Reaction Details Report a problem with these data
Target
Histone-lysine N-methyltransferase SMYD3
Ligand
BDBM50509576
Substrate
n/a
Meas. Tech.
ChEMBL_1838817 (CHEMBL4338950)
IC50
<1.000000±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:
BDBM50509576
Synonyms:
CHEMBL4549988
Type:
Small organic molecule
Emp. Form.:
C25H34ClN5O4S
Mol. Mass.:
536.087
SMILES:
Clc1ccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(CC3)NC(=O)c3cc(on3)C3CC3)CC2)nc1 |r,wU:7.6,wD:10.10,(46.62,-55.46,;46.63,-53.93,;45.31,-53.15,;45.33,-51.62,;46.66,-50.87,;46.68,-49.34,;45.36,-48.56,;44.02,-49.32,;44,-50.86,;42.67,-51.62,;41.34,-50.83,;40,-51.6,;38.66,-50.82,;37.89,-49.48,;39.44,-49.47,;37.33,-51.59,;36,-50.81,;34.68,-51.59,;34.68,-53.13,;36,-53.89,;37.33,-53.13,;33.34,-53.9,;32.01,-53.14,;32,-51.6,;30.67,-53.91,;30.52,-55.44,;29.01,-55.76,;28.24,-54.43,;29.27,-53.28,;28.4,-57.17,;27.15,-58.08,;28.56,-58.7,;41.34,-49.3,;42.69,-48.54,;47.98,-51.64,;47.97,-53.17,)|
Structure:
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