< Back to small molecule database

US9763922, Example 20

E3L014706
Internal ID: BDB014706
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014706/BDB014706.sdf
Basic Properties
Compound ID
E3L014706
Internal ID
BDB014706
Molecular formula
C20H21N7O
Molecular weight
375.436000
Exact mass
375.180758
XLogP
2.3405
TPSA
91.7700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
OYTODPJVTYQXRG-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3cc(C#N)cc(-c4cnn(C)c4)c3)nn2C)C1
Aliases
BDBM340489 (preferred) US9763922, Example 20 (source_name) BDBM340489 (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:BDBM340489 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340489 Open - 10.7270/Q23N25G6
PubChem CID121373411 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3cc(C#N)cc(-c4cnn(C)c4)c3)nn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014706/BDB014706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014706/BDB014706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014706/BDB014706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014706/BDB014706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014706/BDB014706.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340489 IC50 20 nM High DOI: 10.7270/Q23N25G6 1