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Target
Histone-lysine N-methyltransferase SMYD3
Ligand
BDBM50509615
Substrate
n/a
Meas. Tech.
ChEMBL_1838817 (CHEMBL4338950)
IC50
40±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:
BDBM50509615
Synonyms:
CHEMBL4441105
Type:
Small organic molecule
Emp. Form.:
C24H40N4O4S
Mol. Mass.:
480.664
SMILES:
CC(C)(C)CN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:6.5,wD:9.9,(29.02,-3.43,;27.7,-2.65,;27.72,-1.12,;29.02,-1.87,;26.37,-3.41,;25.05,-2.63,;23.71,-3.38,;23.69,-4.92,;22.36,-5.69,;21.03,-4.9,;19.69,-5.67,;18.35,-4.89,;17.58,-3.55,;19.12,-3.54,;17.02,-5.66,;15.69,-4.88,;14.36,-5.66,;14.36,-7.2,;15.69,-7.96,;17.02,-7.2,;13.03,-7.97,;11.69,-7.2,;11.69,-5.66,;10.36,-7.97,;10.21,-9.51,;8.7,-9.83,;7.92,-8.5,;8.96,-7.35,;8.08,-11.24,;6.83,-12.15,;8.24,-12.77,;21.03,-3.37,;22.37,-2.61,)|
Structure:
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