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US11058688, Example 64

E3L021033
Internal ID: BDB021033
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB021033/BDB021033.sdf
Basic Properties
Compound ID
E3L021033
Internal ID
BDB021033
Molecular formula
C27H28N8O2
Molecular weight
496.575000
Exact mass
496.233522
XLogP
3.4195
TPSA
113.8900
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
NRVPKHKXOCCHKA-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCn2c(C3CCOCC3)nc(-c3cccc4nc(-c5cnn(C)c5)c(C#N)cc34)c2C1
Aliases
BDBM511363 (preferred) US11058688, Example 64 (source_name) BDBM511363 (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:BDBM511363 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511363 Open - 10.7270/Q2CC13VN
PubChem CID139530323 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCn2c(C3CCOCC3)nc(-c3cccc4nc(-c5cnn(C)c5)c(C#N)cc34)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021033/BDB021033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021033/BDB021033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021033/BDB021033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021033/BDB021033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021033/BDB021033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM511363 IC50 4 nM Very high DOI: 10.7270/Q2CC13VN 1