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BDBM498122

E3L020824
Internal ID: BDB020824
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020824/BDB020824.sdf
Basic Properties
Compound ID
E3L020824
Internal ID
BDB020824
Molecular formula
C26H23ClFN7O2
Molecular weight
519.968000
Exact mass
519.158579
XLogP
4.7850
TPSA
96.6800
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 58.00000000 nM
2 activity record(s) imported
InChIKey
BKTDHARXPONZLI-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Cl)cc1)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
Aliases
BDBM498122 (preferred) N-(4-chlorophenyl)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (source_name) BDBM498122 (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:BDBM498122 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM498122 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498122 Open - 10.7270/Q2GX4FP4
PubChem CID138516166 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Cl)cc1)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020824/BDB020824.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020824/BDB020824.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020824/BDB020824.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020824/BDB020824.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020824/BDB020824.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM498122 IC50 58 nM High DOI: 10.7270/Q2GX4FP4 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM498122 IC50 58 nM High DOI: 10.7270/Q2GX4FP4 1