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BDBM380752

E3L016906
Internal ID: BDB016906
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016906/BDB016906.sdf
Basic Properties
Compound ID
E3L016906
Internal ID
BDB016906
Molecular formula
C25H18ClF2N7O2
Molecular weight
521.915000
Exact mass
521.117857
XLogP
5.1722
TPSA
101.3000
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
VFDAORCFAAAXRV-UHFFFAOYSA-N
SMILES
COc1ncccc1-c1nc2c([nH]1)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C(F)F)n3c1)C2=O
Aliases
BDBM380752 (preferred) 6-(4-chlorophenyl)-5-(3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(2-methoxypyridin-3-yl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one (source_name) BDBM380752 (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:BDBM380752 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380752 Open - 10.7270/Q2TM7DFQ
PubChem CID117723275 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncccc1-c1nc2c([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/BDB016906/BDB016906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016906/BDB016906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016906/BDB016906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016906/BDB016906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016906/BDB016906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380752 IC50 >37000 nM Low DOI: 10.7270/Q2TM7DFQ 1