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BDBM50594201

E3L062112
Internal ID: BDB062112
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062112/BDB062112.sdf
Basic Properties
Compound ID
E3L062112
Internal ID
BDB062112
Molecular formula
C29H29N3O5
Molecular weight
499.567000
Exact mass
499.210721
XLogP
5.4899
TPSA
103.5200
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 48.00000000 nM
1 activity record(s) imported
InChIKey
GVHXHKYABARWDN-MEMLXQNLSA-N
SMILES
COc1ccc2c(Cc3nc4cc(-c5c(C)noc5C)ccc4n3[C@H]3CC[C@H](O)CC3)cc(=O)oc2c1
Aliases
BDBM50594201 (preferred) BDBM50594201 (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:BDBM50594201 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594201 Open - 10.7270/Q2V41078 PMID: 35569250
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(Cc3nc4cc(-c5c(C)noc5C)ccc4n3[C@H]3CC[C@H](O)CC3)cc(=O)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062112/BDB062112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062112/BDB062112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062112/BDB062112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062112/BDB062112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062112/BDB062112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50594201 IC50 48 nM High DOI: 10.7270/Q2V41078
PMID: 35569250 		1