Reaction Details Report a problem with these data
Target
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
Ligand
BDBM50572940
Substrate
n/a
Meas. Tech.
ChEMBL_2118581 (CHEMBL4827647)
IC50
38±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:
BDBM50572940
Synonyms:
CHEMBL4868783
Type:
Small organic molecule
Emp. Form.:
C28H34F3NO3
Mol. Mass.:
489.5697
SMILES:
C[C@H]1CC[C@H](CC1)Oc1ccc2cc(CN3C4CCCC3CC(C4)C(O)=O)ccc2c1C(F)(F)F |r,wU:4.7,1.0,(28.35,-20.89,;29.68,-21.67,;31.02,-20.91,;32.34,-21.68,;32.34,-23.23,;31.01,-23.99,;29.67,-23.21,;33.67,-24,;35,-23.23,;35,-21.68,;36.33,-20.91,;37.67,-21.68,;38.99,-20.9,;40.33,-21.66,;41.66,-20.89,;43,-21.65,;43,-23.19,;44.54,-23.19,;43.76,-21.85,;45.08,-22.19,;44.32,-20.87,;45.66,-21.64,;45.67,-23.18,;44.33,-23.95,;47,-23.94,;48.33,-23.17,;47,-25.48,;40.34,-23.21,;39.01,-23.99,;37.67,-23.22,;36.34,-24,;36.34,-25.54,;35.01,-26.31,;37.68,-26.31,;36.33,-27.07,)|
Structure:
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