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BDBM513781

E3L021300
Internal ID: BDB021300
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB021300/BDB021300.sdf
Basic Properties
Compound ID
E3L021300
Internal ID
BDB021300
Molecular formula
C16H11BrFN5O
Molecular weight
388.200000
Exact mass
387.013100
XLogP
3.0496
TPSA
75.2400
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 < 100.00000000 nM
4 activity record(s) imported
InChIKey
WEROVYOUOIXAEC-UHFFFAOYSA-N
SMILES
N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(Br)c2n1
Aliases
BDBM513781 (preferred) 8-Bromo-5-(((5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl)amino)imidazo[1,2-c]pyrimidine-2-carbonitrile (source_name) BDBM513781 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM513781 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM513781 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM513781 Open - 10.7270/Q2V69NQ4; 10.7270/Q2J969K9
PubChem CID139381709 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(Br)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021300/BDB021300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021300/BDB021300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021300/BDB021300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021300/BDB021300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021300/BDB021300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM513781 IC50 <100 nM High DOI: 10.7270/Q2V69NQ4 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM513781 IC50 <100 nM High DOI: 10.7270/Q2V69NQ4 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM513781 IC50 <100 nM High DOI: 10.7270/Q2J969K9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM513781 IC50 <100 nM High DOI: 10.7270/Q2J969K9 1