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BDBM662973

E3L033550
Internal ID: BDB033550
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB033550/BDB033550.sdf
Basic Properties
Compound ID
E3L033550
Internal ID
BDB033550
Molecular formula
C29H30F2N4O3S
Molecular weight
552.647000
Exact mass
552.200668
XLogP
7.5210
TPSA
73.3900
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
LLPJIAZKCYSPBI-YBFPRZSNSA-N
SMILES
COC1CCC(n2c([C@H]3CCSC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
Aliases
BDBM662973 (preferred) (4R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-thiazinan-2-one (source_name) BDBM662973 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM662973 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM662973 Open - 10.7270/Q2445RSJ
PubChem CID171414142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CCC(n2c([C@H]3CCSC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033550/BDB033550.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033550/BDB033550.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033550/BDB033550.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033550/BDB033550.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033550/BDB033550.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM662973 IC50 11 nM High DOI: 10.7270/Q2445RSJ 1