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US11058688, Example 12

E3L020982
Internal ID: BDB020982
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020982/BDB020982.sdf
Basic Properties
Compound ID
E3L020982
Internal ID
BDB020982
Molecular formula
C25H28N8O2
Molecular weight
472.553000
Exact mass
472.233522
XLogP
2.1451
TPSA
94.0800
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 341.00000000 nM
1 activity record(s) imported
InChIKey
OIKRVNKISWALQH-UHFFFAOYSA-N
SMILES
CC(=O)N1CCn2c(C3CN(C(C)=O)C3)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1
Aliases
BDBM511311 (preferred) US11058688, Example 12 (source_name) BDBM511311 (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:BDBM511311 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511311 Open - 10.7270/Q2CC13VN
PubChem CID139530439 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCn2c(C3CN(C(C)=O)C3)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020982/BDB020982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020982/BDB020982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020982/BDB020982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020982/BDB020982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020982/BDB020982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM511311 IC50 341 nM Moderate DOI: 10.7270/Q2CC13VN 1