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BDBM259331

E3L012085
Internal ID: BDB012085
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB012085/BDB012085.sdf
Basic Properties
Compound ID
E3L012085
Internal ID
BDB012085
Molecular formula
C24H36N4O2S
Molecular weight
444.645000
Exact mass
444.255897
XLogP
3.9908
TPSA
68.4400
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 < 10.00000000 nM
4 activity record(s) imported
InChIKey
XHROKJJCFRMCBT-WGSAOQKQSA-N
SMILES
CCN(c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)[C@H]1CC[C@H](N(C)C)CC1
Aliases
BDBM259331 (preferred) BDBM259331 (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:BDBM259331 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM259331 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259331 Open - 10.7270/Q23B5Z3T
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)[C@H]1CC[C@H](N(C)C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012085/BDB012085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012085/BDB012085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012085/BDB012085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012085/BDB012085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012085/BDB012085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM259331 IC50 13 nM High DOI: 10.7270/Q23B5Z3T 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM259331 IC50 <10 nM Very high DOI: 10.7270/Q23B5Z3T 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM259331 IC50 <10 nM Very high DOI: 10.7270/Q23B5Z3T 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM259331 IC50 13 nM High DOI: 10.7270/Q23B5Z3T 1