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US10206931, Example 107

E3L016230
Internal ID: BDB016230
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016230/BDB016230.sdf
Basic Properties
Compound ID
E3L016230
Internal ID
BDB016230
Molecular formula
C22H23N3O
Molecular weight
345.446000
Exact mass
345.184112
XLogP
4.6385
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 122.00000000 nM
1 activity record(s) imported
InChIKey
LPARKXQSEPQXPS-UHFFFAOYSA-N
SMILES
CC1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2C1
Aliases
BDBM349300 (preferred) US10206931, Example 107 (source_name) BDBM349300 (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:BDBM349300 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349300 Open - 10.7270/Q2GM89FR
PubChem CID121271842 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016230/BDB016230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016230/BDB016230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016230/BDB016230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016230/BDB016230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016230/BDB016230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349300 IC50 122 nM Moderate DOI: 10.7270/Q2GM89FR 1