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US10206931, Example 49

E3L016174
Internal ID: BDB016174
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016174/BDB016174.sdf
Basic Properties
Compound ID
E3L016174
Internal ID
BDB016174
Molecular formula
C20H18FN3O
Molecular weight
335.382000
Exact mass
335.143390
XLogP
4.5586
TPSA
64.9200
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 736.00000000 nM
1 activity record(s) imported
InChIKey
RYLYUTXKTYSUMQ-ORVAQUOPSA-N
SMILES
C/C(=C(/F)c1cccc2c1N[C@H](C)CC(=O)N2)c1ccc(C#N)cc1
Aliases
BDBM349242 (preferred) US10206931, Example 49 (source_name) BDBM349242 (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:BDBM349242 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349242 Open - 10.7270/Q2GM89FR
PubChem CID121271815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C(/F)c1cccc2c1N[C@H](C)CC(=O)N2)c1ccc(C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016174/BDB016174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016174/BDB016174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016174/BDB016174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016174/BDB016174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016174/BDB016174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349242 IC50 736 nM Moderate DOI: 10.7270/Q2GM89FR 1