BDBM50418089 LIMONIN::Limonin

SMILES: [H][C@]12O[C@@]11[C@@](C)(CC[C@]3([H])[C@@]45COC(=O)C[C@]4([H])OC(C)(C)[C@]5([H])CC(=O)[C@@]13C)[C@@H](OC2=O)c1ccoc1

InChI Key: InChIKey=BEAROWPOUPFNRD-HEZIXOHUSA-N

Data: 1 KI  4 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 5 hits for monomerid = 50418089   

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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50418089 (LIMONIN | Limonin) Show SMILES [H][C@]12O[C@@]11[C@@](C)(CC[C@]3([H])[C@@]45COC(=O)C[C@]4([H])OC(C)(C)[C@]5([H])CC(=O)[C@@]13C)[C@@H](OC2=O)c1ccoc1 |r| Show InChI InChI=1S/C27H32O7/c1-23(2)18-11-19(29)25(4)17(26(18)13-32-21(30)12-20(26)33-23)7-8-24(3)14(16-6-5-9-31-16)10-15(28)22-27(24,25)34-22/h5-6,9,14,17-18,20,22H,7-8,10-13H2,1-4H3/t14-,17-,18-,20+,22+,24-,25-,26+,27+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	PubMed	2.32E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formaldehyde production from (N-methyl-14C)-erythromycin				Curr Drug Metab 6: 413-54 (2005) BindingDB Entry DOI: 10.7270/Q2VQ33X3
					More data for this Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1 (Homo sapiens (Human))	BDBM50418089 (LIMONIN | Limonin) Show SMILES [H][C@]12O[C@@]11[C@@](C)(CC[C@]3([H])[C@@]45COC(=O)C[C@]4([H])OC(C)(C)[C@]5([H])CC(=O)[C@@]13C)[C@@H](OC2=O)c1ccoc1 |r| Show InChI InChI=1S/C27H32O7/c1-23(2)18-11-19(29)25(4)17(26(18)13-32-21(30)12-20(26)33-23)7-8-24(3)14(16-6-5-9-31-16)10-15(28)22-27(24,25)34-22/h5-6,9,14,17-18,20,22H,7-8,10-13H2,1-4H3/t14-,17-,18-,20+,22+,24-,25-,26+,27+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.91E+4	n/a	n/a	n/a	n/a	n/a	n/a
Central University of Punjab Curated by ChEMBL					Assay Description Inhibition of P-gp in human Caco2 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in doxorubicin IC50 at 2....				Eur J Med Chem 176: 268-291 (2019) Article DOI: 10.1016/j.ejmech.2019.05.027
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50418089 (LIMONIN | Limonin) Show SMILES [H][C@]12O[C@@]11[C@@](C)(CC[C@]3([H])[C@@]45COC(=O)C[C@]4([H])OC(C)(C)[C@]5([H])CC(=O)[C@@]13C)[C@@H](OC2=O)c1ccoc1 |r| Show InChI InChI=1S/C27H32O7/c1-23(2)18-11-19(29)25(4)17(26(18)13-32-21(30)12-20(26)33-23)7-8-24(3)14(16-6-5-9-31-16)10-15(28)22-27(24,25)34-22/h5-6,9,14,17-18,20,22H,7-8,10-13H2,1-4H3/t14-,17-,18-,20+,22+,24-,25-,26+,27+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>4.25E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois Curated by ChEMBL					Assay Description Inhibition of HIV1 RT				J Nat Prod 54: 143-54 Article DOI: 10.1021/np50073a012 BindingDB Entry DOI: 10.7270/Q2NK3HTG
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50418089 (LIMONIN | Limonin) Show SMILES [H][C@]12O[C@@]11[C@@](C)(CC[C@]3([H])[C@@]45COC(=O)C[C@]4([H])OC(C)(C)[C@]5([H])CC(=O)[C@@]13C)[C@@H](OC2=O)c1ccoc1 |r| Show InChI InChI=1S/C27H32O7/c1-23(2)18-11-19(29)25(4)17(26(18)13-32-21(30)12-20(26)33-23)7-8-24(3)14(16-6-5-9-31-16)10-15(28)22-27(24,25)34-22/h5-6,9,14,17-18,20,22H,7-8,10-13H2,1-4H3/t14-,17-,18-,20+,22+,24-,25-,26+,27+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
University of Rome Tor Vergata Curated by ChEMBL					Assay Description Inhibition of HIV1 3B reverse transcriptase activity				Bioorg Med Chem 19: 2084-9 (2011) Article DOI: 10.1016/j.bmc.2011.01.024 BindingDB Entry DOI: 10.7270/Q2CN76Q4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50418089 (LIMONIN | Limonin) Show SMILES [H][C@]12O[C@@]11[C@@](C)(CC[C@]3([H])[C@@]45COC(=O)C[C@]4([H])OC(C)(C)[C@]5([H])CC(=O)[C@@]13C)[C@@H](OC2=O)c1ccoc1 |r| Show InChI InChI=1S/C27H32O7/c1-23(2)18-11-19(29)25(4)17(26(18)13-32-21(30)12-20(26)33-23)7-8-24(3)14(16-6-5-9-31-16)10-15(28)22-27(24,25)34-22/h5-6,9,14,17-18,20,22H,7-8,10-13H2,1-4H3/t14-,17-,18-,20+,22+,24-,25-,26+,27+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
University of Rome Tor Vergata Curated by ChEMBL					Assay Description Inhibition of HIV1 3B reverse transcriptase activity infected in human H9 cells assessed as level of p24 antigen				Bioorg Med Chem 19: 2084-9 (2011) Article DOI: 10.1016/j.bmc.2011.01.024 BindingDB Entry DOI: 10.7270/Q2CN76Q4
					More data for this Ligand-Target Pair