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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 = 'BDBM50332688'   
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)
BDBM50332688
PNG
(CHEMBL1630189)
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])-[#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/C125H207N31O37/c1-16-17-18-19-23-35-75(108(177)148-86(58-66(4)5)115(184)136-74(103(131)172)34-24-27-52-126)137-110(179)79(40-46-94(129)158)141-106(175)76(36-25-28-53-127)139-116(185)85(57-65(2)3)147-104(173)71(14)135-105(174)80(41-47-96(160)161)144-117(186)87(59-67(6)7)150-113(182)83(44-50-99(166)167)143-112(181)82(43-49-98(164)165)145-121(190)91(63-95(130)159)152-118(187)88(60-68(8)9)149-109(178)77(37-26-29-54-128)138-111(180)81(42-48-97(162)163)142-107(176)78(38-30-55-134-125(132)133)140-120(189)90(62-73-32-21-20-22-33-73)151-114(183)84(45-51-100(168)169)146-122(191)92(64-101(170)171)153-119(188)89(61-69(10)11)154-124(193)102(70(12)13)155-123(192)93-39-31-56-156(93)72(15)157/h16,20-22,32-33,65-71,74-93,102H,1,17-19,23-31,34-64,126-128H2,2-15H3,(H2,129,158)(H2,130,159)(H2,131,172)(H,135,174)(H,136,184)(H,137,179)(H,138,180)(H,139,185)(H,140,189)(H,141,175)(H,142,176)(H,143,181)(H,144,186)(H,145,190)(H,146,191)(H,147,173)(H,148,177)(H,149,178)(H,150,182)(H,151,183)(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)/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