< Back to small molecule database

US9580437, Example 129

E3L013131
Internal ID: BDB013131
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013131/BDB013131.sdf
Basic Properties
Compound ID
E3L013131
Internal ID
BDB013131
Molecular formula
C24H22FN7O2
Molecular weight
459.485000
Exact mass
459.181901
XLogP
3.1084
TPSA
97.5400
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 1.90000000 nM
6 activity record(s) imported
InChIKey
KNCHKNZBONBSSY-UHFFFAOYSA-N
SMILES
O=C(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1)N1CCCC1
Aliases
BDBM291814 (preferred) US9580437, Example 129 (source_name) BDBM291814 (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:BDBM291814 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291814 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121433072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013131/BDB013131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013131/BDB013131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013131/BDB013131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013131/BDB013131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013131/BDB013131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291814 IC50 3.9 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291814 IC50 8.4 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291814 IC50 1.9 nM Very high DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291814 IC50 1.9 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291814 IC50 3.9 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291814 IC50 8.4 nM Very high DOI: 10.7270/Q29W0JNH 1