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Target
Histone-lysine N-methyltransferase SMYD3
Ligand
BDBM50509589
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:
BDBM50509589
Synonyms:
CHEMBL4460836
Type:
Small organic molecule
Emp. Form.:
C21H34N4O4S
Mol. Mass.:
438.584
SMILES:
CN(C)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:3.2,wD:6.6,(46.15,-47.63,;44.83,-46.85,;44.84,-45.32,;43.49,-47.6,;43.47,-49.15,;42.14,-49.91,;40.81,-49.12,;39.47,-49.89,;38.13,-49.11,;37.36,-47.77,;38.91,-47.76,;36.8,-49.88,;35.47,-49.1,;34.15,-49.88,;34.15,-51.42,;35.47,-52.18,;36.8,-51.42,;32.81,-52.19,;31.48,-51.42,;31.47,-49.88,;30.14,-52.19,;29.99,-53.73,;28.49,-54.05,;27.71,-52.72,;28.74,-51.57,;27.87,-55.45,;26.62,-56.36,;28.03,-56.99,;40.81,-47.59,;42.15,-46.83,)|
Structure:
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