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US10206931, Example 268

E3L016382
Internal ID: BDB016382
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016382/BDB016382.sdf
Basic Properties
Compound ID
E3L016382
Internal ID
BDB016382
Molecular formula
C22H29N5O2Si
Molecular weight
423.593000
Exact mass
423.209052
XLogP
4.5532
TPSA
81.0700
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 317.00000000 nM
1 activity record(s) imported
InChIKey
YRGNLFAIFPXFJB-OAHLLOKOSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3cnc4c(c3)ncn4COCC[Si](C)(C)C)c2N1
Aliases
BDBM349460 (preferred) US10206931, Example 268 (source_name) BDBM349460 (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:BDBM349460 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349460 Open - 10.7270/Q2GM89FR
PubChem CID139208476 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3cnc4c(c3)ncn4COCC[Si](C)(C)C)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016382/BDB016382.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016382/BDB016382.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016382/BDB016382.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016382/BDB016382.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016382/BDB016382.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349460 IC50 317 nM Moderate DOI: 10.7270/Q2GM89FR 1