated SRC1-2 p...				J Med Chem 61: 5794-5804 (2018) Article DOI: 10.1021/acs.jmedchem.7b01314 BindingDB Entry DOI: 10.7270/Q2M32Z85
Fudan University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA polymerase (alpha/delta/epsilon) (Homo sapiens (Human))	BDBM20192 ((1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-...) Show SMILES Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Frontier Research Center for Genome & Drug Discovery Curated by ChEMBL					Assay Description Inhibitory concentration against human DNA polymerase alpha incubated with 0.05 units				J Med Chem 47: 4971-4 (2004) Article DOI: 10.1021/jm030553v BindingDB Entry DOI: 10.7270/Q2RN37BH
					More data for this Ligand-Target Pair
DNA polymerase beta (Rattus norvegicus)	BDBM20192 ((1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Frontier Research Center for Genome & Drug Discovery Curated by ChEMBL					Assay Description Inhibitory concentration against rat DNA polymerase beta incubated with 0.05 units				J Med Chem 47: 4971-4 (2004) Article DOI: 10.1021/jm030553v BindingDB Entry DOI: 10.7270/Q2RN37BH
					More data for this Ligand-Target Pair
P-glycoprotein 1 (Homo sapiens (Human))	BDBM20192 ((1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	8.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description TP_TRANSPORTER: increase in Daunorubicn intracellular accumulation (Daunorubicin: ? uM) in NIH-G185 cells				Biochem Biophys Res Commun 276: 909-16 (2000) Article DOI: 10.1006/bbrc.2000.3554 BindingDB Entry DOI: 10.7270/Q2862HR0
Schering-Plough Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Sterol 14α-demethylase (CYP51) (Homo sapiens (Human))	BDBM20192 ((1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
ACT LLC Curated by ChEMBL					Assay Description Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay				Drug Metab Dispos 35: 493-500 (2007) Article DOI: 10.1124/dmd.106.013888 BindingDB Entry DOI: 10.7270/Q2DF6S2H
ACT LLC Curated by ChEMBL					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM20192 ((1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>4.27E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Basel Curated by ChEMBL					Assay Description Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)				J Med Chem 48: 5666-74 (2005) Article DOI: 10.1021/jm050403f BindingDB Entry DOI: 10.7270/Q2TM7CBZ
University of Basel Curated by ChEMBL					More data for this Ligand-Target Pair
OSBP-related protein 4 (ORP4S) (Homo sapiens (Human))	BDBM20192 ((1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-...) Show SMILES Show InChI	GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	60	n/a	n/a	n/a	7.4	20
Dalhousie University					Assay Description Recombinant OSBP, ORP4L, or ORP4S (8 pmol) was incubated in 75 μl of binding buffer (10 mM HEPES (pH 7.4), 150 mM KCl, 2% (w/v) polyvinyl alcohol)...				J Biol Chem 289: 15705-17 (2014) Article DOI: 10.1074/jbc.M114.571216 BindingDB Entry DOI: 10.7270/Q2N29VTQ
Dalhousie University					More data for this Ligand-Target Pair