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BDBM73004

E3L003447
Internal ID: BDB003447
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003447/BDB003447.sdf
Basic Properties
Compound ID
E3L003447
Internal ID
BDB003447
Molecular formula
C29H32F2N4O4
Molecular weight
538.595000
Exact mass
538.239162
XLogP
6.4515
TPSA
82.6200
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 1.70000000 nM
2 activity record(s) imported
InChIKey
WZTFJIBBAWMXHV-WBTJVAPSSA-N
SMILES
CO[C@H]1CC[C@H](n2c([C@@H]3CCOC(=O)N3C3=CC(F)C(F)C=C3)nc3cc(-c4c(C)noc4C)ccc32)CC1
Aliases
BDBM73004 (preferred) BDBM73004 (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:BDBM73004 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM73004 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM73004 Open - 10.7270/Q2T158D0
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1CC[C@H](n2c([C@@H]3CCOC(=O)N3C3=CC(F)C(F)C=C3)nc3cc(-c4c(C)noc4C)ccc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003447/BDB003447.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003447/BDB003447.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003447/BDB003447.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003447/BDB003447.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003447/BDB003447.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM73004 IC50 2 nM Very high DOI: 10.7270/Q2T158D0 1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM73004 IC50 1.7 nM Very high DOI: 10.7270/Q2T158D0 1