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US10899769, Example 6

E3L020462
Internal ID: BDB020462
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020462/BDB020462.sdf
Basic Properties
Compound ID
E3L020462
Internal ID
BDB020462
Molecular formula
C24H24N6O2
Molecular weight
428.496000
Exact mass
428.196074
XLogP
2.7107
TPSA
89.0700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
BUYTYUQDGLXJGJ-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cc3cccc(-c4nc(C5CC5)n5c4CN(CCO)C(=O)C5)c3cn2)cn1
Aliases
BDBM480498 (preferred) US10899769, Example 6 (source_name) BDBM480498 (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:BDBM480498 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480498 Open - 10.7270/Q2H41VJJ
PubChem CID139558254 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cc3cccc(-c4nc(C5CC5)n5c4CN(CCO)C(=O)C5)c3cn2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020462/BDB020462.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020462/BDB020462.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020462/BDB020462.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020462/BDB020462.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020462/BDB020462.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480498 IC50 25000 nM Low DOI: 10.7270/Q2H41VJJ 1