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US11414384, Example 27 Isomer 3

E3L026849
Internal ID: BDB026849
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026849/BDB026849.sdf
Basic Properties
Compound ID
E3L026849
Internal ID
BDB026849
Molecular formula
C25H23ClN2O
Molecular weight
402.925000
Exact mass
402.149891
XLogP
5.9661
TPSA
44.8900
HBA / HBD
2 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 60000.00000000 nM
1 activity record(s) imported
InChIKey
STCAHGUTVLLSND-MZNJEOGPSA-N
SMILES
C[C@H](Cc1ccc(Cl)cc1)N[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1
Aliases
BDBM563805 (preferred) US11414384, Example 27 Isomer 3 (source_name) BDBM563805 (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:BDBM563805 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM563805 Open - 10.7270/Q22F7RPF
PubChem CID156133885 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Cc1ccc(Cl)cc1)N[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026849/BDB026849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026849/BDB026849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026849/BDB026849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026849/BDB026849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026849/BDB026849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM563805 IC50 >60000 nM Low DOI: 10.7270/Q22F7RPF 1