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BDBM50311826

E3L051953
Internal ID: BDB051953
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051953/BDB051953.sdf
Basic Properties
Compound ID
E3L051953
Internal ID
BDB051953
Molecular formula
C25H27N3O4
Molecular weight
433.508000
Exact mass
433.200156
XLogP
5.3866
TPSA
100.4300
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1670.00000000 nM
1 activity record(s) imported
InChIKey
HADRFDANEXTFAM-UHFFFAOYSA-N
SMILES
CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)ccc2NC2CCCCCC2)c2ccccc21
Aliases
BDBM50311826 (preferred) 3-[(1-Acetylindole-3-carbonyl)amino]-4-(cycloheptylamino)benzoic acid (source_name) BDBM50311826 (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:BDBM50311826 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311826 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID145949275 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)ccc2NC2CCCCCC2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051953/BDB051953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051953/BDB051953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051953/BDB051953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051953/BDB051953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051953/BDB051953.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311826 IC50 1670 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1