< Back to small molecule database

US11292791, Example 611

E3L025046
Internal ID: BDB025046
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB025046/BDB025046.sdf
Basic Properties
Compound ID
E3L025046
Internal ID
BDB025046
Molecular formula
C28H35N5O4
Molecular weight
505.619000
Exact mass
505.268905
XLogP
5.2639
TPSA
110.4400
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
AIWRZNBIZPIAFM-NLWGTHIKSA-N
SMILES
COC(=O)N1c2ccc3c(nc(Cc4cncc(C(C)C)n4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
Aliases
BDBM547338 (preferred) US11292791, Example 611 (source_name) BDBM547338 (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:BDBM547338 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547338 Open - 10.7270/Q2MG7SQM
PubChem CID146951889 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(Cc4cncc(C(C)C)n4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025046/BDB025046.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025046/BDB025046.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025046/BDB025046.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025046/BDB025046.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025046/BDB025046.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547338 IC50 55 nM High DOI: 10.7270/Q2MG7SQM 1