BindingDB PrimarySearch

BDBM50241262 (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetoxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid::3-O-acetyl-11-keto-beta-boswellic acid::3-acetyl-11-keto-beta-boswellic acid::3alpha-acetoxy-11-keto-beta-boswellic acid::CHEMBL237111

SMILES: C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2[C@H]1C

InChI Key: InChIKey=HMMGKOVEOFBCAU-BCDBGHSCSA-N

Data: 14 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50241262
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
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50241262 ((3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-a...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Tuebingen Curated by ChEMBL					Assay Description Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by substrate addition measured af...				J Nat Prod 77: 1445-51 (2014) Article DOI: 10.1021/np500198g BindingDB Entry DOI: 10.7270/Q23X887B
University of Tuebingen Curated by ChEMBL					More data for this Ligand-Target Pair
Arachidonate 5-lipoxygenase (Homo sapiens (Human))	BDBM50241262 ((3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-a...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Pharmaceutical Sciences Curated by ChEMBL					Assay Description Inhibition of lipoxygenase 5 (unknown origin) product formation from endogenous substrate in Calcium and ionophore-stimulated polymorphonuclear leuko...				J Nat Prod 63: 1058-61 (2000) BindingDB Entry DOI: 10.7270/Q25H7G0S
Institute of Pharmaceutical Sciences Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Prolyl endopeptidase (Homo sapiens (Human))	BDBM50241262 ((3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-a...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	7.89E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Karachi Curated by ChEMBL					Assay Description Inhibition of prolyl endopeptidase				J Nat Prod 68: 189-93 (2005) Article DOI: 10.1021/np040142x BindingDB Entry DOI: 10.7270/Q22V2H18
University of Karachi Curated by ChEMBL					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50241262 ((3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-a...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	5.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shenyang Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition...				Eur J Med Chem 126: 910-919 (2017) BindingDB Entry DOI: 10.7270/Q23T9KGJ
Shenyang Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50241262 ((3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-a...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abdul Wali Khan University Mardan Curated by ChEMBL					Assay Description Inhibition of mPGES1 in human A549 cell microsomal membrane using pGH2 as substrate pretreated for 15 mins followed by substrate addition and measure...				Eur J Med Chem 153: 2-28 (2018) Article DOI: 10.1016/j.ejmech.2017.12.059 BindingDB Entry DOI: 10.7270/Q22R3V7F
Abdul Wali Khan University Mardan Curated by ChEMBL					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50241262 ((3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-a...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	5.04E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shenyang Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal His6-tagged human Pin1 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins follow...				Bioorg Med Chem Lett 28: 3187-3193 (2018) Article DOI: 10.1016/j.bmcl.2018.08.021 BindingDB Entry DOI: 10.7270/Q2TF011D
Shenyang Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2 (Homo sapiens (Human))	BDBM50241262 ((3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-a...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Osaka University Curated by ChEMBL					Assay Description Inhibition of human recombinant COX2 expressed in baculovirus infected sf21 cells assessed as decrease in PGE2 formation using arachidonic acid as su...				J Nat Prod 82: 3311-3320 (2019) Article DOI: 10.1021/acs.jnatprod.9b00538
Osaka University Curated by ChEMBL					More data for this Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase) (Ovis aries (Sheep))	BDBM50241262 ((3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-a...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Osaka University Curated by ChEMBL					Assay Description Inhibition of ovine recombinant COX1 assessed as decrease in formation of PGE2 using arachidonic acid as substrate preincubated for 10 mins followed ...				J Nat Prod 82: 3311-3320 (2019) Article DOI: 10.1021/acs.jnatprod.9b00538
Osaka University Curated by ChEMBL					More data for this Ligand-Target Pair
5-lipoxygenase/FLAP (Homo sapiens (Human))	BDBM50241262 ((3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-a...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3.56E+4	n/a	n/a	n/a	n/a	n/a	n/a
Osaka University Curated by ChEMBL					Assay Description Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as su...				J Nat Prod 82: 3311-3320 (2019) Article DOI: 10.1021/acs.jnatprod.9b00538
Osaka University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
15-Lipoxygenase-2 (15-LOX-2) (Homo sapiens (Human))	BDBM50241262 ((3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-a...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Osaka University Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His-tagged 15-LOX2 expressed in Escherichia coli using arachidonic acid as substrate preincubated for 5 mi...				J Nat Prod 82: 3311-3320 (2019) Article DOI: 10.1021/acs.jnatprod.9b00538
Osaka University Curated by ChEMBL					More data for this Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase) (Ovis aries (Sheep))	BDBM50241262 ((3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-a...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Osaka University Curated by ChEMBL					Assay Description Inhibition of ovine recombinant COX1 assessed as decrease in formation of PGE2 using arachidonic acid as substrate preincubated for 10 mins followed ...				J Nat Prod 82: 3311-3320 (2019) Article DOI: 10.1021/acs.jnatprod.9b00538
Osaka University Curated by ChEMBL					More data for this Ligand-Target Pair
5-lipoxygenase/FLAP (Homo sapiens (Human))	BDBM50241262 ((3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-a...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3.56E+4	n/a	n/a	n/a	n/a	n/a	n/a
Osaka University Curated by ChEMBL					Assay Description Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as su...				J Nat Prod 82: 3311-3320 (2019) Article DOI: 10.1021/acs.jnatprod.9b00538
Osaka University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
15-Lipoxygenase-2 (15-LOX-2) (Homo sapiens (Human))	BDBM50241262 ((3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-a...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Osaka University Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His-tagged 15-LOX2 expressed in Escherichia coli using arachidonic acid as substrate preincubated for 5 mi...				J Nat Prod 82: 3311-3320 (2019) Article DOI: 10.1021/acs.jnatprod.9b00538
Osaka University Curated by ChEMBL					More data for this Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2 (Homo sapiens (Human))	BDBM50241262 ((3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-a...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Osaka University Curated by ChEMBL					Assay Description Inhibition of human recombinant COX2 expressed in baculovirus infected sf21 cells assessed as decrease in PGE2 formation using arachidonic acid as su...				J Nat Prod 82: 3311-3320 (2019) Article DOI: 10.1021/acs.jnatprod.9b00538
Osaka University Curated by ChEMBL					More data for this Ligand-Target Pair