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US9890166, Example 93

E3L016862
Internal ID: BDB016862
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016862/BDB016862.sdf
Basic Properties
Compound ID
E3L016862
Internal ID
BDB016862
Molecular formula
C26H25ClN6O3
Molecular weight
504.978000
Exact mass
504.167666
XLogP
3.9602
TPSA
84.5500
HBA / HBD
7 / 0
Rotatable bonds
4
Heavy atoms / rings
36 / 7
Activity summary
IC50 unknown 2700.00000000 nM
1 activity record(s) imported
InChIKey
OIAZLVBSFCYPRC-UHFFFAOYSA-N
SMILES
CN1N=NC2C=CC(N3C(=O)c4nc(C5=CCOCC5)n(C5COC5)c4C3c3ccc(Cl)cc3)=CC21
Aliases
BDBM380706 (preferred) US9890166, Example 93 (source_name) BDBM380706 (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:BDBM380706 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380706 Open - 10.7270/Q2TM7DFQ
PubChem CID121289043 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1N=NC2C=CC(N3C(=O)c4nc(C5=CCOCC5)n(C5COC5)c4C3c3ccc(Cl)cc3)=CC21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016862/BDB016862.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016862/BDB016862.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016862/BDB016862.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016862/BDB016862.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016862/BDB016862.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380706 IC50 2700 nM Low DOI: 10.7270/Q2TM7DFQ 1