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US11020380, Example 313

E3L020911
Internal ID: BDB020911
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020911/BDB020911.sdf
Basic Properties
Compound ID
E3L020911
Internal ID
BDB020911
Molecular formula
C26H30N6O2
Molecular weight
458.566000
Exact mass
458.243024
XLogP
3.6456
TPSA
78.0700
HBA / HBD
6 / 0
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
VFISDLLUGODYTF-UHFFFAOYSA-N
SMILES
CC(c1ccccc1)n1cc(-c2cn(C)c(=O)cc2-c2cnc(OCCCN(C)C)nc2)cn1
Aliases
BDBM499625 (preferred) US11020380, Example 313 (source_name) BDBM499625 (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:BDBM499625 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM499625 Open - 10.7270/Q2Z03C91
PubChem CID146626450 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ccccc1)n1cc(-c2cn(C)c(=O)cc2-c2cnc(OCCCN(C)C)nc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020911/BDB020911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020911/BDB020911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020911/BDB020911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020911/BDB020911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020911/BDB020911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM499625 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1