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US11414384, Example 65 Isomer 2

E3L026921
Internal ID: BDB026921
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026921/BDB026921.sdf
Basic Properties
Compound ID
E3L026921
Internal ID
BDB026921
Molecular formula
C31H32ClN3O2
Molecular weight
514.069000
Exact mass
513.218305
XLogP
6.3035
TPSA
65.2000
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 422.00000000 nM
1 activity record(s) imported
InChIKey
GZQVOGJEVXUFEZ-SSEXGKCCSA-N
SMILES
CC(=O)N1CCC(c2ccc3c(C(=O)[C@H](NCCc4ccc(Cl)cc4)c4ccccc4)c[nH]c3c2)CC1
Aliases
BDBM564030 (preferred) US11414384, Example 65 Isomer 2 (source_name) BDBM564030 (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:BDBM564030 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564030 Open - 10.7270/Q22F7RPF
PubChem CID156114834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(c2ccc3c(C(=O)[C@H](NCCc4ccc(Cl)cc4)c4ccccc4)c[nH]c3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026921/BDB026921.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026921/BDB026921.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026921/BDB026921.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026921/BDB026921.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026921/BDB026921.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564030 IC50 422 nM Moderate DOI: 10.7270/Q22F7RPF 1