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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Phospholipid-transporting ATPase ABCA1' and Ligand = 'BDBM50332687'   
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
Phospholipid-transporting ATPase ABCA1


(Mus musculus)
BDBM50332687
PNG
(CHEMBL1630188)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#6])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](-[#6])=O)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C125H208N32O37/c1-14-15-16-17-21-35-75(106(176)139-76(36-23-27-54-127)107(177)143-80(41-47-94(130)159)111(181)140-77(37-24-28-55-128)109(179)149-86(59-66(2)3)116(186)137-74(103(132)173)34-22-26-53-126)138-104(174)71(12)136-105(175)81(42-48-96(161)162)146-117(187)87(60-67(4)5)151-114(184)84(45-51-99(167)168)145-113(183)83(44-50-98(165)166)147-121(191)91(64-95(131)160)153-118(188)88(61-68(6)7)150-110(180)78(38-25-29-56-129)141-112(182)82(43-49-97(163)164)144-108(178)79(39-30-57-135-125(133)134)142-120(190)90(63-73-32-19-18-20-33-73)152-115(185)85(46-52-100(169)170)148-122(192)92(65-101(171)172)154-119(189)89(62-69(8)9)155-124(194)102(70(10)11)156-123(193)93-40-31-58-157(93)72(13)158/h14,18-20,32-33,66-71,74-93,102H,1,15-17,21-31,34-65,126-129H2,2-13H3,(H2,130,159)(H2,131,160)(H2,132,173)(H,136,175)(H,137,186)(H,138,174)(H,139,176)(H,140,181)(H,141,182)(H,142,190)(H,143,177)(H,144,178)(H,145,183)(H,146,187)(H,147,191)(H,148,192)(H,149,179)(H,150,180)(H,151,184)(H,152,185)(H,153,188)(H,154,189)(H,155,194)(H,156,193)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H4,133,134,135)/t71-,74-,75+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,102-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs


Bioorg Med Chem 18: 8669-78 (2010)


Article DOI: 10.1016/j.bmc.2010.09.074
BindingDB Entry DOI: 10.7270/Q2H41RP3
More data for this
Ligand-Target Pair