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BDBM50311449

E3L051904
Internal ID: BDB051904
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051904/BDB051904.sdf
Basic Properties
Compound ID
E3L051904
Internal ID
BDB051904
Molecular formula
C27H22N4O5
Molecular weight
482.496000
Exact mass
482.159020
XLogP
4.8142
TPSA
115.4500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 290.00000000 nM
1 activity record(s) imported
InChIKey
NGKIKRBOHSYWEW-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3ccc4c(cnn4C)c3)c1)cn2C(C)=O
Aliases
BDBM50311449 (preferred) 3-[(1-Acetyl-5-methoxyindole-3-carbonyl)amino]-5-(1-methylindazol-5-yl)benzoic acid (source_name) BDBM50311449 (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:BDBM50311449 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311449 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID145950180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3ccc4c(cnn4C)c3)c1)cn2C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051904/BDB051904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051904/BDB051904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051904/BDB051904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051904/BDB051904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051904/BDB051904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311449 IC50 290 nM Moderate DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1