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US11292791, Example 522

E3L024974
Internal ID: BDB024974
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024974/BDB024974.sdf
Basic Properties
Compound ID
E3L024974
Internal ID
BDB024974
Molecular formula
C29H33N3O5
Molecular weight
503.599000
Exact mass
503.242021
XLogP
6.1995
TPSA
93.8900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
YLRLZBHRDCQDMV-VOIIIXCCSA-N
SMILES
C/C=C(\Oc1ccccc1)c1nc2c3c(ccc2n1[C@@H]1CCC[C@@H](C(=O)O)C1)N(C(=O)OC)[C@@H](C)CC3
Aliases
BDBM547249 (preferred) US11292791, Example 522 (source_name) BDBM547249 (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:BDBM547249 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547249 Open - 10.7270/Q2MG7SQM
PubChem CID138479702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C(\Oc1ccccc1)c1nc2c3c(ccc2n1[C@@H]1CCC[C@@H](C(=O)O)C1)N(C(=O)OC)[C@@H](C)CC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024974/BDB024974.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024974/BDB024974.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024974/BDB024974.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024974/BDB024974.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024974/BDB024974.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547249 IC50 5.5 nM Very high DOI: 10.7270/Q2MG7SQM 1