Target Binding Site Detail
Target General Information | Top | ||||
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Target ID | T90985 | Target Info | |||
Target Name | Bromodomain testis-specific protein (BRDT) | ||||
Synonyms | Cancer/testis antigen 9; CT9 | ||||
Target Type | Clinical trial Target | ||||
Gene Name | BRDT | ||||
Biochemical Class | Bromodomain | ||||
UniProt ID |
Ligand General Information | Top | ||||
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Ligand Name | 11-Cyclopentyl-2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one | Ligand Info | |||
Canonical SMILES | CCOC1=C(C=CC(=C1)C(=O)N2CCC(CC2)N3CCN(CC3)C)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C7CCCC7 | ||||
InChI | 1S/C36H46N8O3/c1-4-47-32-23-25(34(45)43-17-15-26(16-18-43)42-21-19-40(2)20-22-42)13-14-29(32)38-36-37-24-31-33(39-36)44(27-9-5-6-10-27)30-12-8-7-11-28(30)35(46)41(31)3/h7-8,11-14,23-24,26-27H,4-6,9-10,15-22H2,1-3H3,(H,37,38,39) | ||||
InChIKey | XVBGRTMNFNMINE-UHFFFAOYSA-N | ||||
PubChem Compound ID | 71604307 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 7LEK Crystal structure of the second bromodomain (BD2) of human BRDT bound to ERK5-IN-1 | ||||||
Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [1] |
PDB Sequence |
TVKVTEQLRH
275 CSEILKEMLA285 KKHFSYAWPF295 YNPVDVNALG305 LHNYYDVVKN315 PMDLGTIKEK 325 MDNQEYKDAY335 KFAADVRLMF345 MNCYKYNPPD355 HEVVTMARML365 QDVFETHFSK 375 IP
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PDB ID: 7L73 Crystal structure of the first bromodomain (BD1) of human BRDT bound to ERK5-IN-1 | ||||||
Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [1] |
PDB Sequence |
GAASTNQLQY
34 LQKVVLKDLW44 KHSFSWPFQR54 PVDAVKLQLP64 DYYTIIKNPM74 DLNTIKKRLE 84 NKYYAKASEC94 IEDFNTMFSN104 CYLYNKPGDD114 IVLMAQALEK124 LFMQKLSQMP 134 QE
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TRP50
3.253
PRO51
3.072
PHE52
3.813
VAL56
3.951
LYS60
3.606
LEU61
3.492
LEU63
3.569
TYR66
4.871
ILE95
3.499
ASN99
3.016
CYS105
4.325
TYR108
4.270
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References | Top | ||||
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REF 1 | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J Med Chem. 2021 Nov 11;64(21):15772-15786. |
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