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BDBM380644

E3L016802
Internal ID: BDB016802
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016802/BDB016802.sdf
Basic Properties
Compound ID
E3L016802
Internal ID
BDB016802
Molecular formula
C25H24ClN5O2
Molecular weight
461.953000
Exact mass
461.161853
XLogP
4.8694
TPSA
75.9200
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
WHSDNSXIFWGGOD-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3nc(-c4ccc[nH]4)n(C(C)C)c3C2c2ccc(Cl)cc2)cn(C)c1=O
Aliases
BDBM380644 (preferred) 6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-isopropyl-2-(1H-pyrrol-2-yl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one (source_name) BDBM380644 (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:BDBM380644 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380644 Open - 10.7270/Q2TM7DFQ
PubChem CID86567568 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3nc(-c4ccc[nH]4)n(C(C)C)c3C2c2ccc(Cl)cc2)cn(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016802/BDB016802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016802/BDB016802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016802/BDB016802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016802/BDB016802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016802/BDB016802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380644 IC50 1000 nM Moderate DOI: 10.7270/Q2TM7DFQ 1