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Target
Histone-lysine N-methyltransferase SMYD3
Ligand
BDBM50509594
Substrate
n/a
Meas. Tech.
ChEMBL_1838818 (CHEMBL4338951)
EC50
19±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:
BDBM50509594
Synonyms:
CHEMBL4594207
Type:
Small organic molecule
Emp. Form.:
C26H35FN4O4S
Mol. Mass.:
518.644
SMILES:
Fc1ccc(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,(45.32,-53.87,;45.34,-52.34,;44.01,-51.55,;44.03,-50.02,;45.37,-49.28,;45.38,-47.75,;44.06,-46.97,;42.72,-47.72,;42.71,-49.26,;41.37,-50.03,;40.04,-49.24,;38.7,-50.01,;37.36,-49.23,;36.59,-47.89,;38.14,-47.88,;36.03,-50,;34.7,-49.22,;33.37,-50,;33.37,-51.54,;34.7,-52.3,;36.03,-51.54,;32.04,-52.31,;30.7,-51.54,;30.7,-50,;29.37,-52.31,;29.22,-53.85,;27.71,-54.17,;26.93,-52.84,;27.97,-51.69,;27.09,-55.58,;25.85,-56.49,;27.26,-57.11,;40.04,-47.71,;41.39,-46.95,;46.68,-50.05,;46.67,-51.57,)|
Structure:
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