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US9763922, Example 171

E3L014849
Internal ID: BDB014849
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014849/BDB014849.sdf
Basic Properties
Compound ID
E3L014849
Internal ID
BDB014849
Molecular formula
C21H25N7O2
Molecular weight
407.478000
Exact mass
407.206973
XLogP
1.8072
TPSA
111.0700
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
ZTRUEZLVZHTHRR-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2CCC(N)=O)C1
Aliases
BDBM340644 (preferred) US9763922, Example 171 (source_name) BDBM340644 (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:BDBM340644 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340644 Open - 10.7270/Q23N25G6
PubChem CID121373030 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2CCC(N)=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014849/BDB014849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014849/BDB014849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014849/BDB014849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014849/BDB014849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014849/BDB014849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340644 IC50 60 nM High DOI: 10.7270/Q23N25G6 1