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BDBM498095

E3L020802
Internal ID: BDB020802
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020802/BDB020802.sdf
Basic Properties
Compound ID
E3L020802
Internal ID
BDB020802
Molecular formula
C26H25FN6O3S
Molecular weight
520.590000
Exact mass
520.169288
XLogP
3.5968
TPSA
101.7200
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 101.00000000 nM
2 activity record(s) imported
InChIKey
FNOJLACFKLOHLN-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)N2CC=C(c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)cc1
Aliases
BDBM498095 (preferred) N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM498095 (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:BDBM498095 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM498095 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498095 Open - 10.7270/Q2GX4FP4
PubChem CID155064948 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)N2CC=C(c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020802/BDB020802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020802/BDB020802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020802/BDB020802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020802/BDB020802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020802/BDB020802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM498095 IC50 101 nM Moderate DOI: 10.7270/Q2GX4FP4 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM498095 IC50 101 nM Moderate DOI: 10.7270/Q2GX4FP4 1