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US10206931, Example 281

E3L016395
Internal ID: BDB016395
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016395/BDB016395.sdf
Basic Properties
Compound ID
E3L016395
Internal ID
BDB016395
Molecular formula
C19H22N2O
Molecular weight
294.398000
Exact mass
294.173213
XLogP
4.6196
TPSA
41.1300
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
PUPGIYQLBBQXGU-CYBMUJFWSA-N
SMILES
CC(C)c1cccc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1
Aliases
BDBM349473 (preferred) US10206931, Example 281 (source_name) BDBM349473 (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:BDBM349473 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349473 Open - 10.7270/Q2GM89FR
PubChem CID121277976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cccc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016395/BDB016395.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016395/BDB016395.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016395/BDB016395.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016395/BDB016395.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016395/BDB016395.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349473 IC50 100 nM High DOI: 10.7270/Q2GM89FR 1