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BDBM380762

E3L016916
Internal ID: BDB016916
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016916/BDB016916.sdf
Basic Properties
Compound ID
E3L016916
Internal ID
BDB016916
Molecular formula
C22H20ClF2N7O
Molecular weight
471.899000
Exact mass
471.138592
XLogP
4.8593
TPSA
81.2100
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
IPDBNDHFDHKHDZ-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3nc(C)n(C(C)C)c3C2c2ccc(Cl)cc2)nn2c(C(F)F)nnc12
Aliases
BDBM380762 (preferred) 6-(4-chlorophenyl)-5-(3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-isopropyl-2-methyl-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one (source_name) BDBM380762 (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:BDBM380762 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380762 Open - 10.7270/Q2TM7DFQ
PubChem CID117723236 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3nc(C)n(C(C)C)c3C2c2ccc(Cl)cc2)nn2c(C(F)F)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016916/BDB016916.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016916/BDB016916.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016916/BDB016916.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016916/BDB016916.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016916/BDB016916.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380762 IC50 >37000 nM Low DOI: 10.7270/Q2TM7DFQ 1