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BDBM380747

E3L016902
Internal ID: BDB016902
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016902/BDB016902.sdf
Basic Properties
Compound ID
E3L016902
Internal ID
BDB016902
Molecular formula
C24H24ClN5O2
Molecular weight
449.942000
Exact mass
449.161853
XLogP
3.5389
TPSA
74.2300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 3850.00000000 nM
1 activity record(s) imported
InChIKey
NCEJUIVQBWZGMA-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3nc(C4=CCN(C)CC4)[nH]c3C2c2ccc(Cl)cc2)cn(C)c1=O
Aliases
BDBM380747 (preferred) 6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one (source_name) BDBM380747 (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:BDBM380747 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380747 Open - 10.7270/Q2TM7DFQ
PubChem CID117723232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3nc(C4=CCN(C)CC4)[nH]c3C2c2ccc(Cl)cc2)cn(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016902/BDB016902.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016902/BDB016902.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016902/BDB016902.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016902/BDB016902.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016902/BDB016902.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380747 IC50 3850 nM Low DOI: 10.7270/Q2TM7DFQ 1