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US11292791, Example 328

E3L024798
Internal ID: BDB024798
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024798/BDB024798.sdf
Basic Properties
Compound ID
E3L024798
Internal ID
BDB024798
Molecular formula
C27H35N5O4
Molecular weight
493.608000
Exact mass
493.268905
XLogP
2.8528
TPSA
101.6200
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 50500.00000000 nM
1 activity record(s) imported
InChIKey
SDLQFJPGDPFQGI-IBGZPJMESA-N
SMILES
COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCNCC3(O)CCC3)c2CC[C@@H]1C
Aliases
BDBM547055 (preferred) US11292791, Example 328 (source_name) BDBM547055 (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:BDBM547055 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547055 Open - 10.7270/Q2MG7SQM
PubChem CID138479180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCNCC3(O)CCC3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024798/BDB024798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024798/BDB024798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024798/BDB024798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024798/BDB024798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024798/BDB024798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547055 IC50 50500 nM Low DOI: 10.7270/Q2MG7SQM 1