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US10206931, Example 135

E3L016252
Internal ID: BDB016252
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016252/BDB016252.sdf
Basic Properties
Compound ID
E3L016252
Internal ID
BDB016252
Molecular formula
C18H22N2O
Molecular weight
282.387000
Exact mass
282.173213
XLogP
3.7610
TPSA
41.1300
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 2350.00000000 nM
1 activity record(s) imported
InChIKey
MGXIMHWYSAMDAC-CYBMUJFWSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(C#CC3CCCCC3)c2N1
Aliases
BDBM349327 (preferred) US10206931, Example 135 (source_name) BDBM349327 (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:BDBM349327 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349327 Open - 10.7270/Q2GM89FR
PubChem CID121277968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(C#CC3CCCCC3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016252/BDB016252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016252/BDB016252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016252/BDB016252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016252/BDB016252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016252/BDB016252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349327 IC50 2350 nM Low DOI: 10.7270/Q2GM89FR 1