< Back to small molecule database

BDBM73003

E3L003446
Internal ID: BDB003446
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003446/BDB003446.sdf
Basic Properties
Compound ID
E3L003446
Internal ID
BDB003446
Molecular formula
C27H30F2N4O4
Molecular weight
512.557000
Exact mass
512.223512
XLogP
5.2777
TPSA
78.1800
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 2.70000000 nM
2 activity record(s) imported
InChIKey
WKPAFDBFSPOKOO-OBKVLWLLSA-N
SMILES
CO[C@H]1C[C@@H](n2c([C@@H]3CCOC(=O)N3C3=CC(F)C(F)C=C3)nc3cc(C4C(C)=NOC4C)ccc32)C1
Aliases
BDBM73003 (preferred) BDBM73003 (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:BDBM73003 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM73003 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM73003 Open - 10.7270/Q2T158D0
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1C[C@@H](n2c([C@@H]3CCOC(=O)N3C3=CC(F)C(F)C=C3)nc3cc(C4C(C)=NOC4C)ccc32)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003446/BDB003446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003446/BDB003446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003446/BDB003446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003446/BDB003446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003446/BDB003446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM73003 IC50 4.7 nM Very high DOI: 10.7270/Q2T158D0 1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM73003 IC50 2.7 nM Very high DOI: 10.7270/Q2T158D0 1