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US10696655, Example 29

E3L018922
Internal ID: BDB018922
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018922/BDB018922.sdf
Basic Properties
Compound ID
E3L018922
Internal ID
BDB018922
Molecular formula
C24H23N5O
Molecular weight
397.482000
Exact mass
397.190260
XLogP
4.0792
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 160.00000000 nM
2 activity record(s) imported
InChIKey
VQFOVJDTBCOPJC-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc2nccc(N3CCCc4cc(-c5cnn(C)c5)ccc43)c2c1
Aliases
BDBM448556 (preferred) US10696655, Example 29 (source_name) BDBM448556 (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:BDBM448556 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448556 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8
PubChem CID132181421 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2nccc(N3CCCc4cc(-c5cnn(C)c5)ccc43)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018922/BDB018922.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018922/BDB018922.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018922/BDB018922.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018922/BDB018922.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018922/BDB018922.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448556 IC50 160 nM Moderate DOI: 10.7270/Q2BV7KP0 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448556 IC50 160 nM Moderate DOI: 10.7270/Q2BC42Q8 1