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BDBM498110

E3L020813
Internal ID: BDB020813
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020813/BDB020813.sdf
Basic Properties
Compound ID
E3L020813
Internal ID
BDB020813
Molecular formula
C20H25N7O2
Molecular weight
395.467000
Exact mass
395.206973
XLogP
2.9266
TPSA
100.5900
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 373.00000000 nM
2 activity record(s) imported
InChIKey
IHPVMYOGNXSUKI-UHFFFAOYSA-N
SMILES
CC(C)(C)NC(=O)N1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1
Aliases
BDBM498110 (preferred) N-tert-butyl-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (source_name) BDBM498110 (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:BDBM498110 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM498110 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498110 Open - 10.7270/Q2GX4FP4
PubChem CID138516185 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)NC(=O)N1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020813/BDB020813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020813/BDB020813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020813/BDB020813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020813/BDB020813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020813/BDB020813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM498110 IC50 373 nM Moderate DOI: 10.7270/Q2GX4FP4 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM498110 IC50 373 nM Moderate DOI: 10.7270/Q2GX4FP4 1