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US10899769, Example 63

E3L020517
Internal ID: BDB020517
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020517/BDB020517.sdf
Basic Properties
Compound ID
E3L020517
Internal ID
BDB020517
Molecular formula
C25H26N6O
Molecular weight
426.524000
Exact mass
426.216809
XLogP
4.2176
TPSA
68.8400
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 76.00000000 nM
1 activity record(s) imported
InChIKey
RWUFFMJUVGICHP-UHFFFAOYSA-N
SMILES
Cc1nn(C)cc1-c1cc2cccc(-c3nc(C4CC4)n4c3CN(C)C(=O)C4C)c2cn1
Aliases
BDBM480580 (preferred) US10899769, Example 63 (source_name) BDBM480580 (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:BDBM480580 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480580 Open - 10.7270/Q2H41VJJ
PubChem CID139558453 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)cc1-c1cc2cccc(-c3nc(C4CC4)n4c3CN(C)C(=O)C4C)c2cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020517/BDB020517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020517/BDB020517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020517/BDB020517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020517/BDB020517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020517/BDB020517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480580 IC50 76 nM High DOI: 10.7270/Q2H41VJJ 1