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BDBM259381

E3L012133
Internal ID: BDB012133
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB012133/BDB012133.sdf
Basic Properties
Compound ID
E3L012133
Internal ID
BDB012133
Molecular formula
C25H36N4O3S
Molecular weight
472.655000
Exact mass
472.250812
XLogP
3.3739
TPSA
86.4600
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 794.00000000 nM
2 activity record(s) imported
InChIKey
SMVSONNNCOXRPA-UHFFFAOYSA-N
SMILES
CCN(c1sc(C2CCNC2)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
Aliases
BDBM259381 (preferred) N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-2-(pyrrolidin-3-yl)thiophene-3-carboxamide (source_name) BDBM259381 (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:BDBM259381 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM259381 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259381 Open - 10.7270/Q23B5Z3T
PubChem CID86764038 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(c1sc(C2CCNC2)c(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/BDB012133/BDB012133.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012133/BDB012133.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012133/BDB012133.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012133/BDB012133.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012133/BDB012133.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM259381 IC50 794 nM Moderate DOI: 10.7270/Q23B5Z3T 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM259381 IC50 794 nM Moderate DOI: 10.7270/Q23B5Z3T 1