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BDBM318840

E3L014101
Internal ID: BDB014101
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014101/BDB014101.sdf
Basic Properties
Compound ID
E3L014101
Internal ID
BDB014101
Molecular formula
C23H23ClN6O
Molecular weight
434.931000
Exact mass
434.162187
XLogP
3.9907
TPSA
86.3800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 6000.00000000 nM
1 activity record(s) imported
InChIKey
KVTLTFKBEFZOGC-OAQYLSRUSA-N
SMILES
CNC1=C(C(=N)C2CC2)C(=O)N(c2cc(C)c3nnc(C)n3c2)[C@@H]1c1ccc(Cl)cc1
Aliases
BDBM318840 (preferred) BDBM318840 (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:BDBM318840 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318840 Open - 10.7270/Q28S4S02
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC1=C(C(=N)C2CC2)C(=O)N(c2cc(C)c3nnc(C)n3c2)[C@@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014101/BDB014101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014101/BDB014101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014101/BDB014101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014101/BDB014101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014101/BDB014101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM318840 IC50 6000 nM Low DOI: 10.7270/Q28S4S02 1