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BDBM259329

E3L012083
Internal ID: BDB012083
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB012083/BDB012083.sdf
Basic Properties
Compound ID
E3L012083
Internal ID
BDB012083
Molecular formula
C21H29N3O3S
Molecular weight
403.548000
Exact mass
403.192963
XLogP
3.2970
TPSA
74.4300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 16.00000000 nM
8 activity record(s) imported
InChIKey
JCQDRGZRLNNKJK-UHFFFAOYSA-N
SMILES
CCN(c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
Aliases
BDBM259329 (preferred) N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide (source_name) BDBM259329 (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:BDBM259329 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM259329 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259329 Open - 10.7270/Q23B5Z3T; 10.7270/Q2PZ5BZ2
PubChem CID86764912 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012083/BDB012083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012083/BDB012083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012083/BDB012083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012083/BDB012083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012083/BDB012083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM259329 IC50 16 nM High DOI: 10.7270/Q23B5Z3T 2 source records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM259329 IC50 16 nM High DOI: 10.7270/Q2PZ5BZ2 2 source records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM259329 IC50 16 nM High DOI: 10.7270/Q2PZ5BZ2 2 source records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM259329 IC50 16 nM High DOI: 10.7270/Q23B5Z3T 2 source records