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US9550796, Example 91

E3L012554
Internal ID: BDB012554
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012554/BDB012554.sdf
Basic Properties
Compound ID
E3L012554
Internal ID
BDB012554
Molecular formula
C20H18ClN3O3
Molecular weight
383.835000
Exact mass
383.103669
XLogP
3.1356
TPSA
56.4700
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 11100.00000000 nM
1 activity record(s) imported
InChIKey
ZQXOBYVSSHZKCM-UHFFFAOYSA-N
SMILES
COc1cccc(C2c3c(ccn3C)C(=O)N2c2cc(Cl)c(=O)n(C)c2)c1
Aliases
BDBM274290 (preferred) US9550796, Example 91 (source_name) BDBM274290 (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:BDBM274290 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274290 Open - 10.7270/Q2QN68SK
PubChem CID122553421 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C2c3c(ccn3C)C(=O)N2c2cc(Cl)c(=O)n(C)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012554/BDB012554.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012554/BDB012554.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012554/BDB012554.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012554/BDB012554.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012554/BDB012554.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274290 IC50 11100 nM Low DOI: 10.7270/Q2QN68SK 1