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US11058688, Example 26

E3L020996
Internal ID: BDB020996
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020996/BDB020996.sdf
Basic Properties
Compound ID
E3L020996
Internal ID
BDB020996
Molecular formula
C22H24N8O
Molecular weight
416.489000
Exact mass
416.207307
XLogP
2.4718
TPSA
86.6600
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 181.00000000 nM
1 activity record(s) imported
InChIKey
FMSQCJHQOVQQNT-UHFFFAOYSA-N
SMILES
CC(=O)N1CCn2c(C3CC3)nc(-c3cnc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1
Aliases
BDBM511325 (preferred) US11058688, Example 26 (source_name) BDBM511325 (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:BDBM511325 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511325 Open - 10.7270/Q2CC13VN
PubChem CID139530417 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCn2c(C3CC3)nc(-c3cnc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020996/BDB020996.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020996/BDB020996.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020996/BDB020996.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020996/BDB020996.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020996/BDB020996.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM511325 IC50 181 nM Moderate DOI: 10.7270/Q2CC13VN 1