< Back to small molecule database

US9763922, Example 33

E3L014719
Internal ID: BDB014719
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014719/BDB014719.sdf
Basic Properties
Compound ID
E3L014719
Internal ID
BDB014719
Molecular formula
C22H29N5O2
Molecular weight
395.507000
Exact mass
395.232125
XLogP
3.0839
TPSA
79.2600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
ITXIWXSAGQYLTN-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3cc(C(=O)NC(C)C)cc(C4CC4)c3)nn2C)C1
Aliases
BDBM340502 (preferred) US9763922, Example 33 (source_name) BDBM340502 (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:BDBM340502 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340502 Open - 10.7270/Q23N25G6
PubChem CID121365460 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3cc(C(=O)NC(C)C)cc(C4CC4)c3)nn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014719/BDB014719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014719/BDB014719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014719/BDB014719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014719/BDB014719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014719/BDB014719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340502 IC50 >20000 nM Low DOI: 10.7270/Q23N25G6 1