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US9763922, Example 18

E3L014704
Internal ID: BDB014704
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014704/BDB014704.sdf
Basic Properties
Compound ID
E3L014704
Internal ID
BDB014704
Molecular formula
C20H27N5O2
Molecular weight
369.469000
Exact mass
369.216475
XLogP
2.5149
TPSA
79.2600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
SEBNBVIRQIWDDS-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3cc(C)cc(C(=O)NC(C)C)c3)nn2C)C1
Aliases
BDBM340487 (preferred) US9763922, Example 18 (source_name) BDBM340487 (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:BDBM340487 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340487 Open - 10.7270/Q23N25G6
PubChem CID121373392 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3cc(C)cc(C(=O)NC(C)C)c3)nn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014704/BDB014704.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014704/BDB014704.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014704/BDB014704.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014704/BDB014704.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014704/BDB014704.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340487 IC50 50 nM High DOI: 10.7270/Q23N25G6 1