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Target
Histone-lysine N-methyltransferase SMYD3
Ligand
BDBM50509617
Substrate
n/a
Meas. Tech.
ChEMBL_1838818 (CHEMBL4338951)
EC50
53±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:
BDBM50509617
Synonyms:
CHEMBL4578147
Type:
Small organic molecule
Emp. Form.:
C27H38N4O4S
Mol. Mass.:
514.68
SMILES:
Cc1cccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(CC3)NC(=O)c3cc(on3)C3CC3)CC2)c1 |r,wU:8.7,wD:11.11,(74.61,-23.58,;73.29,-22.81,;71.95,-23.57,;70.62,-22.79,;70.64,-21.25,;71.98,-20.51,;71.99,-18.98,;70.67,-18.2,;69.33,-18.95,;69.32,-20.5,;67.98,-21.26,;66.65,-20.47,;65.31,-21.24,;63.97,-20.46,;63.2,-19.12,;64.75,-19.11,;62.64,-21.23,;61.31,-20.45,;59.99,-21.23,;59.99,-22.77,;61.31,-23.53,;62.64,-22.77,;58.65,-23.54,;57.31,-22.78,;57.31,-21.24,;55.98,-23.54,;55.83,-25.08,;54.32,-25.4,;53.55,-24.07,;54.58,-22.92,;53.7,-26.81,;52.46,-27.72,;53.87,-28.34,;66.65,-18.94,;68,-18.18,;73.29,-21.28,)|
Structure:
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