< Back to small molecule database

US12486251, Example 3

E3L003286
Internal ID: BDB003286
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003286/BDB003286.sdf
Basic Properties
Compound ID
E3L003286
Internal ID
BDB003286
Molecular formula
C24H21F2N5O
Molecular weight
433.462000
Exact mass
433.171417
XLogP
4.7561
TPSA
77.0400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 245.00000000 nM
1 activity record(s) imported
InChIKey
ULMIPFIFTWOJIF-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cc3c(cc2C(F)F)N(c2nc(C(N)=O)cc4ccccc24)CCC3)cn1
Aliases
BDBM67552 (preferred) US12486251, Example 3 (source_name) BDBM67552 (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:BDBM67552 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM67552 Open - 10.1016/j.bmcl.2008.05.064
PubChem CID167524063 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cc3c(cc2C(F)F)N(c2nc(C(N)=O)cc4ccccc24)CCC3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003286/BDB003286.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003286/BDB003286.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003286/BDB003286.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003286/BDB003286.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003286/BDB003286.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM67552 IC50 245 nM Moderate DOI: 10.1016/j.bmcl.2008.05.064 1