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US9890166, Example 45

E3L016814
Internal ID: BDB016814
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016814/BDB016814.sdf
Basic Properties
Compound ID
E3L016814
Internal ID
BDB016814
Molecular formula
C27H26ClN5O3
Molecular weight
503.990000
Exact mass
503.172417
XLogP
4.9449
TPSA
82.2500
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
CBNDXTMVECMPGV-JOCHJYFZSA-N
SMILES
COc1ncccc1-c1nc2c(n1C(C)C)C(=O)N(c1cc(C)c(=O)n(C)c1)[C@@H]2c1ccc(Cl)cc1
Aliases
BDBM380658 (preferred) US9890166, Example 45 (source_name) BDBM380658 (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:BDBM380658 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380658 Open - 10.7270/Q2TM7DFQ
PubChem CID86567780 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncccc1-c1nc2c(n1C(C)C)C(=O)N(c1cc(C)c(=O)n(C)c1)[C@@H]2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016814/BDB016814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016814/BDB016814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016814/BDB016814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016814/BDB016814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016814/BDB016814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380658 IC50 1000 nM Moderate DOI: 10.7270/Q2TM7DFQ 1