Reaction Details Report a problem with these data
Target
Histone-lysine N-methyltransferase SMYD3
Ligand
BDBM50509590
Substrate
n/a
Meas. Tech.
ChEMBL_1838818 (CHEMBL4338951)
EC50
128±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:
BDBM50509590
Synonyms:
CHEMBL4578574
Type:
Small organic molecule
Emp. Form.:
C25H42N4O4S
Mol. Mass.:
494.69
SMILES:
CC(C)(C)CCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:7.6,wD:10.10,(66.83,-2.39,;65.5,-3.15,;65.48,-4.68,;66.82,-3.91,;64.18,-2.37,;62.84,-3.12,;61.52,-2.34,;60.18,-3.1,;60.17,-4.64,;58.83,-5.4,;57.5,-4.61,;56.16,-5.38,;54.82,-4.6,;54.05,-3.26,;55.6,-3.26,;53.49,-5.37,;52.16,-4.59,;50.84,-5.37,;50.84,-6.91,;52.16,-7.67,;53.49,-6.91,;49.5,-7.68,;48.17,-6.92,;48.16,-5.38,;46.83,-7.69,;46.68,-9.22,;45.17,-9.54,;44.4,-8.21,;45.43,-7.07,;44.55,-10.95,;43.31,-11.86,;44.72,-12.48,;57.5,-3.08,;58.85,-2.32,)|
Structure:
Search PDB for entries with ligand similarity: