< Back to small molecule database

BDBM50553576

E3L060445
Internal ID: BDB060445
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060445/BDB060445.sdf
Basic Properties
Compound ID
E3L060445
Internal ID
BDB060445
Molecular formula
C23H23N5O3
Molecular weight
417.469000
Exact mass
417.180090
XLogP
3.5545
TPSA
96.3300
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
MPQLBQVQHVUFGJ-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCCc2ccc(NC(=O)c3ccc(-c4ccn(C(C)=O)n4)cc3)cc21
Aliases
BDBM50553576 (preferred) 7-[[4-(1-acetylpyrazol-3-yl)benzoyl]amino]-N-methyl-3,4-dihydro-2H-quinoline-1-carboxamide (source_name) BDBM50553576 (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:BDBM50553576 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50553576 Open - 10.1016/j.bmcl.2020.127480 PMID: 32882416
PubChem CID162643668 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCCc2ccc(NC(=O)c3ccc(-c4ccn(C(C)=O)n4)cc3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060445/BDB060445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060445/BDB060445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060445/BDB060445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060445/BDB060445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060445/BDB060445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50553576 IC50 52 nM High DOI: 10.1016/j.bmcl.2020.127480
PMID: 32882416 		1