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Target
Histone-lysine N-methyltransferase SMYD3
Ligand
BDBM50509596
Substrate
n/a
Meas. Tech.
ChEMBL_1838817 (CHEMBL4338950)
IC50
32±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:
BDBM50509596
Synonyms:
CHEMBL4574989
Type:
Small organic molecule
Emp. Form.:
C26H35ClN4O4S
Mol. Mass.:
535.099
SMILES:
Clc1ccccc1CN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:9.9,wD:12.13,(22.94,-20.75,;21.61,-21.51,;21.6,-23.04,;20.26,-23.8,;18.94,-23.02,;18.96,-21.49,;20.29,-20.75,;20.31,-19.21,;18.99,-18.43,;17.65,-19.19,;17.63,-20.73,;16.3,-21.49,;14.97,-20.7,;13.63,-21.47,;12.29,-20.69,;11.52,-19.35,;13.06,-19.35,;10.96,-21.47,;9.62,-20.68,;8.3,-21.47,;8.3,-23.01,;9.62,-23.77,;10.96,-23.01,;6.97,-23.78,;5.63,-23.01,;5.63,-21.47,;4.3,-23.78,;4.14,-25.31,;2.64,-25.63,;1.86,-24.31,;2.89,-23.16,;2.02,-27.04,;.77,-27.95,;2.18,-28.58,;14.97,-19.17,;16.31,-18.41,)|
Structure:
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