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Target
Histone-lysine N-methyltransferase SMYD3
Ligand
BDBM50509592
Substrate
n/a
Meas. Tech.
ChEMBL_1838818 (CHEMBL4338951)
EC50
39±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:
BDBM50509592
Synonyms:
CHEMBL4460946
Type:
Small organic molecule
Emp. Form.:
C23H35F3N4O4S
Mol. Mass.:
520.609
SMILES:
FC(F)(F)CCCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:8.7,wD:11.11,(68.22,-17.58,;66.9,-16.8,;66.91,-15.26,;68.21,-16.02,;65.56,-17.55,;64.24,-16.77,;62.91,-17.52,;61.59,-16.74,;60.24,-17.5,;60.23,-19.04,;58.9,-19.8,;57.56,-19.01,;56.23,-19.78,;54.89,-19,;54.11,-17.66,;55.66,-17.66,;53.56,-19.78,;52.22,-18.99,;50.9,-19.78,;50.9,-21.32,;52.22,-22.07,;53.56,-21.32,;49.57,-22.08,;48.23,-21.32,;48.23,-19.78,;46.9,-22.09,;46.74,-23.62,;45.24,-23.94,;44.46,-22.62,;45.49,-21.47,;44.62,-25.35,;43.37,-26.26,;44.78,-26.88,;57.57,-17.48,;58.91,-16.72,)|
Structure:
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