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US10206931, Example 59

E3L016183
Internal ID: BDB016183
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016183/BDB016183.sdf
Basic Properties
Compound ID
E3L016183
Internal ID
BDB016183
Molecular formula
C19H19N5O
Molecular weight
333.395000
Exact mass
333.158960
XLogP
3.4294
TPSA
100.8000
HBA / HBD
5 / 4
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 385.00000000 nM
1 activity record(s) imported
InChIKey
HRSKUPBGUBVVAI-LLVKDONJSA-N
SMILES
CNc1ccc(-c2cccc3c2N[C@H](C)CC(=O)N3)cc1C(=N)C#N
Aliases
BDBM349252 (preferred) US10206931, Example 59 (source_name) BDBM349252 (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:BDBM349252 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349252 Open - 10.7270/Q2GM89FR
PubChem CID132070042 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)C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016183/BDB016183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016183/BDB016183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016183/BDB016183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016183/BDB016183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016183/BDB016183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349252 IC50 385 nM Moderate DOI: 10.7270/Q2GM89FR 1