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US10206931, Example 68

E3L016192
Internal ID: BDB016192
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016192/BDB016192.sdf
Basic Properties
Compound ID
E3L016192
Internal ID
BDB016192
Molecular formula
C20H22N2O4
Molecular weight
354.406000
Exact mass
354.157957
XLogP
3.8356
TPSA
76.6600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
DCIQNIRESVVSSL-CYBMUJFWSA-N
SMILES
CC(C)Oc1cccc(NC(=O)c2cccc3c2O[C@H](C)CC(=O)N3)c1
Aliases
BDBM349261 (preferred) US10206931, Example 68 (source_name) BDBM349261 (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:BDBM349261 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349261 Open - 10.7270/Q2GM89FR
PubChem CID121278101 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1cccc(NC(=O)c2cccc3c2O[C@H](C)CC(=O)N3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016192/BDB016192.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016192/BDB016192.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016192/BDB016192.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016192/BDB016192.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016192/BDB016192.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349261 IC50 100 nM High DOI: 10.7270/Q2GM89FR 1