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BDBM50275949 (4R,13S,19R,28R)-7,9,22,24-tetrabromo-14,14,29,29-tetramethyl-11,15,27,30-tetraoxaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{5,10}.0^{19,28}.0^{20,25}]triaconta-1(18),3(16),5(10),6,8,20(25),21,23-octaene-2,17-dione::CHEMBL450130

SMILES: CC1(C)OC2=C([C@@H]3[C@H]1COc1c(Br)cc(Br)cc31)C(=O)C1=C([C@@H]3[C@@H](OCc4c(Br)cc(Br)cc34)C(C)(C)O1)C2=O

InChI Key: InChIKey=IJWMZDYBFAUURF-CWHPDUKHSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50275949   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
P-glycoprotein 1


(Homo sapiens (Human))		BDBM50275949
PNG
((4R,13S,19R,28R)-7,9,22,24-tetrabromo-14,14,29,29-...)
Show SMILES CC1(C)OC2=C([C@@H]3[C@H]1COc1c(Br)cc(Br)cc31)C(=O)C1=C([C@@H]3[C@@H](OCc4c(Br)cc(Br)cc34)C(C)(C)O1)C2=O |r,c:4,t:23|
Show InChI InChI=1S/C30H24Br4O6/c1-29(2)16-10-37-25-14(6-12(32)8-18(25)34)19(16)21-23(35)27-22(24(36)26(21)39-29)20-13-5-11(31)7-17(33)15(13)9-38-28(20)30(3,4)40-27/h5-8,16,19-20,28H,9-10H2,1-4H3/t16-,19+,20-,28-/m1/s1
PDB

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Similars
Article
PubMed
 1.01E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Orgánica Antonio González

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 overexpressed in mouse NIH/3T3 cells assessed as daunorubicin accumulation by flow cytometry

J Med Chem 51: 7132-43 (2009)


Article DOI: 10.1021/jm800403b
BindingDB Entry DOI: 10.7270/Q2TB16R7
More data for this
Ligand-Target Pair