< Back to small molecule database

US11414384, Example 149 Isomer 1

E3L027093
Internal ID: BDB027093
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027093/BDB027093.sdf
Basic Properties
Compound ID
E3L027093
Internal ID
BDB027093
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 5920.00000000 nM
2 activity record(s) imported
InChIKey
KRMDCXKJZQQNAK-AREMUKBSSA-N
SMILES
CN(C)CCNC(=O)c1cccc2c(C(=O)[C@H](NCCc3ccc(Cl)cc3Cl)c3ccccc3)c[nH]c12
Aliases
BDBM564553 (preferred) US11414384, Example 149 Isomer 1 (source_name) BDBM564553 (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:BDBM564553 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564553 Open - 10.7270/Q22F7RPF
PubChem CID156114974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCNC(=O)c1cccc2c(C(=O)[C@H](NCCc3ccc(Cl)cc3Cl)c3ccccc3)c[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027093/BDB027093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027093/BDB027093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027093/BDB027093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027093/BDB027093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027093/BDB027093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564553 IC50 5920 nM Low DOI: 10.7270/Q22F7RPF 1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564553 IC50 11600 nM Low DOI: 10.7270/Q22F7RPF 1