Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T35792 | Target Info | |||
| Target Name | Histone-lysine N-methyltransferase SMYD3 (SMYD3) | ||||
| Synonyms | SET and MYND domain-containing protein 3; Zinc finger MYND domain-containing protein 1 | ||||
| Target Type | Preclinical Target | ||||
| Gene Name | SMYD3 | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 5-cyclopropyl-N-{1-[({trans-4-[(4,4,4-trifluorobutyl)amino]cyclohexyl}methyl)sulfonyl]piperidin-4-yl}-1,2-oxazole-3-carboxamide | Ligand Info | |||
| Canonical SMILES | C1CC(CCC1CS(=O)(=O)N2CCC(CC2)NC(=O)C3=NOC(=C3)C4CC4)NCCCC(F)(F)F | ||||
| InChI | 1S/C23H35F3N4O4S/c24-23(25,26)10-1-11-27-18-6-2-16(3-7-18)15-35(32,33)30-12-8-19(9-13-30)28-22(31)20-14-21(34-29-20)17-4-5-17/h14,16-19,27H,1-13,15H2,(H,28,31) | ||||
| InChIKey | VAYJCVQRMIULEM-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 145722469 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6O9O Crystal Structure of SMYD3 with Potent and Selective Isoxazole Amide Inhibitor 1 | ||||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [1] |
| PDB Sequence |
PLKVEKFATA
12 NRGNGLRAVT22 PLRPGELLFR32 SDPLAYTVCK42 GSRGVVCDRC52 LLGKEKLMRC 62 SQCRVAKYCS72 AKCQKKAWPD82 HKRECKCLKS92 CKPRYPPDSV102 RLLGRVVFKL 112 MDGAPSESEK122 LYSFYDLESN132 INKLTEDKKE142 GLRQLVMTFQ152 HFMREEIQDA 162 SQLPPAFDLF172 EAFAKVICNS182 FTICNAEMQE192 VGVGLYPSIS202 LLNHSCDPNC 212 SIVFNGPHLL222 LRAVRDIEVG232 EELTICYLDM242 LMTSEERRKQ252 LRDQYCFECD 262 CFRCQTQDKD272 ADMLTGDEQV282 WKEVQESLKK292 IEELKAHWKW302 EQVLAMCQAI 312 ISSNSERLPD322 INIYQLKVLD332 CAMDACINLG342 LLEEALFYGT352 RTMEPYRIFF 362 PGSHPVRGVQ372 VMKVGKLQLH382 QGMFPQAMKN392 LRLAFDIMRV402 THGREHSLIE 412 DLILLLEECD422 ANIRAS
|
|||||
|
|
CYS180
3.606
ASN181
4.568
SER182
3.342
PHE183
3.520
THR184
2.896
CYS186
3.567
MET190
3.734
GLU192
3.142
SER202
4.546
LEU204
4.304
ILE214
4.363
PHE216
4.579
ILE237
3.491
CYS238
4.232
|
|||||
| PDB ID: 6P6G Co-crystal Structure of human SMYD3 with Isoxazole Amides Inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [2] |
| PDB Sequence |
PLKVEKFATA
12 NRGNGLRAVT22 PLRPGELLFR32 SDPLAYTVCK42 GSRGVVCDRC52 LLGKEKLMRC 62 SQCRVAKYCS72 AKCQKKAWPD82 HKRECKCLKS92 CKPRYPPDSV102 RLLGRVVFKL 112 MDGAPSESEK122 LYSFYDLESN132 INKLTEDKKE142 GLRQLVMTFQ152 HFMREEIQDA 162 SQLPPAFDLF172 EAFAKVICNS182 FTICNAEMQE192 VGVGLYPSIS202 LLNHSCDPNC 212 SIVFNGPHLL222 LRAVRDIEVG232 EELTICYLDM242 LMTSEERRKQ252 LRDQYCFECD 262 CFRCQTQDKD272 ADMLTGDEQV282 WKEVQESLKK292 IEELKAHWKW302 EQVLAMCQAI 312 ISSNSERLPD322 INIYQLKVLD332 CAMDACINLG342 LLEEALFYGT352 RTMEPYRIFF 362 PGSHPVRGVQ372 VMKVGKLQLH382 QGMFPQAMKN392 LRLAFDIMRV402 THGREHSLIE 412 DLILLLEECD422 ANIRAS
|
|||||
|
|
CYS180
3.606
ASN181
4.568
SER182
3.342
PHE183
3.520
THR184
2.896
CYS186
3.567
MET190
3.734
GLU192
3.142
SER202
4.546
LEU204
4.304
ILE214
4.363
PHE216
4.579
ILE237
3.491
CYS238
4.232
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of Isoxazole Amides as Potent and Selective SMYD3 Inhibitors | ||||
| REF 2 | Discovery of Isoxazole Amides as Potent and Selective SMYD3 Inhibitors. ACS Med Chem Lett. 2019 Dec 27;11(2):133-140. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.