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US11292791, Example 196

E3L024671
Internal ID: BDB024671
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024671/BDB024671.sdf
Basic Properties
Compound ID
E3L024671
Internal ID
BDB024671
Molecular formula
C27H33N3O4
Molecular weight
463.578000
Exact mass
463.247107
XLogP
5.7158
TPSA
84.6600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
JYDSZSZIUUDWEQ-LAUBAEHRSA-N
SMILES
CCC(CC)n1c(C[C@@H](C(=O)O)c2ccccc2)nc2c3c(ccc21)N(C(=O)OC)[C@@H](C)CC3
Aliases
BDBM546923 (preferred) US11292791, Example 196 (source_name) BDBM546923 (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:BDBM546923 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM546923 Open - 10.7270/Q2MG7SQM
PubChem CID164514142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CC)n1c(C[C@@H](C(=O)O)c2ccccc2)nc2c3c(ccc21)N(C(=O)OC)[C@@H](C)CC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024671/BDB024671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024671/BDB024671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024671/BDB024671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024671/BDB024671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024671/BDB024671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM546923 IC50 55 nM High DOI: 10.7270/Q2MG7SQM 1