Reaction Details Report a problem with these data
Target
Solute carrier family 22 member 8
Ligand
BDBM50305842
Substrate
n/a
Meas. Tech.
ChEMBL_1552528 (CHEMBL3762006)
IC50
6000±n/a nM
Citation
 Ruminski, PG; Massa, M; Strohbach, J; Hanau, CE; Schmidt, M; Scholten, JA; Fletcher, TR; Hamper, BC; Carroll, JN; Shieh, HS; Caspers, N; Collins, B; Grapperhaus, M; Palmquist, KE; Collins, J; Baldus, JE; Hitchcock, J; Kleine, HP; Rogers, MD; McDonald, J; Munie, GE; Messing, DM; Portolan, S; Whiteley, LO; Sunyer, T; Schnute, ME Discovery of N-(4-Fluoro-3-methoxybenzyl)-6-(2-(((2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl)methyl)-2H-tetrazol-5-yl)-2-methylpyrimidine-4-carboxamide. A Highly Selective and Orally Bioavailable Matrix Metalloproteinase-13 Inhibitor for the Potential Treatment of Osteoarthritis. J Med Chem 59:313-27 (2016) [PubMed]  Article 
Target
Name:
Solute carrier family 22 member 8
Synonyms:
OAT3 | Organic anion transporter 3 | S22A8_HUMAN | SLC22A8 | hOAT3
Type:
PROTEIN
Mol. Mass.:
59870.13
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1486920
Residue:
542
Sequence:
MTFSEILDRVGSMGHFQFLHVAILGLPILNMANHNLLQIFTAATPVHHCRPPHNASTGPWVLPMGPNGKPERCLRFVHPPNASLPNDTQRAMEPCLDGWVYNSTKDSIVTEWDLVCNSNKLKEMAQSIFMAGILIGGLVLGDLSDRFGRRPILTCSYLLLAASGSGAAFSPTFPIYMVFRFLCGFGISGITLSTVILNVEWVPTRMRAIMSTALGYCYTFGQFILPGLAYAIPQWRWLQLTVSIPFFVFFLSSWWTPESIRWLVLSGKSSKALKILRRVAVFNGKKEEGERLSLEELKLNLQKEISLAKAKYTASDLFRIPMLRRMTFCLSLAWFATGFAYYSLAMGVEEFGVNLYILQIIFGGVDVPAKFITILSLSYLGRHTTQAAALLLAGGAILALTFVPLDLQTVRTVLAVFGKGCLSSSFSCLFLYTSELYPTVIRQTGMGVSNLWTRVGSMVSPLVKITGEVQPFIPNIIYGITALLGGSAALFLPETLNQPLPETIEDLENWSLRAKKPKQEPEVEKASQRIPLQPHGPGLGSS
  
Inhibitor
Name:
BDBM50305842
Synonyms:
CHEMBL603656 | trans-4-((5-(2-(4-fluorobenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)cyclohexanecarboxylic acid
Type:
Small organic molecule
Emp. Form.:
C23H25FN6O3
Mol. Mass.:
452.4814
SMILES:
Cc1cc(cc(n1)C(=O)NCc1ccc(F)cc1)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:26.31,wD:23.24,(30.11,-12.24,;29.32,-10.92,;30.07,-9.57,;29.28,-8.26,;27.74,-8.27,;26.98,-9.62,;27.77,-10.94,;25.44,-9.64,;24.69,-10.98,;24.66,-8.31,;23.12,-8.33,;22.33,-7.01,;23.08,-5.67,;22.3,-4.34,;20.75,-4.36,;19.97,-3.04,;20,-5.72,;20.79,-7.03,;30.03,-6.91,;29.39,-5.51,;30.52,-4.46,;31.87,-5.21,;33.27,-4.57,;34.61,-5.32,;34.63,-6.85,;35.98,-7.6,;37.3,-6.81,;37.27,-5.26,;35.93,-4.52,;38.65,-7.56,;38.68,-9.1,;39.97,-6.77,;31.57,-6.73,)|
Structure:
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