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Target
Histone-lysine N-methyltransferase SMYD3
Ligand
BDBM50509578
Substrate
n/a
Meas. Tech.
ChEMBL_1838818 (CHEMBL4338951)
EC50
55±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:
BDBM50509578
Synonyms:
CHEMBL4449691
Type:
Small organic molecule
Emp. Form.:
C25H35N5O4S
Mol. Mass.:
501.641
SMILES:
O=C(NC1CCN(CC1)S(=O)(=O)C[C@H]1CC[C@@H](CC1)NCc1cccnc1)c1cc(on1)C1CC1 |r,wU:16.20,wD:13.13,(57.52,-35.56,;57.53,-37.1,;58.86,-37.87,;60.2,-37.1,;60.2,-35.56,;61.52,-34.78,;62.85,-35.56,;62.85,-37.1,;61.52,-37.86,;64.19,-34.78,;63.41,-33.44,;64.96,-33.44,;65.52,-35.57,;66.86,-34.8,;68.19,-35.59,;69.53,-34.82,;69.54,-33.28,;68.21,-32.51,;66.86,-33.26,;70.88,-32.52,;72.2,-33.3,;72.19,-34.84,;70.85,-35.58,;70.84,-37.11,;72.16,-37.89,;73.5,-37.13,;73.51,-35.6,;56.19,-37.87,;56.04,-39.4,;54.53,-39.73,;53.76,-38.4,;54.79,-37.25,;53.92,-41.14,;52.67,-42.05,;54.08,-42.67,)|
Structure:
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