Reaction Details Report a problem with these data
Target
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
Ligand
BDBM50572945
Substrate
n/a
Meas. Tech.
ChEMBL_2118581 (CHEMBL4827647)
IC50
1.4±n/a nM
Citation
 Ma, B; Zhang, L; Sun, L; Xin, Z; Kumaravel, G; Marcotte, D; Chodaparambil, JV; Wang, Q; Wehr, A; Jing, J; Hong, VS; Wang, T; Huang, C; Shao, Z; Mi, S Discovery of Potent Selective Nonzinc Binding Autotaxin Inhibitor BIO-32546. ACS Med Chem Lett 12:1124-1129 (2021) [PubMed]  Article 
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:
BDBM50572945
Synonyms:
CHEMBL4850429
Type:
Small organic molecule
Emp. Form.:
C28H34F3NO3
Mol. Mass.:
489.5697
SMILES:
C[C@H](N1C2CCC1CC(C2)C(O)=O)c1ccc2ccc(O[C@@H]3CC[C@H](C)CC3)c(c2c1)C(F)(F)F |r,wU:21.22,24.26,1.0,(16.92,-51.39,;16.87,-49.85,;18.15,-49,;19.53,-49.7,;20.11,-48.63,;19.58,-47.39,;18.06,-47.47,;19.35,-46.63,;20.73,-47.32,;20.81,-48.86,;22.01,-46.48,;21.93,-44.94,;23.39,-47.17,;15.54,-49.09,;15.53,-47.54,;14.19,-46.78,;12.87,-47.55,;11.53,-46.79,;10.2,-47.56,;10.2,-49.1,;8.86,-49.87,;7.53,-49.1,;7.54,-47.55,;6.22,-46.78,;4.88,-47.55,;3.55,-46.77,;4.87,-49.09,;6.21,-49.87,;11.53,-49.88,;12.87,-49.1,;14.2,-49.86,;11.54,-51.42,;10.21,-52.19,;12.87,-52.18,;11.53,-52.95,)|
Structure:
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