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Target
Histone-lysine N-methyltransferase SMYD3
Ligand
BDBM50509609
Substrate
n/a
Meas. Tech.
ChEMBL_1838822 (CHEMBL4338955)
Ki
18±n/a nM
Citation
 Su, DS; Qu, J; Schulz, M; Blackledge, CW; Yu, H; Zeng, J; Burgess, J; Reif, A; Stern, M; Nagarajan, R; Pappalardi, MB; Wong, K; Graves, AP; Bonnette, W; Wang, L; Elkins, P; Knapp-Reed, B; Carson, JD; McHugh, C; Mohammad, H; Kruger, R; Luengo, J; Heerding, DA; Creasy, CL Discovery of Isoxazole Amides as Potent and Selective SMYD3 Inhibitors. ACS Med Chem Lett 11:133-140 (2020) [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:
BDBM50509609
Synonyms:
CHEMBL4476167
Type:
Small organic molecule
Emp. Form.:
C22H33F3N4O4S
Mol. Mass.:
506.582
SMILES:
FC(F)(F)CCCN[C@H]1CC[C@@H](CC1)S(=O)(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1 |r,wU:11.14,wD:8.7,(25.04,-22.84,;23.7,-23.6,;23.69,-25.14,;25.02,-24.36,;22.37,-22.82,;21.03,-23.58,;19.7,-22.8,;18.36,-23.56,;17.04,-22.78,;17.06,-21.23,;15.72,-20.44,;14.38,-21.21,;14.36,-22.76,;15.7,-23.54,;13.04,-20.42,;12.27,-19.09,;13.82,-19.08,;11.71,-21.2,;10.38,-20.42,;9.06,-21.2,;9.06,-22.74,;10.38,-23.5,;11.71,-22.74,;7.73,-23.51,;6.39,-22.75,;6.39,-21.21,;5.06,-23.51,;4.91,-25.04,;3.4,-25.36,;2.62,-24.04,;3.65,-22.89,;2.78,-26.77,;1.54,-27.68,;2.95,-28.3,)|
Structure:
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