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BDBM50615332

E3L063247
Internal ID: BDB063247
Activity data available Local docking-ready structure
Dock with P35226
Structure
/e3_file/ligand_db/generated/BDB063247/BDB063247.sdf
Basic Properties
Compound ID
E3L063247
Internal ID
BDB063247
Molecular formula
C20H16F2N6O
Molecular weight
394.385000
Exact mass
394.135366
XLogP
4.4329
TPSA
77.7500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
JPTIEXUBDPKSMC-UHFFFAOYSA-N
SMILES
FC(F)Oc1ccc(Nc2nncc(-n3c(C4CC4)nc4ccccc43)n2)cc1
Aliases
BDBM50615332 (preferred) 5-(2-cyclopropylbenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine (source_name) BDBM50615332 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P35226 BMI1;PCGF4;RNF51
Polycomb complex protein BMI-1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50615332 medium
; target=Polycomb complex protein BMI-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615332 Open - 10.7270/Q2JW8K4D PMID: 28851503
PubChem CID171355906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)Oc1ccc(Nc2nncc(-n3c(C4CC4)nc4ccccc43)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063247/BDB063247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063247/BDB063247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063247/BDB063247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063247/BDB063247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063247/BDB063247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb complex protein BMI-1
P35226
E3 ligase component 		BindingDB:BDBM50615332 IC50 1 nM Very high DOI: 10.7270/Q2JW8K4D
PMID: 28851503 		1