< Back to small molecule database

US9763922, Example 231

E3L014890
Internal ID: BDB014890
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014890/BDB014890.sdf
Basic Properties
Compound ID
E3L014890
Internal ID
BDB014890
Molecular formula
C22H26N6O
Molecular weight
390.491000
Exact mass
390.216809
XLogP
2.9575
TPSA
67.9800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
RBUPMYFDQDVHFS-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3cc4c(c(-c5cnn(C)c5)c3)CCC4)nn2C)C1
Aliases
BDBM340705 (preferred) US9763922, Example 231 (source_name) BDBM340705 (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:BDBM340705 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340705 Open - 10.7270/Q23N25G6
PubChem CID121373344 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3cc4c(c(-c5cnn(C)c5)c3)CCC4)nn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014890/BDB014890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014890/BDB014890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014890/BDB014890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014890/BDB014890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014890/BDB014890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340705 IC50 17 nM High DOI: 10.7270/Q23N25G6 1