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US11292791, Example 49

E3L024526
Internal ID: BDB024526
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024526/BDB024526.sdf
Basic Properties
Compound ID
E3L024526
Internal ID
BDB024526
Molecular formula
C30H37N3O4
Molecular weight
503.643000
Exact mass
503.278407
XLogP
6.0750
TPSA
73.6600
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
OWGKXOROGYEVCM-XKCSPQBFSA-N
SMILES
COC(=O)[C@H]1CC[C@@H](n2c(Cc3ccccc3)nc3c4c(ccc32)N(C(=O)OC)[C@@H](C)CC4)CC1(C)C
Aliases
BDBM546776 (preferred) US11292791, Example 49 (source_name) BDBM546776 (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:BDBM546776 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM546776 Open - 10.7270/Q2MG7SQM
PubChem CID164514068 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H]1CC[C@@H](n2c(Cc3ccccc3)nc3c4c(ccc32)N(C(=O)OC)[C@@H](C)CC4)CC1(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024526/BDB024526.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024526/BDB024526.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024526/BDB024526.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024526/BDB024526.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024526/BDB024526.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM546776 IC50 550 nM Moderate DOI: 10.7270/Q2MG7SQM 1