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BDBM490303

E3L020749
Internal ID: BDB020749
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020749/BDB020749.sdf
Basic Properties
Compound ID
E3L020749
Internal ID
BDB020749
Molecular formula
C37H47F3N8O2
Molecular weight
692.831000
Exact mass
692.377407
XLogP
5.0736
TPSA
115.0000
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
50 / 6
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
JNXSFCQMMKVZFH-UHFFFAOYSA-N
SMILES
Cc1[nH]c(=O)c(CNC(=O)c2cc3c(-c4ccc(N)nc4)ccn3c(C(C)N3CCN(CC(F)(F)F)CC3)c2C)c2c1CN(CC(C)C)CC2
Aliases
BDBM490303 (preferred) BDBM490303 (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:BDBM490303 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490303 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490303 Open - 10.7270/Q21C210W
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]c(=O)c(CNC(=O)c2cc3c(-c4ccc(N)nc4)ccn3c(C(C)N3CCN(CC(F)(F)F)CC3)c2C)c2c1CN(CC(C)C)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020749/BDB020749.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020749/BDB020749.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020749/BDB020749.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020749/BDB020749.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020749/BDB020749.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490303 IC50 <100 nM High DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490303 IC50 <100 nM High DOI: 10.7270/Q21C210W 1