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Target
Histone-lysine N-methyltransferase SMYD3
Ligand
BDBM50509613
Substrate
n/a
Meas. Tech.
ChEMBL_1838818 (CHEMBL4338951)
EC50
11±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:
BDBM50509613
Synonyms:
CHEMBL4559031
Type:
Small organic molecule
Emp. Form.:
C26H35ClN4O4S
Mol. Mass.:
535.099
SMILES:
Clc1ccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(CC3)NC(=O)c3cc(on3)C3CC3)CC2)cc1 |r,wU:7.6,wD:10.10,(47.16,-8.85,;47.17,-7.32,;45.85,-6.53,;45.87,-5,;47.2,-4.26,;47.22,-2.73,;45.9,-1.95,;44.56,-2.7,;44.54,-4.24,;43.21,-5.01,;41.88,-4.22,;40.54,-4.99,;39.2,-4.2,;38.43,-2.87,;39.97,-2.86,;37.87,-4.98,;36.53,-4.2,;35.21,-4.98,;35.21,-6.52,;36.53,-7.28,;37.87,-6.52,;33.88,-7.29,;32.54,-6.52,;32.54,-4.98,;31.21,-7.29,;31.05,-8.83,;29.55,-9.15,;28.77,-7.82,;29.8,-6.67,;28.93,-10.56,;27.68,-11.47,;29.09,-12.09,;41.88,-2.68,;43.22,-1.93,;48.52,-5.02,;48.51,-6.55,)|
Structure:
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