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BDBM380751

E3L016905
Internal ID: BDB016905
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016905/BDB016905.sdf
Basic Properties
Compound ID
E3L016905
Internal ID
BDB016905
Molecular formula
C20H15ClF2N6O
Molecular weight
428.830000
Exact mass
428.096393
XLogP
4.4100
TPSA
79.1800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
XOUGFEOTWVNPHI-UHFFFAOYSA-N
SMILES
Cc1nc2c([nH]1)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C(F)F)n3c1)C2=O
Aliases
BDBM380751 (preferred) 6-(4-chlorophenyl)-5-(3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-methyl-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one (source_name) BDBM380751 (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:BDBM380751 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380751 Open - 10.7270/Q2TM7DFQ
PubChem CID117723246 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c([nH]1)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C(F)F)n3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016905/BDB016905.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016905/BDB016905.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016905/BDB016905.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016905/BDB016905.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016905/BDB016905.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380751 IC50 >37000 nM Low DOI: 10.7270/Q2TM7DFQ 1