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US11414384, Example 153 Isomer 2

E3L027101
Internal ID: BDB027101
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027101/BDB027101.sdf
Basic Properties
Compound ID
E3L027101
Internal ID
BDB027101
Molecular formula
C29H30Cl2N4O2
Molecular weight
537.491000
Exact mass
536.174582
XLogP
5.5224
TPSA
77.2300
HBA / HBD
4 / 3
Rotatable bonds
11
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
CYSITNKCPSLBOI-MHZLTWQESA-N
SMILES
CN(C)CCNC(=O)c1ccc2c(C(=O)[C@@H](NCCc3ccc(Cl)cc3Cl)c3ccccc3)c[nH]c2c1
Aliases
BDBM564575 (preferred) US11414384, Example 153 Isomer 2 (source_name) BDBM564575 (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:BDBM564575 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564575 Open - 10.7270/Q22F7RPF
PubChem CID156133933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCNC(=O)c1ccc2c(C(=O)[C@@H](NCCc3ccc(Cl)cc3Cl)c3ccccc3)c[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027101/BDB027101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027101/BDB027101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027101/BDB027101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027101/BDB027101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027101/BDB027101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564575 IC50 80 nM High DOI: 10.7270/Q22F7RPF 1