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BDBM73009

E3L003452
Internal ID: BDB003452
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003452/BDB003452.sdf
Basic Properties
Compound ID
E3L003452
Internal ID
BDB003452
Molecular formula
C30H34ClFN4O4
Molecular weight
569.077000
Exact mass
568.225261
XLogP
7.3152
TPSA
78.1800
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 2.10000000 nM
2 activity record(s) imported
InChIKey
CKTIRJSQPHTIAC-UOLAORCESA-N
SMILES
CCO[C@H]1CC[C@H](n2c([C@@H]3CCOC(=O)N3c3ccc(Cl)c(F)c3)nc3cc(C4C(C)=NOC4C)ccc32)CC1
Aliases
BDBM73009 (preferred) BDBM73009 (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:BDBM73009 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM73009 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM73009 Open - 10.7270/Q2T158D0
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@H]1CC[C@H](n2c([C@@H]3CCOC(=O)N3c3ccc(Cl)c(F)c3)nc3cc(C4C(C)=NOC4C)ccc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003452/BDB003452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003452/BDB003452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003452/BDB003452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003452/BDB003452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003452/BDB003452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM73009 IC50 2.3 nM Very high DOI: 10.7270/Q2T158D0 1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM73009 IC50 2.1 nM Very high DOI: 10.7270/Q2T158D0 1