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BDBM490304

E3L020750
Internal ID: BDB020750
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020750/BDB020750.sdf
Basic Properties
Compound ID
E3L020750
Internal ID
BDB020750
Molecular formula
C39H47F3N8O2
Molecular weight
716.853000
Exact mass
716.377407
XLogP
5.1825
TPSA
111.2400
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
52 / 7
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
JNOGXUCAYYPNIM-RKTOYJNFSA-N
SMILES
Cc1c(C(=O)NCC2C(=O)NC(C)c3ccccc32)cc2c(-c3ccc(N4CCC(N)CC4)nc3)ccn2c1[C@H](C)N1CCN(CC(F)(F)F)CC1
Aliases
BDBM490304 (preferred) BDBM490304 (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:BDBM490304 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490304 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490304 Open - 10.7270/Q21C210W
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)NCC2C(=O)NC(C)c3ccccc32)cc2c(-c3ccc(N4CCC(N)CC4)nc3)ccn2c1[C@H](C)N1CCN(CC(F)(F)F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020750/BDB020750.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020750/BDB020750.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020750/BDB020750.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020750/BDB020750.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020750/BDB020750.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490304 IC50 <100 nM High DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490304 IC50 <100 nM High DOI: 10.7270/Q21C210W 1