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US11414384, Example 96 Isomer 1

E3L026987
Internal ID: BDB026987
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026987/BDB026987.sdf
Basic Properties
Compound ID
E3L026987
Internal ID
BDB026987
Molecular formula
C31H29N5O2
Molecular weight
503.606000
Exact mass
503.232125
XLogP
5.3058
TPSA
95.7300
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 182.00000000 nM
1 activity record(s) imported
InChIKey
RBKUMEDNCTZKKV-SSEXGKCCSA-N
SMILES
COCCn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)cn1
Aliases
BDBM564258 (preferred) US11414384, Example 96 Isomer 1 (source_name) BDBM564258 (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:BDBM564258 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564258 Open - 10.7270/Q22F7RPF
PubChem CID156114807 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026987/BDB026987.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026987/BDB026987.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026987/BDB026987.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026987/BDB026987.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026987/BDB026987.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564258 IC50 182 nM Moderate DOI: 10.7270/Q22F7RPF 1