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BDBM490279

E3L020726
Internal ID: BDB020726
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020726/BDB020726.sdf
Basic Properties
Compound ID
E3L020726
Internal ID
BDB020726
Molecular formula
C31H36F3N7O3
Molecular weight
611.669000
Exact mass
611.283173
XLogP
4.0681
TPSA
120.9900
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 3.10000000 nM
2 activity record(s) imported
InChIKey
ASZHVVIUMMWEHQ-UHFFFAOYSA-N
SMILES
COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccc(N)nc3)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C
Aliases
BDBM490279 (preferred) BDBM490279 (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:BDBM490279 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490279 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490279 Open - 10.7270/Q21C210W
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccc(N)nc3)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020726/BDB020726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020726/BDB020726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020726/BDB020726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020726/BDB020726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020726/BDB020726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490279 IC50 3.1 nM Very high DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490279 IC50 3.1 nM Very high DOI: 10.7270/Q21C210W 1