Reaction Details Report a problem with these data
Target
Histone-lysine N-methyltransferase SMYD3
Ligand
BDBM378442
Substrate
n/a
Meas. Tech.
ChEMBL_1576442 (CHEMBL3803119)
IC50
4.0±n/a nM
Citation
 Mitchell, LH; Boriack-Sjodin, PA; Smith, S; Thomenius, M; Rioux, N; Munchhof, M; Mills, JE; Klaus, C; Totman, J; Riera, TV; Raimondi, A; Jacques, SL; West, K; Foley, M; Waters, NJ; Kuntz, KW; Wigle, TJ; Scott, MP; Copeland, RA; Smith, JJ; Chesworth, R Novel Oxindole Sulfonamides and Sulfamides: EPZ031686, the First Orally Bioavailable Small Molecule SMYD3 Inhibitor. ACS Med Chem Lett 7:134-8 (2016) [PubMed]  Article 
Target
Name:
Histone-lysine N-methyltransferase SMYD3
Synonyms:
SET and MYND domain-containing protein 3 | SMYD3 | SMYD3_HUMAN | ZMYND1 | ZNFN3A1 | Zinc finger MYND domain-containing protein 1
Type:
Enzyme
Mol. Mass.:
49101.22
Organism:
Homo sapiens (Human)
Description:
Q9H7B4-2
Residue:
428
Sequence:
MEPLKVEKFATAKRGNGLRAVTPLRPGELLFRSDPLAYTVCKGSRGVVCDRCLLGKEKLMRCSQCRVAKYCSAKCQKKAWPDHKRECKCLKSCKPRYPPDSVRLLGRVVFKLMDGAPSESEKLYSFYDLESNINKLTEDKKEGLRQLVMTFQHFMREEIQDASQLPPAFDLFEAFAKVICNSFTICNAEMQEVGVGLYPSISLLNHSCDPNCSIVFNGPHLLLRAVRDIEVGEELTICYLDMLMTSEERRKQLRDQYCFECDCFRCQTQDKDADMLTGDEQVWKEVQESLKKIEELKAHWKWEQVLAMCQAIISSNSERLPDINIYQLKVLDCAMDACINLGLLEEALFYGTRTMEPYRIFFPGSHPVRGVQVMKVGKLQLHQGMFPQAMKNLRLAFDIMRVTHGREHSLIEDLILLLEECDANIRAS
  
Inhibitor
Name:
BDBM378442
Synonyms:
N-((1R,3R,5S)-8-(((1r,4R)-4-aminocyclohexyl)sulfonyl)-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoindoline-5-carboxamide | US10266526, Compound 575
Type:
Small organic molecule
Emp. Form.:
C22H30N4O4S
Mol. Mass.:
446.563
SMILES:
N[C@H]1CC[C@@H](CC1)S(=O)(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1ccc2NC(=O)Cc2c1 |r,wU:1.0,14.15,11.11,wD:4.7,16.20,TLB:7:10:13.12:17.16.15,(-9.98,-1.26,;-8.44,-1.26,;-7.67,.07,;-6.13,.07,;-5.36,-1.26,;-6.13,-2.6,;-7.67,-2.6,;-3.82,-1.26,;-3.82,-2.8,;-3.82,.28,;-2.28,-1.26,;-1.88,-3,;-3.08,-2.04,;-3.08,-.5,;-1.88,.46,;-.38,.12,;.29,-1.27,;-.38,-2.66,;1.83,-1.27,;2.6,.06,;1.83,1.4,;4.14,.06,;4.91,-1.27,;6.45,-1.27,;7.22,.06,;8.73,.38,;8.89,1.91,;9.98,3,;7.48,2.54,;6.45,1.4,;4.91,1.4,)|
Structure:
Search PDB for entries with ligand similarity: