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US11414384, Example 91 Isomer 3

E3L026977
Internal ID: BDB026977
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026977/BDB026977.sdf
Basic Properties
Compound ID
E3L026977
Internal ID
BDB026977
Molecular formula
C29H27ClN4O
Molecular weight
483.015000
Exact mass
482.187339
XLogP
6.5391
TPSA
62.7100
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 6440.00000000 nM
1 activity record(s) imported
InChIKey
PCYHEEQFXWHJDX-WHLCRQNOSA-N
SMILES
C[C@H](CN[C@@H](C(=O)c1c[nH]c2cc(-c3cnn(C)c3)ccc12)c1ccccc1)c1ccc(Cl)cc1
Aliases
BDBM564230 (preferred) US11414384, Example 91 Isomer 3 (source_name) BDBM564230 (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:BDBM564230 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564230 Open - 10.7270/Q22F7RPF
PubChem CID156133546 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](CN[C@@H](C(=O)c1c[nH]c2cc(-c3cnn(C)c3)ccc12)c1ccccc1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026977/BDB026977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026977/BDB026977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026977/BDB026977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026977/BDB026977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026977/BDB026977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564230 IC50 6440 nM Low DOI: 10.7270/Q22F7RPF 1