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US9890166, Example 5

E3L016782
Internal ID: BDB016782
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016782/BDB016782.sdf
Basic Properties
Compound ID
E3L016782
Internal ID
BDB016782
Molecular formula
C24H20ClN5O3
Molecular weight
461.909000
Exact mass
461.125467
XLogP
3.8906
TPSA
93.1100
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 560.00000000 nM
1 activity record(s) imported
InChIKey
XNRZMTWJFLFRMR-OAQYLSRUSA-N
SMILES
COc1ccc(-c2nc3c([nH]2)[C@@H](c2ccc(Cl)cc2)N(c2cc(C)c(=O)n(C)c2)C3=O)cn1
Aliases
BDBM380619 (preferred) US9890166, Example 5 (source_name) BDBM380619 (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:BDBM380619 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380619 Open - 10.7270/Q2TM7DFQ
PubChem CID86567243 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc3c([nH]2)[C@@H](c2ccc(Cl)cc2)N(c2cc(C)c(=O)n(C)c2)C3=O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016782/BDB016782.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016782/BDB016782.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016782/BDB016782.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016782/BDB016782.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016782/BDB016782.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380619 IC50 560 nM Moderate DOI: 10.7270/Q2TM7DFQ 1