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US11292791, Example 149

E3L024624
Internal ID: BDB024624
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024624/BDB024624.sdf
Basic Properties
Compound ID
E3L024624
Internal ID
BDB024624
Molecular formula
C28H34N4O4
Molecular weight
490.604000
Exact mass
490.258006
XLogP
4.3543
TPSA
96.6900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
UOVOTSUOILXXCK-AVRDEDQJSA-N
SMILES
COC(=O)N1c2ccc3c(nc(C[C@H](C(=O)O)c4ccccc4)n3CC3CCNCC3)c2CC[C@@H]1C
Aliases
BDBM546876 (preferred) US11292791, Example 149 (source_name) BDBM546876 (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:BDBM546876 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM546876 Open - 10.7270/Q2MG7SQM
PubChem CID164514095 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(C[C@H](C(=O)O)c4ccccc4)n3CC3CCNCC3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024624/BDB024624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024624/BDB024624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024624/BDB024624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024624/BDB024624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024624/BDB024624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM546876 IC50 55 nM High DOI: 10.7270/Q2MG7SQM 1