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BDBM50615317

E3L063232
Internal ID: BDB063232
Activity data available Local docking-ready structure
Dock with P35226
Structure
/e3_file/ligand_db/generated/BDB063232/BDB063232.sdf
Basic Properties
Compound ID
E3L063232
Internal ID
BDB063232
Molecular formula
C19H16F2N6O
Molecular weight
382.374000
Exact mass
382.135366
XLogP
4.1179
TPSA
77.7500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
YFDKFZKYXFTQFJ-UHFFFAOYSA-N
SMILES
CCc1nc2ccccc2n1-c1nncc(Nc2ccc(OC(F)F)cc2)n1
Aliases
BDBM50615317 (preferred) N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1,2,4-triazin-5-amine (source_name) BDBM50615317 (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:BDBM50615317 medium
; target=Polycomb complex protein BMI-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615317 Open - 10.7270/Q2JW8K4D PMID: 28851503
PubChem CID118095473 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2ccccc2n1-c1nncc(Nc2ccc(OC(F)F)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063232/BDB063232.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063232/BDB063232.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063232/BDB063232.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063232/BDB063232.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063232/BDB063232.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb complex protein BMI-1
P35226
E3 ligase component 		BindingDB:BDBM50615317 IC50 1 nM Very high DOI: 10.7270/Q2JW8K4D
PMID: 28851503 		1