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US10206931, Example 83

E3L016206
Internal ID: BDB016206
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016206/BDB016206.sdf
Basic Properties
Compound ID
E3L016206
Internal ID
BDB016206
Molecular formula
C22H23N5O
Molecular weight
373.460000
Exact mass
373.190260
XLogP
4.1875
TPSA
100.8000
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 82.00000000 nM
1 activity record(s) imported
InChIKey
CVAPCCYFIOFWPD-GFCCVEGCSA-N
SMILES
CNc1ccc(-c2ccc(C#N)c3c2N[C@H](C)CC(=O)N3)cc1C(=N)C1CC1
Aliases
BDBM349276 (preferred) US10206931, Example 83 (source_name) BDBM349276 (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:BDBM349276 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349276 Open - 10.7270/Q2GM89FR
PubChem CID132070073 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ccc(-c2ccc(C#N)c3c2N[C@H](C)CC(=O)N3)cc1C(=N)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016206/BDB016206.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016206/BDB016206.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016206/BDB016206.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016206/BDB016206.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016206/BDB016206.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349276 IC50 82 nM High DOI: 10.7270/Q2GM89FR 1