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US11292791, Example 271

E3L024743
Internal ID: BDB024743
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024743/BDB024743.sdf
Basic Properties
Compound ID
E3L024743
Internal ID
BDB024743
Molecular formula
C21H27N5O4S
Molecular weight
445.545000
Exact mass
445.178375
XLogP
2.4276
TPSA
99.3200
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 50500.00000000 nM
1 activity record(s) imported
InChIKey
YNWSWLUNEWYXMU-HNNXBMFYSA-N
SMILES
COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCS(C)(=O)=O)c2CC[C@@H]1C
Aliases
BDBM546998 (preferred) US11292791, Example 271 (source_name) BDBM546998 (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:BDBM546998 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM546998 Open - 10.7270/Q2MG7SQM
PubChem CID154593640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCS(C)(=O)=O)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024743/BDB024743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024743/BDB024743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024743/BDB024743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024743/BDB024743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024743/BDB024743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM546998 IC50 50500 nM Low DOI: 10.7270/Q2MG7SQM 1