< Back to small molecule database

US11058688, Example 109

E3L021076
Internal ID: BDB021076
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB021076/BDB021076.sdf
Basic Properties
Compound ID
E3L021076
Internal ID
BDB021076
Molecular formula
C28H34N6O2
Molecular weight
486.620000
Exact mass
486.274324
XLogP
4.4219
TPSA
68.4200
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
36 / 7
Activity summary
IC50 unknown 349.00000000 nM
1 activity record(s) imported
InChIKey
JGZFCKRISZREHQ-UHFFFAOYSA-N
SMILES
CC(=O)N1CCn2c(C3CC3)nc(N3CCCc4cc(-c5cnn(C6CCOCC6)c5)ccc43)c2C1
Aliases
BDBM511410 (preferred) US11058688, Example 109 (source_name) BDBM511410 (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:BDBM511410 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511410 Open - 10.7270/Q2CC13VN
PubChem CID139530381 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCn2c(C3CC3)nc(N3CCCc4cc(-c5cnn(C6CCOCC6)c5)ccc43)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021076/BDB021076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021076/BDB021076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021076/BDB021076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021076/BDB021076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021076/BDB021076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM511410 IC50 349 nM Moderate DOI: 10.7270/Q2CC13VN 1