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US9763922, Example 21

E3L014707
Internal ID: BDB014707
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014707/BDB014707.sdf
Basic Properties
Compound ID
E3L014707
Internal ID
BDB014707
Molecular formula
C20H26N6O
Molecular weight
366.469000
Exact mass
366.216809
XLogP
2.5104
TPSA
86.0400
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
VPENCLLOCSRRGB-UHFFFAOYSA-N
SMILES
CNC1=C(C(=N)Nc2cc(C)cc(-c3cnn(C)c3)c2)CN(C(C)=O)CC1
Aliases
BDBM340490 (preferred) US9763922, Example 21 (source_name) BDBM340490 (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:BDBM340490 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340490 Open - 10.7270/Q23N25G6
PubChem CID137161598 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC1=C(C(=N)Nc2cc(C)cc(-c3cnn(C)c3)c2)CN(C(C)=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014707/BDB014707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014707/BDB014707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014707/BDB014707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014707/BDB014707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014707/BDB014707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340490 IC50 10 nM Very high DOI: 10.7270/Q23N25G6 1