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US11058688, Example 4

E3L020974
Internal ID: BDB020974
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020974/BDB020974.sdf
Basic Properties
Compound ID
E3L020974
Internal ID
BDB020974
Molecular formula
C24H26FN7O2
Molecular weight
463.517000
Exact mass
463.213201
XLogP
2.6529
TPSA
83.0000
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 1262.00000000 nM
1 activity record(s) imported
InChIKey
DNPQLQWTVARREM-UHFFFAOYSA-N
SMILES
Cn1cc(-c2nn(C)c3ccc(-c4nc(C5CCOC5)n5c4CN(C(=O)CF)CC5)cc23)cn1
Aliases
BDBM511303 (preferred) US11058688, Example 4 (source_name) BDBM511303 (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:BDBM511303 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511303 Open - 10.7270/Q2CC13VN
PubChem CID139530450 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2nn(C)c3ccc(-c4nc(C5CCOC5)n5c4CN(C(=O)CF)CC5)cc23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020974/BDB020974.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020974/BDB020974.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020974/BDB020974.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020974/BDB020974.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020974/BDB020974.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM511303 IC50 1262 nM Low DOI: 10.7270/Q2CC13VN 1