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US11292791, Example 466

E3L024925
Internal ID: BDB024925
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024925/BDB024925.sdf
Basic Properties
Compound ID
E3L024925
Internal ID
BDB024925
Molecular formula
C31H38FN3O5
Molecular weight
551.659000
Exact mass
551.279550
XLogP
6.6953
TPSA
93.8900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
RXVBNVVJQDCMOA-GTVXXBEZSA-N
SMILES
COC(=O)N1c2ccc3c(nc(C(c4ccc(OC)c(F)c4)C(C)C)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
Aliases
BDBM547193 (preferred) US11292791, Example 466 (source_name) BDBM547193 (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:BDBM547193 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547193 Open - 10.7270/Q2MG7SQM
PubChem CID154593695 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(C(c4ccc(OC)c(F)c4)C(C)C)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024925/BDB024925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024925/BDB024925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024925/BDB024925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024925/BDB024925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024925/BDB024925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547193 IC50 5.5 nM Very high DOI: 10.7270/Q2MG7SQM 1