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Target
Histone-lysine N-methyltransferase SMYD3
Ligand
BDBM50509595
Substrate
n/a
Meas. Tech.
ChEMBL_1838818 (CHEMBL4338951)
EC50
29±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:
BDBM50509595
Synonyms:
CHEMBL4465232
Type:
Small organic molecule
Emp. Form.:
C26H35ClN4O4S
Mol. Mass.:
535.099
SMILES:
Clc1cccc(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,(74.09,-7.16,;72.77,-6.38,;71.43,-7.14,;70.11,-6.36,;70.12,-4.83,;71.46,-4.09,;71.47,-2.56,;70.15,-1.78,;68.81,-2.53,;68.8,-4.07,;67.46,-4.84,;66.13,-4.05,;64.79,-4.82,;63.45,-4.03,;62.68,-2.69,;64.23,-2.69,;62.12,-4.81,;60.79,-4.03,;59.47,-4.81,;59.47,-6.35,;60.79,-7.11,;62.12,-6.35,;58.13,-7.12,;56.79,-6.35,;56.79,-4.81,;55.46,-7.12,;55.31,-8.66,;53.8,-8.98,;53.03,-7.65,;54.06,-6.5,;53.18,-10.39,;51.94,-11.3,;53.35,-11.92,;66.13,-2.51,;67.48,-1.76,;72.78,-4.85,)|
Structure:
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