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US10206931, Example 224

E3L016338
Internal ID: BDB016338
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016338/BDB016338.sdf
Basic Properties
Compound ID
E3L016338
Internal ID
BDB016338
Molecular formula
C17H19N5O
Molecular weight
309.373000
Exact mass
309.158960
XLogP
2.2849
TPSA
103.0300
HBA / HBD
4 / 5
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 102.00000000 nM
1 activity record(s) imported
InChIKey
OEIXQEOQQOODFV-SNVBAGLBSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3cccc(C(=N)NN)c3)c2N1
Aliases
BDBM349416 (preferred) US10206931, Example 224 (source_name) BDBM349416 (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:BDBM349416 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349416 Open - 10.7270/Q2GM89FR
PubChem CID132070080 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3cccc(C(=N)NN)c3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016338/BDB016338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016338/BDB016338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016338/BDB016338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016338/BDB016338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016338/BDB016338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349416 IC50 102 nM Moderate DOI: 10.7270/Q2GM89FR 1