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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 = 'BDBM50332671'   
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)
BDBM50332671
PNG
(CHEMBL1632434)
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]-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#6]=[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C124H206N32O37/c1-14-15-16-20-34-74(105(175)136-73(102(131)172)33-21-25-52-125)137-106(176)75(35-22-26-53-126)138-110(180)79(40-46-93(129)158)142-107(177)76(36-23-27-54-127)140-115(185)85(58-65(2)3)148-103(173)70(12)135-104(174)80(41-47-95(160)161)145-116(186)86(59-66(4)5)150-113(183)83(44-50-98(166)167)144-112(182)82(43-49-97(164)165)146-120(190)90(63-94(130)159)152-117(187)87(60-67(6)7)149-109(179)77(37-24-28-55-128)139-111(181)81(42-48-96(162)163)143-108(178)78(38-29-56-134-124(132)133)141-119(189)89(62-72-31-18-17-19-32-72)151-114(184)84(45-51-99(168)169)147-121(191)91(64-100(170)171)153-118(188)88(61-68(8)9)154-123(193)101(69(10)11)155-122(192)92-39-30-57-156(92)71(13)157/h14,17-19,31-32,65-70,73-92,101H,1,15-16,20-30,33-64,125-128H2,2-13H3,(H2,129,158)(H2,130,159)(H2,131,172)(H,135,174)(H,136,175)(H,137,176)(H,138,180)(H,139,181)(H,140,185)(H,141,189)(H,142,177)(H,143,178)(H,144,182)(H,145,186)(H,146,190)(H,147,191)(H,148,173)(H,149,179)(H,150,183)(H,151,184)(H,152,187)(H,153,188)(H,154,193)(H,155,192)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H4,132,133,134)/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