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US11292791, Example 147

E3L024622
Internal ID: BDB024622
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024622/BDB024622.sdf
Basic Properties
Compound ID
E3L024622
Internal ID
BDB024622
Molecular formula
C29H36N4O4
Molecular weight
504.631000
Exact mass
504.273656
XLogP
4.7444
TPSA
96.6900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
XFPVGQUUCUBDDX-CVDCTZTESA-N
SMILES
COC(=O)N1c2ccc3c(nc(C[C@H](C(=O)O)c4ccccc4)n3CCC3CCNCC3)c2CC[C@@H]1C
Aliases
BDBM546874 (preferred) US11292791, Example 147 (source_name) BDBM546874 (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:BDBM546874 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM546874 Open - 10.7270/Q2MG7SQM
PubChem CID164514093 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(C[C@H](C(=O)O)c4ccccc4)n3CCC3CCNCC3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024622/BDB024622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024622/BDB024622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024622/BDB024622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024622/BDB024622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024622/BDB024622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM546874 IC50 550 nM Moderate DOI: 10.7270/Q2MG7SQM 1