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US9624247, Example 14

E3L014113
Internal ID: BDB014113
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014113/BDB014113.sdf
Basic Properties
Compound ID
E3L014113
Internal ID
BDB014113
Molecular formula
C23H21ClN6O2
Molecular weight
448.914000
Exact mass
448.141452
XLogP
4.0604
TPSA
77.5500
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 27500.00000000 nM
1 activity record(s) imported
InChIKey
MVAYDDZVYGANLI-HXUWFJFHSA-N
SMILES
COc1cc(N2C(=O)c3c(C4CC4)nn(C)c3[C@H]2c2ccc(Cl)cc2)cn2c(C)nnc12
Aliases
BDBM318852 (preferred) US9624247, Example 14 (source_name) BDBM318852 (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:BDBM318852 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318852 Open - 10.7270/Q28S4S02
PubChem CID86292990 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2C(=O)c3c(C4CC4)nn(C)c3[C@H]2c2ccc(Cl)cc2)cn2c(C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014113/BDB014113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014113/BDB014113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014113/BDB014113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014113/BDB014113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014113/BDB014113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM318852 IC50 27500 nM Low DOI: 10.7270/Q28S4S02 1