< Back to small molecule database

US11292791, Example 321

E3L024791
Internal ID: BDB024791
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024791/BDB024791.sdf
Basic Properties
Compound ID
E3L024791
Internal ID
BDB024791
Molecular formula
C25H33N5O4
Molecular weight
467.570000
Exact mass
467.253255
XLogP
2.3186
TPSA
101.6200
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 50500.00000000 nM
1 activity record(s) imported
InChIKey
SOJHBEXVDKRJLN-MSOLQXFVSA-N
SMILES
COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCN[C@H](C)CO)c2CC[C@@H]1C
Aliases
BDBM547048 (preferred) US11292791, Example 321 (source_name) BDBM547048 (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:BDBM547048 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547048 Open - 10.7270/Q2MG7SQM
PubChem CID138479410 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCN[C@H](C)CO)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024791/BDB024791.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024791/BDB024791.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024791/BDB024791.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024791/BDB024791.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024791/BDB024791.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547048 IC50 50500 nM Low DOI: 10.7270/Q2MG7SQM 1