< Back to small molecule database

US10899769, Example 2

E3L020458
Internal ID: BDB020458
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020458/BDB020458.sdf
Basic Properties
Compound ID
E3L020458
Internal ID
BDB020458
Molecular formula
C22H23N7O
Molecular weight
401.474000
Exact mass
401.196408
XLogP
2.6867
TPSA
73.7700
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
30 / 6
Activity summary
IC50 unknown 6815.00000000 nM
2 activity record(s) imported
InChIKey
FUFJLQXFXSHZQR-UHFFFAOYSA-N
SMILES
CN1Cc2c(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)nc(C3CC3)n2CC1=O
Aliases
BDBM480485 (preferred) US10899769, Example 2 (source_name) BDBM480485 (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:BDBM480485 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480485 Open - 10.7270/Q2H41VJJ
PubChem CID139558229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1Cc2c(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)nc(C3CC3)n2CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020458/BDB020458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020458/BDB020458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020458/BDB020458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020458/BDB020458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020458/BDB020458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480485 IC50 6815 nM Low DOI: 10.7270/Q2H41VJJ 2 source records