Reaction Details Report a problem with these data
Target
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
Ligand
BDBM232961
Substrate
n/a
Meas. Tech.
Inhibition Assay
pH
9±n/a
IC50
3.8±n/a nM
Comments
extracted
Citation
 Ohata, A; Nakatani, S; Sugiyama, T; Morimoto, T Tetrahydrocarboline derivative US Patent  US9353113 Publication Date 5/31/2016 
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:
BDBM232961
Synonyms:
US9353113, 10(5)
Type:
Small Organic Molecule
Emp. Form.:
C25H27F3N4O3S
Mol. Mass.:
520.567
SMILES:
C[C@@]1(CC[C@H](CC(=O)N2CCc3c(C2)n(Cc2cnc(s2)C(F)(F)F)c2ncccc32)CC1)C(O)=O |r,wU:1.37,wD:1.0,4.4,(15.81,1.04,;14.45,.31,;13.42,-.83,;11.91,-.51,;11.44,.95,;9.93,1.27,;8.9,.13,;9.37,-1.34,;7.39,.45,;6.92,1.91,;5.41,2.23,;4.38,1.09,;4.86,-.37,;6.36,-.69,;3.61,-1.28,;3.61,-2.82,;4.94,-3.59,;6.35,-2.96,;7.38,-4.11,;6.61,-5.44,;5.1,-5.12,;7.24,-6.85,;7.86,-8.26,;5.83,-7.47,;8.64,-6.22,;2.36,-.37,;.86,-.69,;-.17,.45,;.3,1.91,;1.81,2.23,;2.84,1.09,;12.47,2.1,;13.97,1.78,;15.4,-.9,;16.92,-.69,;14.82,-2.33,)|
Structure:
Search PDB for entries with ligand similarity: