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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Fatty acid synthase' and Ligand = 'BDBM50394660'   
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
Fatty acid synthase


(Homo sapiens (Human))
BDBM50394660
PNG
(CHEMBL2165409)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C57H97N17O19/c1-6-29(4)44(71-46(82)31(59)16-20-42(78)79)53(89)72-45(30(5)75)55(91)74-25-11-15-39(74)52(88)67-34(18-21-43(80)81)48(84)65-32(12-7-8-22-58)47(83)70-37(27-41(61)77)54(90)73-24-10-14-38(73)51(87)66-33(17-19-40(60)76)49(85)69-36(26-28(2)3)50(86)68-35(56(92)93)13-9-23-64-57(62)63/h28-39,44-45,75H,6-27,58-59H2,1-5H3,(H2,60,76)(H2,61,77)(H,65,84)(H,66,87)(H,67,88)(H,68,86)(H,69,85)(H,70,83)(H,71,82)(H,72,89)(H,78,79)(H,80,81)(H,92,93)(H4,62,63,64)/t29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,44-,45-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FASN thioesterase domain


J Med Chem 54: 5615-38 (2011)


Article DOI: 10.1021/jm2005805
BindingDB Entry DOI: 10.7270/Q21N8261
More data for this
Ligand-Target Pair
Fatty acid synthase


(Gallus gallus (Chicken))
BDBM50394660
PNG
(CHEMBL2165409)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C57H97N17O19/c1-6-29(4)44(71-46(82)31(59)16-20-42(78)79)53(89)72-45(30(5)75)55(91)74-25-11-15-39(74)52(88)67-34(18-21-43(80)81)48(84)65-32(12-7-8-22-58)47(83)70-37(27-41(61)77)54(90)73-24-10-14-38(73)51(87)66-33(17-19-40(60)76)49(85)69-36(26-28(2)3)50(86)68-35(56(92)93)13-9-23-64-57(62)63/h28-39,44-45,75H,6-27,58-59H2,1-5H3,(H2,60,76)(H2,61,77)(H,65,84)(H,66,87)(H,67,88)(H,68,86)(H,69,85)(H,70,83)(H,71,82)(H,72,89)(H,78,79)(H,80,81)(H,92,93)(H4,62,63,64)/t29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,44-,45-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.70E+4n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of chicken liver FASN ketoreductase activity


J Med Chem 54: 5615-38 (2011)


Article DOI: 10.1021/jm2005805
BindingDB Entry DOI: 10.7270/Q21N8261
More data for this
Ligand-Target Pair