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BDBM50311834

E3L051961
Internal ID: BDB051961
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051961/BDB051961.sdf
Basic Properties
Compound ID
E3L051961
Internal ID
BDB051961
Molecular formula
C22H23N3O4
Molecular weight
393.443000
Exact mass
393.168856
XLogP
4.4639
TPSA
100.4300
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DEPDPXKMPRGKFA-UHFFFAOYSA-N
SMILES
CCCCNc1ccc(C(=O)O)cc1NC(=O)c1cn(C(C)=O)c2ccccc12
Aliases
BDBM50311834 (preferred) 3-[(1-Acetylindole-3-carbonyl)amino]-4-(butylamino)benzoic acid (source_name) BDBM50311834 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50311834 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311834 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID145959144 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNc1ccc(C(=O)O)cc1NC(=O)c1cn(C(C)=O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051961/BDB051961.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051961/BDB051961.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051961/BDB051961.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051961/BDB051961.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051961/BDB051961.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311834 IC50 >50000 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1