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Target
Histone-lysine N-methyltransferase SMYD3
Ligand
BDBM50509612
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:
BDBM50509612
Synonyms:
CHEMBL4532881
Type:
Small organic molecule
Emp. Form.:
C27H38N4O4S
Mol. Mass.:
514.68
SMILES:
Cc1ccccc1CN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:9.9,wD:12.13,(23,-35.39,;21.67,-36.15,;21.66,-37.68,;20.32,-38.44,;19,-37.66,;19.01,-36.13,;20.35,-35.38,;20.36,-33.85,;19.04,-33.07,;17.7,-33.83,;17.69,-35.37,;16.35,-36.13,;15.02,-35.34,;13.68,-36.11,;12.34,-35.33,;11.57,-33.99,;13.12,-33.98,;11.01,-36.1,;9.68,-35.32,;8.36,-36.1,;8.36,-37.64,;9.68,-38.4,;11.01,-37.64,;7.02,-38.41,;5.68,-37.65,;5.68,-36.11,;4.35,-38.42,;4.2,-39.95,;2.69,-40.27,;1.92,-38.94,;2.95,-37.8,;2.07,-41.68,;.83,-42.59,;2.24,-43.21,;15.02,-33.81,;16.37,-33.05,)|
Structure:
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