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Target
Histone-lysine N-methyltransferase SMYD3
Ligand
BDBM50509577
Substrate
n/a
Meas. Tech.
ChEMBL_1838817 (CHEMBL4338950)
IC50
<1.000000±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:
BDBM50509577
Synonyms:
CHEMBL4472528
Type:
Small organic molecule
Emp. Form.:
C26H35FN4O4S
Mol. Mass.:
518.644
SMILES:
Fc1cccc(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,(73.92,-51.69,;72.6,-50.91,;71.26,-51.67,;69.93,-50.89,;69.95,-49.36,;71.29,-48.62,;71.3,-47.08,;69.98,-46.3,;68.64,-47.06,;68.63,-48.6,;67.29,-49.36,;65.96,-48.57,;64.62,-49.34,;63.28,-48.56,;62.51,-47.22,;64.06,-47.22,;61.95,-49.34,;60.62,-48.55,;59.29,-49.34,;59.29,-50.88,;60.62,-51.64,;61.95,-50.88,;57.96,-51.65,;56.62,-50.88,;56.62,-49.34,;55.29,-51.65,;55.14,-53.18,;53.63,-53.5,;52.85,-52.18,;53.89,-51.03,;53.01,-54.91,;51.77,-55.82,;53.18,-56.45,;65.96,-47.04,;67.31,-46.28,;72.61,-49.38,)|
Structure:
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