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US10617680, Example 246

E3L018445
Internal ID: BDB018445
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018445/BDB018445.sdf
Basic Properties
Compound ID
E3L018445
Internal ID
BDB018445
Molecular formula
C25H22N4O4
Molecular weight
442.475000
Exact mass
442.164105
XLogP
3.8025
TPSA
91.3000
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 2750.00000000 nM
1 activity record(s) imported
InChIKey
YWODHGFKSMOWBM-UHFFFAOYSA-N
SMILES
COc1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cc(OC)c1OC
Aliases
BDBM437512 (preferred) US10617680, Example 246 (source_name) BDBM437512 (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:BDBM437512 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437512 Open - 10.7270/Q27S7RT7
PubChem CID135355537 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018445/BDB018445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018445/BDB018445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018445/BDB018445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018445/BDB018445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018445/BDB018445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437512 IC50 2750 nM Low DOI: 10.7270/Q27S7RT7 1