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US10899769, Example 42

E3L020498
Internal ID: BDB020498
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020498/BDB020498.sdf
Basic Properties
Compound ID
E3L020498
Internal ID
BDB020498
Molecular formula
C25H26FN7O2
Molecular weight
475.528000
Exact mass
475.213201
XLogP
3.3131
TPSA
83.0000
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 3334.00000000 nM
1 activity record(s) imported
InChIKey
XQVDPCPKGHQYKU-UHFFFAOYSA-N
SMILES
CC1C(=O)N(C)Cc2c(-c3cc4c(-c5cnn(C)c5)nn(C)c4cc3F)nc(C3=CCOCC3)n21
Aliases
BDBM480558 (preferred) US10899769, Example 42 (source_name) BDBM480558 (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:BDBM480558 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480558 Open - 10.7270/Q2H41VJJ
PubChem CID139558343 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1C(=O)N(C)Cc2c(-c3cc4c(-c5cnn(C)c5)nn(C)c4cc3F)nc(C3=CCOCC3)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020498/BDB020498.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020498/BDB020498.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020498/BDB020498.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020498/BDB020498.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020498/BDB020498.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480558 IC50 3334 nM Low DOI: 10.7270/Q2H41VJJ 1