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Target
Histone-lysine N-methyltransferase SMYD3
Ligand
BDBM50509575
Substrate
n/a
Meas. Tech.
ChEMBL_1838818 (CHEMBL4338951)
EC50
156±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:
BDBM50509575
Synonyms:
CHEMBL4563960
Type:
Small organic molecule
Emp. Form.:
C23H38N4O4S
Mol. Mass.:
466.637
SMILES:
CC(C)CN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:5.4,wD:8.8,(72.94,-47.45,;71.62,-46.67,;71.64,-45.14,;70.28,-47.43,;68.97,-46.65,;67.62,-47.4,;67.61,-48.94,;66.28,-49.71,;64.94,-48.92,;63.61,-49.69,;62.27,-48.91,;61.49,-47.57,;63.04,-47.56,;60.94,-49.68,;59.6,-48.9,;58.28,-49.68,;58.28,-51.22,;59.6,-51.98,;60.94,-51.22,;56.95,-51.99,;55.61,-51.22,;55.61,-49.68,;54.28,-51.99,;54.13,-53.53,;52.62,-53.85,;51.84,-52.52,;52.87,-51.37,;52,-55.26,;50.75,-56.17,;52.16,-56.79,;64.95,-47.39,;66.29,-46.63,)|
Structure:
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