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Target
Histone-lysine N-methyltransferase SMYD3
Ligand
BDBM50509597
Substrate
n/a
Meas. Tech.
ChEMBL_1838817 (CHEMBL4338950)
IC50
20±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:
BDBM50509597
Synonyms:
CHEMBL4527547
Type:
Small organic molecule
Emp. Form.:
C27H38N4O4S
Mol. Mass.:
514.68
SMILES:
Cc1ccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(CC3)NC(=O)c3cc(on3)C3CC3)CC2)cc1 |r,wU:7.6,wD:10.10,(47.1,-24.77,;47.11,-23.24,;45.79,-22.46,;45.81,-20.92,;47.14,-20.18,;47.16,-18.65,;45.84,-17.87,;44.5,-18.62,;44.48,-20.17,;43.15,-20.93,;41.82,-20.14,;40.48,-20.91,;39.14,-20.13,;38.37,-18.79,;39.91,-18.78,;37.81,-20.9,;36.48,-20.12,;35.15,-20.9,;35.15,-22.44,;36.48,-23.2,;37.81,-22.44,;33.82,-23.21,;32.48,-22.45,;32.48,-20.91,;31.15,-23.22,;30.99,-24.75,;29.49,-25.07,;28.71,-23.74,;29.74,-22.59,;28.87,-26.48,;27.62,-27.39,;29.03,-28.01,;41.82,-18.61,;43.16,-17.85,;48.46,-20.95,;48.45,-22.48,)|
Structure:
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