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BDBM490302

E3L020748
Internal ID: BDB020748
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020748/BDB020748.sdf
Basic Properties
Compound ID
E3L020748
Internal ID
BDB020748
Molecular formula
C29H35F3N8O3
Molecular weight
600.646000
Exact mass
600.278422
XLogP
3.0982
TPSA
125.9200
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
HCOVZVRDBKYJAN-UHFFFAOYSA-N
SMILES
COc1c(CNC(=O)c2cc3c(-c4ccc(N)nc4)ccn3c(C(C)N3CCN(CC(F)(F)F)CC3)c2C)c(=O)[nH]n1C
Aliases
BDBM490302 (preferred) BDBM490302 (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:BDBM490302 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490302 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490302 Open - 10.7270/Q21C210W
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(CNC(=O)c2cc3c(-c4ccc(N)nc4)ccn3c(C(C)N3CCN(CC(F)(F)F)CC3)c2C)c(=O)[nH]n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020748/BDB020748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020748/BDB020748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020748/BDB020748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020748/BDB020748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020748/BDB020748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490302 IC50 <100 nM High DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490302 IC50 <100 nM High DOI: 10.7270/Q21C210W 1