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US10617680, Example 187

E3L018386
Internal ID: BDB018386
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018386/BDB018386.sdf
Basic Properties
Compound ID
E3L018386
Internal ID
BDB018386
Molecular formula
C20H22N4O3
Molecular weight
366.421000
Exact mass
366.169191
XLogP
2.6542
TPSA
78.1500
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 2750.00000000 nM
2 activity record(s) imported
InChIKey
WXBLGXWHPGKQKD-UHFFFAOYSA-N
SMILES
CCOc1cc(=O)n(C)cc1-c1cn(Cc2ccccc2)nc1NC(C)=O
Aliases
BDBM437453 (preferred) US10617680, Example 187 (source_name) BDBM437453 (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:BDBM437453 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437453 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355513 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(=O)n(C)cc1-c1cn(Cc2ccccc2)nc1NC(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018386/BDB018386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018386/BDB018386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018386/BDB018386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018386/BDB018386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018386/BDB018386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437453 IC50 2750 nM Low DOI: 10.7270/Q2Z03C91 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437453 IC50 2750 nM Low DOI: 10.7270/Q27S7RT7 1