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US10899769, Example 79

E3L020533
Internal ID: BDB020533
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020533/BDB020533.sdf
Basic Properties
Compound ID
E3L020533
Internal ID
BDB020533
Molecular formula
C29H32F2N8O2
Molecular weight
562.625000
Exact mass
562.261629
XLogP
4.4882
TPSA
101.1800
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 2431.00000000 nM
1 activity record(s) imported
InChIKey
AVVAVPXCFJTXEC-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCC(c2nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c3n2C(C)C(=O)N(C)C3)CC1
Aliases
BDBM480597 (preferred) US10899769, Example 79 (source_name) BDBM480597 (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:BDBM480597 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480597 Open - 10.7270/Q2H41VJJ
PubChem CID139558291 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCC(c2nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c3n2C(C)C(=O)N(C)C3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020533/BDB020533.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020533/BDB020533.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020533/BDB020533.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020533/BDB020533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020533/BDB020533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480597 IC50 2431 nM Low DOI: 10.7270/Q2H41VJJ 1