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BDBM727060

E3L036243
Internal ID: BDB036243
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB036243/BDB036243.sdf
Basic Properties
Compound ID
E3L036243
Internal ID
BDB036243
Molecular formula
C22H26FN7O
Molecular weight
423.496000
Exact mass
423.218287
XLogP
1.7327
TPSA
93.0600
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 < 250.00000000 nM
2 activity record(s) imported
InChIKey
XKMMCRANAIDZBC-FVRDMJKUSA-N
SMILES
Cc1cc(C2=CN=C(NCc3c(F)ccc4c3CCO4)N3CC([C@H](C)N)N=C23)n(C)n1
Aliases
BDBM727060 (preferred) BDBM727060 (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:BDBM727060 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM727060 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM727060 Open - 10.7270/Q2TB1CF8
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C2=CN=C(NCc3c(F)ccc4c3CCO4)N3CC([C@H](C)N)N=C23)n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036243/BDB036243.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036243/BDB036243.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036243/BDB036243.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036243/BDB036243.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036243/BDB036243.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM727060 IC50 <250 nM Uncertain DOI: 10.7270/Q2TB1CF8 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM727060 IC50 <250 nM Uncertain DOI: 10.7270/Q2TB1CF8 1