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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'ATP-dependent translocase ABCB1' and Ligand = 'BDBM50221841'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50221841
PNG
((1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-(acetyloxy)-4,5,8...)
Show SMILES C[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@]2(CO)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C
Show InChI InChI=1S/C45H44O12/c1-27-25-33(53-39(48)29-17-9-5-10-18-29)36(55-41(50)31-21-13-7-14-22-31)44(26-46)38(56-42(51)32-23-15-8-16-24-32)35(54-40(49)30-19-11-6-12-20-30)34-37(52-28(2)47)45(27,44)57-43(34,3)4/h5-24,27,33-38,46H,25-26H2,1-4H3/t27-,33+,34-,35-,36+,37-,38-,44+,45-/m1/s1
PDB

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PC cid
PC sid
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Similars
Article
PubMed
 1.30E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay

J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair