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US11292791, Example 311

E3L024781
Internal ID: BDB024781
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024781/BDB024781.sdf
Basic Properties
Compound ID
E3L024781
Internal ID
BDB024781
Molecular formula
C27H39N7O2
Molecular weight
493.656000
Exact mass
493.316523
XLogP
3.4090
TPSA
71.6600
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 50500.00000000 nM
1 activity record(s) imported
InChIKey
NTTXVLOBMWPRFP-NRFANRHFSA-N
SMILES
COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CCN(C(C)C)CC3)c2CC[C@@H]1C
Aliases
BDBM547038 (preferred) US11292791, Example 311 (source_name) BDBM547038 (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:BDBM547038 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547038 Open - 10.7270/Q2MG7SQM
PubChem CID138479428 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CCN(C(C)C)CC3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024781/BDB024781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024781/BDB024781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024781/BDB024781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024781/BDB024781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024781/BDB024781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547038 IC50 50500 nM Low DOI: 10.7270/Q2MG7SQM 1