Reaction Details
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Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
Ligand
BDBM50605405
Substrate
n/a
Meas. Tech.
ChEMBL_2251327 (CHEMBL5165537)
EC50
100±n/a nM
Citation
Clark, JM; Salgado-Polo, F; Macdonald, SJF; Barrett, TN; Perrakis, A; Jamieson, C Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators. J Med Chem 65:6338-6351 (2022) [PubMed] More Info.:
Target
Name:
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
Synonyms:
ATX | Autotaxin | Autotaxin (ATX) | E-NPP 2 | ENPP2 | ENPP2_HUMAN | Ectonucleotide Pyrophosphatase/Phosphodiesterase 2 (ENPP2) | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (E-NPP2) | Extracellular lysophospholipase D | LysoPLD | PDNP2
Type:
Enzyme
Mol. Mass.:
99007.13
Organism:
Homo sapiens (Human)
Description:
Q13822
Residue:
863
Sequence:
MARRSSFQSCQIISLFTFAVGVNICLGFTAHRIKRAEGWEEGPPTVLSDSPWTNISGSCKGRCFELQEAGPPDCRCDNLCKSYTSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLARGDCCTNYQVVCKGESHWVDDDCEEIKAAECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHSPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVKAGTFFWSVVIPHERRILTILQWLTLPDHERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKIVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRSKFSNNAKYDPKAIIANLTCKKPDQHFKPYLKQHLPKRLHYANNRRIEDIHLLVERRWHVARKPLDVYKKPSGKCFFQGDHGFDNKVNSMQTVFVGYGSTFKYKTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPEEVTRPNYPGIMYLQSDFDLGCTCDDKVEPKNKLDELNKRLHTKGSTEERHLLYGRPAVLYRTRYDILYHTDFESGYSEIFLMPLWTSYTVSKQAEVSSVPDHLTSCVRPDVRVSPSFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWNYFQRVLVKKYASERNGVNVISGPIFDYDYDGLHDTEDKIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNEESCNSSEDESKWVEELMKMHTARVRDIEHLTSLDFFRKTSRSYPEILTLKTYLHTYESEI
Inhibitor
Name:
BDBM50605405
Synonyms:
CHEMBL5196449
Type:
Small organic molecule
Emp. Form.:
C35H52BF3KNO4
Mol. Mass.:
657.696
SMILES:
[K;v0+].[H][C@@]1([#6]-[#6][C@@]2([H])[#6]3-[#6@@H](-[#8])-[#6][C@]4([H])[#6]-[#6@H](-[#8])-[#6]-[#6][C@]4([#6])[C@@]3([H])[#6]-[#6][C@]12[#6])[#6@H](-[#6])-[#6]-[#6]-[#6](=O)-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#8]-c1ccc(cc1)[B-](F)(F)F |r|
Structure:
