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BDBM490317

E3L020761
Internal ID: BDB020761
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020761/BDB020761.sdf
Basic Properties
Compound ID
E3L020761
Internal ID
BDB020761
Molecular formula
C33H39F3N6O3
Molecular weight
624.708000
Exact mass
624.303574
XLogP
5.0483
TPSA
94.9700
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
45 / 5
Activity summary
IC50 < 100.00000000 nM
4 activity record(s) imported
InChIKey
LARVNFLSIXCNBA-UHFFFAOYSA-N
SMILES
CCc1cc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)cc23)ccn1
Aliases
BDBM490317 (preferred) BDBM490317 (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:BDBM490317 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490317 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490317 Open - 10.7270/Q21C210W
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)cc23)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020761/BDB020761.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020761/BDB020761.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020761/BDB020761.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020761/BDB020761.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020761/BDB020761.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490317 IC50 <100 nM High DOI: 10.7270/Q21C210W 2 source records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490317 IC50 <100 nM High DOI: 10.7270/Q21C210W 2 source records