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BDBM50459794

E3L056972
Internal ID: BDB056972
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056972/BDB056972.sdf
Basic Properties
Compound ID
E3L056972
Internal ID
BDB056972
Molecular formula
C14H12N2O4
Molecular weight
272.260000
Exact mass
272.079707
XLogP
1.3358
TPSA
88.4000
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
Kd unknown 4000.00000000 nM
1 activity record(s) imported
InChIKey
BLNCOMMFECMGRC-UHFFFAOYSA-N
SMILES
Cn1cc(C(=O)Nc2cccc(C(=O)O)c2)ccc1=O
Aliases
BDBM50459794 (preferred) 3-[(1-Methyl-6-Oxidanylidene-Pyridin-3-Yl)carbonylamino]benzoic Acid (source_name) BDBM50459794 (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:BDBM50459794 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459794 Open - 10.1021/acsmedchemlett.8b00286 PMID: 30258543
PubChem CID122362337 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(C(=O)Nc2cccc(C(=O)O)c2)ccc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056972/BDB056972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056972/BDB056972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056972/BDB056972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056972/BDB056972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056972/BDB056972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50459794 Kd 4000 nM Low DOI: 10.1021/acsmedchemlett.8b00286
PMID: 30258543 		1