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US10899769, Example 104

E3L020557
Internal ID: BDB020557
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020557/BDB020557.sdf
Basic Properties
Compound ID
E3L020557
Internal ID
BDB020557
Molecular formula
C27H30N6O2
Molecular weight
470.577000
Exact mass
470.243024
XLogP
4.2342
TPSA
78.0700
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
CJXAYERMOVPZCD-UHFFFAOYSA-N
SMILES
Cc1ccc2cc(-c3cnn(C)c3)ncc2c1-c1nc(C2CCOCC2)n2c1CN(C)C(=O)C2C
Aliases
BDBM480625 (preferred) US10899769, Example 104 (source_name) BDBM480625 (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:BDBM480625 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480625 Open - 10.7270/Q2H41VJJ
PubChem CID139570815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2cc(-c3cnn(C)c3)ncc2c1-c1nc(C2CCOCC2)n2c1CN(C)C(=O)C2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020557/BDB020557.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020557/BDB020557.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020557/BDB020557.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020557/BDB020557.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020557/BDB020557.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480625 IC50 25000 nM Low DOI: 10.7270/Q2H41VJJ 1