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Target
Histone-lysine N-methyltransferase SMYD3
Ligand
BDBM50509588
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:
BDBM50509588
Synonyms:
CHEMBL4544413
Type:
Small organic molecule
Emp. Form.:
C21H34N4O4S
Mol. Mass.:
438.584
SMILES:
CCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:3.2,wD:6.6,(45.9,-30.68,;44.56,-31.43,;43.24,-30.65,;41.9,-31.41,;41.89,-32.95,;40.56,-33.71,;39.22,-32.92,;37.89,-33.69,;36.55,-32.91,;35.77,-31.57,;37.32,-31.57,;35.22,-33.68,;33.88,-32.9,;32.56,-33.68,;32.56,-35.22,;33.88,-35.98,;35.22,-35.22,;31.23,-35.99,;29.89,-35.23,;29.89,-33.69,;28.56,-36,;28.41,-37.53,;26.9,-37.85,;26.13,-36.52,;27.16,-35.38,;26.28,-39.26,;25.04,-40.17,;26.45,-40.79,;39.23,-31.39,;40.57,-30.63,)|
Structure:
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