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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 = 'BDBM50332670'   
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)
BDBM50332670
PNG
(CHEMBL1632433)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#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](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#6]=[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C124H205N31O37/c1-16-17-18-22-34-74(107(176)147-85(57-65(4)5)114(183)135-73(102(130)171)33-23-26-51-125)136-109(178)78(39-45-93(128)157)140-105(174)75(35-24-27-52-126)138-115(184)84(56-64(2)3)146-103(172)70(14)134-104(173)79(40-46-95(159)160)143-116(185)86(58-66(6)7)149-112(181)82(43-49-98(165)166)142-111(180)81(42-48-97(163)164)144-120(189)90(62-94(129)158)151-117(186)87(59-67(8)9)148-108(177)76(36-25-28-53-127)137-110(179)80(41-47-96(161)162)141-106(175)77(37-29-54-133-124(131)132)139-119(188)89(61-72-31-20-19-21-32-72)150-113(182)83(44-50-99(167)168)145-121(190)91(63-100(169)170)152-118(187)88(60-68(10)11)153-123(192)101(69(12)13)154-122(191)92-38-30-55-155(92)71(15)156/h16,19-21,31-32,64-70,73-92,101H,1,17-18,22-30,33-63,125-127H2,2-15H3,(H2,128,157)(H2,129,158)(H2,130,171)(H,134,173)(H,135,183)(H,136,178)(H,137,179)(H,138,184)(H,139,188)(H,140,174)(H,141,175)(H,142,180)(H,143,185)(H,144,189)(H,145,190)(H,146,172)(H,147,176)(H,148,177)(H,149,181)(H,150,182)(H,151,186)(H,152,187)(H,153,192)(H,154,191)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H4,131,132,133)/t70-,73-,74+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,101-/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