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US9624247, Example 24

E3L014122
Internal ID: BDB014122
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014122/BDB014122.sdf
Basic Properties
Compound ID
E3L014122
Internal ID
BDB014122
Molecular formula
C22H20ClN7O
Molecular weight
433.903000
Exact mass
433.141786
XLogP
3.7552
TPSA
81.2100
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 19200.00000000 nM
1 activity record(s) imported
InChIKey
AVVWKDYUXSFEJL-LJQANCHMSA-N
SMILES
Cc1cc(N2C(=O)c3c(C4CC4)nn(C)c3[C@H]2c2ccc(Cl)cc2)nn2c(C)nnc12
Aliases
BDBM318861 (preferred) US9624247, Example 24 (source_name) BDBM318861 (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:BDBM318861 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318861 Open - 10.7270/Q28S4S02
PubChem CID86290954 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)nn2c(C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014122/BDB014122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014122/BDB014122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014122/BDB014122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014122/BDB014122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014122/BDB014122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM318861 IC50 19200 nM Low DOI: 10.7270/Q28S4S02 1