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BDBM259397

E3L012149
Internal ID: BDB012149
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB012149/BDB012149.sdf
Basic Properties
Compound ID
E3L012149
Internal ID
BDB012149
Molecular formula
C27H40N4O2S
Molecular weight
484.710000
Exact mass
484.287198
XLogP
4.5012
TPSA
68.4400
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 200.00000000 nM
2 activity record(s) imported
InChIKey
LZBICHWHSABGJQ-QPSGOUHRSA-N
SMILES
C/C=C(\CCCN1CCC(N(C)C)CC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Aliases
BDBM259397 (preferred) 5-[(E)-6-[4-(dimethylamino)piperidin-1-yl]hex-2-en-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide (source_name) BDBM259397 (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:BDBM259397 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM259397 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259397 Open - 10.7270/Q23B5Z3T
PubChem CID117679799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C(\CCCN1CCC(N(C)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/BDB012149/BDB012149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012149/BDB012149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012149/BDB012149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012149/BDB012149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012149/BDB012149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM259397 IC50 200 nM Moderate DOI: 10.7270/Q23B5Z3T 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM259397 IC50 200 nM Moderate DOI: 10.7270/Q23B5Z3T 1