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BDBM259360

E3L012114
Internal ID: BDB012114
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB012114/BDB012114.sdf
Basic Properties
Compound ID
E3L012114
Internal ID
BDB012114
Molecular formula
C21H29N3O3S
Molecular weight
403.548000
Exact mass
403.192963
XLogP
2.8426
TPSA
108.2100
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 501.00000000 nM
4 activity record(s) imported
InChIKey
SELHOZRPYAMUKI-OSPTYYIOSA-N
SMILES
Cc1cc(C)c(CNC(=O)c2csc(C(O)[C@H]3CC[C@H](N)CC3)c2C)c(=O)[nH]1
Aliases
BDBM259360 (preferred) BDBM259360 (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:BDBM259360 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM259360 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259360 Open - 10.7270/Q23B5Z3T; 10.7270/Q2PZ5BZ2
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(CNC(=O)c2csc(C(O)[C@H]3CC[C@H](N)CC3)c2C)c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012114/BDB012114.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012114/BDB012114.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012114/BDB012114.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012114/BDB012114.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012114/BDB012114.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM259360 IC50 501 nM Moderate DOI: 10.7270/Q2PZ5BZ2 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM259360 IC50 501 nM Moderate DOI: 10.7270/Q23B5Z3T 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM259360 IC50 501 nM Moderate DOI: 10.7270/Q2PZ5BZ2 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM259360 IC50 501 nM Moderate DOI: 10.7270/Q23B5Z3T 1