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US11058688, Example 5

E3L020975
Internal ID: BDB020975
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020975/BDB020975.sdf
Basic Properties
Compound ID
E3L020975
Internal ID
BDB020975
Molecular formula
C24H27N7O3
Molecular weight
461.526000
Exact mass
461.217538
XLogP
2.9232
TPSA
92.2300
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 106.00000000 nM
1 activity record(s) imported
InChIKey
SSCQTPBCJGRGEN-UHFFFAOYSA-N
SMILES
COC(=O)N1CCn2c(C3CCOC3)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1
Aliases
BDBM511304 (preferred) US11058688, Example 5 (source_name) BDBM511304 (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:BDBM511304 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511304 Open - 10.7270/Q2CC13VN
PubChem CID139537554 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCn2c(C3CCOC3)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020975/BDB020975.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020975/BDB020975.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020975/BDB020975.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020975/BDB020975.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020975/BDB020975.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM511304 IC50 106 nM Moderate DOI: 10.7270/Q2CC13VN 1