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US10696655, Example 2

E3L018900
Internal ID: BDB018900
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018900/BDB018900.sdf
Basic Properties
Compound ID
E3L018900
Internal ID
BDB018900
Molecular formula
C19H19N5O2
Molecular weight
349.394000
Exact mass
349.153875
XLogP
2.4128
TPSA
93.3700
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 321.00000000 nM
2 activity record(s) imported
InChIKey
CTSRZBZJYQPTNA-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCOc2ccc(-c3nc(N)cc4cnccc34)cc2C1
Aliases
BDBM448529 (preferred) US10696655, Example 2 (source_name) BDBM448529 (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:BDBM448529 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448529 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8
PubChem CID132181510 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCOc2ccc(-c3nc(N)cc4cnccc34)cc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018900/BDB018900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018900/BDB018900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018900/BDB018900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018900/BDB018900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018900/BDB018900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448529 IC50 321 nM Moderate DOI: 10.7270/Q2BC42Q8 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448529 IC50 321 nM Moderate DOI: 10.7270/Q2BV7KP0 1