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US10696655, Example 3

E3L018901
Internal ID: BDB018901
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018901/BDB018901.sdf
Basic Properties
Compound ID
E3L018901
Internal ID
BDB018901
Molecular formula
C20H22N4O2
Molecular weight
350.422000
Exact mass
350.174276
XLogP
3.0825
TPSA
59.3900
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 57.00000000 nM
2 activity record(s) imported
InChIKey
VREYOTRCCHNZLF-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCOc2ccc(-c3c(C)ccc4c3cnn4C)cc2C1
Aliases
BDBM448530 (preferred) US10696655, Example 3 (source_name) BDBM448530 (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:BDBM448530 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448530 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8
PubChem CID132181513 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCOc2ccc(-c3c(C)ccc4c3cnn4C)cc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018901/BDB018901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018901/BDB018901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018901/BDB018901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018901/BDB018901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018901/BDB018901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448530 IC50 57 nM High DOI: 10.7270/Q2BC42Q8 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448530 IC50 57 nM High DOI: 10.7270/Q2BV7KP0 1