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US10206931, Example 27

E3L016152
Internal ID: BDB016152
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016152/BDB016152.sdf
Basic Properties
Compound ID
E3L016152
Internal ID
BDB016152
Molecular formula
C18H20N4O
Molecular weight
308.385000
Exact mass
308.163711
XLogP
3.5356
TPSA
77.0100
HBA / HBD
4 / 4
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 306.00000000 nM
1 activity record(s) imported
InChIKey
PVUYGRKMFZUXNG-LLVKDONJSA-N
SMILES
CNc1ccc(-c2cccc3c2N[C@H](C)CC(=O)N3)cc1C=N
Aliases
BDBM349220 (preferred) US10206931, Example 27 (source_name) BDBM349220 (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:BDBM349220 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349220 Open - 10.7270/Q2GM89FR
PubChem CID132070052 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ccc(-c2cccc3c2N[C@H](C)CC(=O)N3)cc1C=N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016152/BDB016152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016152/BDB016152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016152/BDB016152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016152/BDB016152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016152/BDB016152.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349220 IC50 306 nM Moderate DOI: 10.7270/Q2GM89FR 1