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US11292791, Example 771

E3L025162
Internal ID: BDB025162
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB025162/BDB025162.sdf
Basic Properties
Compound ID
E3L025162
Internal ID
BDB025162
Molecular formula
C23H29N5O4S
Molecular weight
471.583000
Exact mass
471.194025
XLogP
3.3036
TPSA
99.3200
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 55.00000000 nM
4 activity record(s) imported
InChIKey
BZHMMDCGNGAACS-CGZBRXJRSA-N
SMILES
COC(=O)N1c2ccc3c(nc(C(C)Cn4cccn4)n3C3CCS(=O)(=O)C3)c2CC[C@@H]1C
Aliases
BDBM547498 (preferred) US11292791, Example 771 (source_name) BDBM547498 (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:BDBM547498 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547498 Open - 10.7270/Q2MG7SQM
PubChem CID138479223 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(C(C)Cn4cccn4)n3C3CCS(=O)(=O)C3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025162/BDB025162.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025162/BDB025162.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025162/BDB025162.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025162/BDB025162.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025162/BDB025162.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547498 IC50 50500 nM Low DOI: 10.7270/Q2MG7SQM 2 source records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547498 IC50 55 nM High DOI: 10.7270/Q2MG7SQM 2 source records