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BDBM259395

E3L012147
Internal ID: BDB012147
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB012147/BDB012147.sdf
Basic Properties
Compound ID
E3L012147
Internal ID
BDB012147
Molecular formula
C25H36N4O2S
Molecular weight
456.656000
Exact mass
456.255897
XLogP
3.7226
TPSA
68.4400
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 251.00000000 nM
2 activity record(s) imported
InChIKey
XOWOAJJLCBDUKN-CGOBSMCZSA-N
SMILES
C/C=C(\CCCN1CCN(C)CC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Aliases
BDBM259395 (preferred) N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[(E)-6-(4-methylpiperazin-1-yl)hex-2-en-3-yl]thiophene-3-carboxamide (source_name) BDBM259395 (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:BDBM259395 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM259395 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259395 Open - 10.7270/Q23B5Z3T
PubChem CID117679587 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C(\CCCN1CCN(C)CC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012147/BDB012147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012147/BDB012147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012147/BDB012147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012147/BDB012147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012147/BDB012147.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM259395 IC50 251 nM Moderate DOI: 10.7270/Q23B5Z3T 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM259395 IC50 251 nM Moderate DOI: 10.7270/Q23B5Z3T 1