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BDBM490267

E3L020714
Internal ID: BDB020714
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020714/BDB020714.sdf
Basic Properties
Compound ID
E3L020714
Internal ID
BDB020714
Molecular formula
C29H33F3N6O2S
Molecular weight
586.684000
Exact mass
586.233780
XLogP
4.8473
TPSA
85.7400
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
XAFRMSSFMGXXQR-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cncs4)cn3c(C(C)N3CCN(CC(F)(F)F)CC3)c2C)c(=O)[nH]1
Aliases
BDBM490267 (preferred) N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (source_name) BDBM490267 (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:BDBM490267 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490267 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490267 Open - 10.7270/Q21C210W
PubChem CID138733561 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cncs4)cn3c(C(C)N3CCN(CC(F)(F)F)CC3)c2C)c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020714/BDB020714.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020714/BDB020714.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020714/BDB020714.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020714/BDB020714.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020714/BDB020714.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490267 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490267 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1