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BDBM380651

E3L016807
Internal ID: BDB016807
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016807/BDB016807.sdf
Basic Properties
Compound ID
E3L016807
Internal ID
BDB016807
Molecular formula
C27H23ClN6O2
Molecular weight
498.974000
Exact mass
498.157102
XLogP
4.6371
TPSA
96.8100
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 4100.00000000 nM
1 activity record(s) imported
InChIKey
JEBJXGHLBZQKNY-UHFFFAOYSA-N
SMILES
CCCn1c(-c2cncc(C#N)c2)nc2c1C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1
Aliases
BDBM380651 (preferred) 5-(4-(4-Chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-6-oxo-1-propyl-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)nicotinonitrile (source_name) BDBM380651 (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:BDBM380651 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380651 Open - 10.7270/Q2TM7DFQ
PubChem CID86567637 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCn1c(-c2cncc(C#N)c2)nc2c1C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016807/BDB016807.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016807/BDB016807.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016807/BDB016807.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016807/BDB016807.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016807/BDB016807.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380651 IC50 4100 nM Low DOI: 10.7270/Q2TM7DFQ 1