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US9624247, Example 13

E3L014112
Internal ID: BDB014112
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014112/BDB014112.sdf
Basic Properties
Compound ID
E3L014112
Internal ID
BDB014112
Molecular formula
C26H22ClN7O2
Molecular weight
499.962000
Exact mass
499.152351
XLogP
4.5534
TPSA
90.4400
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 5400.00000000 nM
1 activity record(s) imported
InChIKey
XZYFNQNYLMTZIS-JOCHJYFZSA-N
SMILES
COc1ncccc1-c1nn(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3c1)[C@@H]2c1ccc(Cl)cc1
Aliases
BDBM318851 (preferred) US9624247, Example 13 (source_name) BDBM318851 (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:BDBM318851 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318851 Open - 10.7270/Q28S4S02
PubChem CID86292989 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncccc1-c1nn(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3c1)[C@@H]2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014112/BDB014112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014112/BDB014112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014112/BDB014112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014112/BDB014112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014112/BDB014112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM318851 IC50 5400 nM Low DOI: 10.7270/Q28S4S02 1