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US11292791, Example 279

E3L024750
Internal ID: BDB024750
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024750/BDB024750.sdf
Basic Properties
Compound ID
E3L024750
Internal ID
BDB024750
Molecular formula
C27H31N7O2
Molecular weight
485.592000
Exact mass
485.253923
XLogP
4.9466
TPSA
101.8200
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
ZMLNTQBPUNMMCQ-YSIASYRMSA-N
SMILES
COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H]3CCC[C@H](c4nnn[nH]4)C3)c2CC[C@@H]1C
Aliases
BDBM547006 (preferred) US11292791, Example 279 (source_name) BDBM547006 (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:BDBM547006 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547006 Open - 10.7270/Q2MG7SQM
PubChem CID138479156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H]3CCC[C@H](c4nnn[nH]4)C3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024750/BDB024750.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024750/BDB024750.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024750/BDB024750.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024750/BDB024750.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024750/BDB024750.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547006 IC50 550 nM Moderate DOI: 10.7270/Q2MG7SQM 1