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US11414384, Example 127 Isomer 2

E3L027049
Internal ID: BDB027049
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027049/BDB027049.sdf
Basic Properties
Compound ID
E3L027049
Internal ID
BDB027049
Molecular formula
C27H27ClN2O2
Molecular weight
446.978000
Exact mass
446.176106
XLogP
5.6974
TPSA
43.2600
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 60000.00000000 nM
1 activity record(s) imported
InChIKey
CKQVANWZQOGQOM-AREMUKBSSA-N
SMILES
COCCn1cc(C(=O)[C@H](NCCc2ccc(Cl)cc2)c2ccccc2)c2ccccc21
Aliases
BDBM564439 (preferred) US11414384, Example 127 Isomer 2 (source_name) BDBM564439 (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:BDBM564439 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564439 Open - 10.7270/Q22F7RPF
PubChem CID156114895 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCn1cc(C(=O)[C@H](NCCc2ccc(Cl)cc2)c2ccccc2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027049/BDB027049.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027049/BDB027049.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027049/BDB027049.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027049/BDB027049.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027049/BDB027049.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564439 IC50 >60000 nM Low DOI: 10.7270/Q22F7RPF 1