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US10617680, Example 72

E3L018271
Internal ID: BDB018271
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018271/BDB018271.sdf
Basic Properties
Compound ID
E3L018271
Internal ID
BDB018271
Molecular formula
C22H25N5O2
Molecular weight
391.475000
Exact mass
391.200825
XLogP
2.0119
TPSA
72.1600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 2750.00000000 nM
2 activity record(s) imported
InChIKey
OGBNEWXOTNOPGY-LJQANCHMSA-N
SMILES
CC(=O)N[C@@H]1CCN(c2cc(=O)n(C)cc2-c2cnn(Cc3ccccc3)c2)C1
Aliases
BDBM437338 (preferred) US10617680, Example 72 (source_name) BDBM437338 (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:BDBM437338 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437338 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355421 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H]1CCN(c2cc(=O)n(C)cc2-c2cnn(Cc3ccccc3)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018271/BDB018271.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018271/BDB018271.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018271/BDB018271.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018271/BDB018271.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018271/BDB018271.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437338 IC50 2750 nM Low DOI: 10.7270/Q2Z03C91 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437338 IC50 2750 nM Low DOI: 10.7270/Q27S7RT7 1