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US11292791, Example 729

E3L025132
Internal ID: BDB025132
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB025132/BDB025132.sdf
Basic Properties
Compound ID
E3L025132
Internal ID
BDB025132
Molecular formula
C28H39N3O5
Molecular weight
497.636000
Exact mass
497.288971
XLogP
5.5074
TPSA
93.8900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 55.00000000 nM
2 activity record(s) imported
InChIKey
QNYHQAAZKDGDRI-OXAFFQKASA-N
SMILES
COC(=O)N1c2ccc3c(nc(CC4CCC(OC)CC4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
Aliases
BDBM547456 (preferred) US11292791, Example 729 (source_name) BDBM547456 (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:BDBM547456 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547456 Open - 10.7270/Q2MG7SQM
PubChem CID146695069 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(CC4CCC(OC)CC4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025132/BDB025132.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025132/BDB025132.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025132/BDB025132.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025132/BDB025132.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025132/BDB025132.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547456 IC50 55 nM High DOI: 10.7270/Q2MG7SQM 2 source records