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US9624247, Example 9

E3L014108
Internal ID: BDB014108
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014108/BDB014108.sdf
Basic Properties
Compound ID
E3L014108
Internal ID
BDB014108
Molecular formula
C23H21ClN6O
Molecular weight
432.915000
Exact mass
432.146537
XLogP
4.2908
TPSA
68.8400
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 3200.00000000 nM
1 activity record(s) imported
InChIKey
XMRBIQDRTZCVGG-OAQYLSRUSA-N
SMILES
Cc1cc(N2C(=O)c3c(C4CC4)nn(C)c3[C@H]2c2ccc(Cl)cc2)cc2c1nnn2C
Aliases
BDBM318847 (preferred) US9624247, Example 9 (source_name) BDBM318847 (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:BDBM318847 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318847 Open - 10.7270/Q28S4S02
PubChem CID86292801 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3c(C4CC4)nn(C)c3[C@H]2c2ccc(Cl)cc2)cc2c1nnn2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014108/BDB014108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014108/BDB014108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014108/BDB014108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014108/BDB014108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014108/BDB014108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM318847 IC50 3200 nM Low DOI: 10.7270/Q28S4S02 1