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BDBM50236003

E3L049267
Internal ID: BDB049267
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049267/BDB049267.sdf
Basic Properties
Compound ID
E3L049267
Internal ID
BDB049267
Molecular formula
C22H20N6O
Molecular weight
384.443000
Exact mass
384.169859
XLogP
3.3644
TPSA
82.3900
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 320.00000000 nM
8 activity record(s) imported
InChIKey
QBTUKQKTXYTWPD-UHFFFAOYSA-N
SMILES
N#Cc1c2c(c3nncn3c1NCc1ccco1)CN(Cc1ccccc1)CC2
Aliases
BDBM50236003 (preferred) 9-Benzyl-5-((furan-2-ylmethyl)amino)-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile (source_name) BDBM50236003 (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:BDBM50236003 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50236003 Open - 10.1021/acs.jmedchem.6b01576; 10.7270/Q2DN4921; 10.7270/Q27S7T09; 10.1016/j.ejmech.2023.115101 PMID: 28092155; 35093670; 35224495; 36724635
PubChem CID29111296 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c2c(c3nncn3c1NCc1ccco1)CN(Cc1ccccc1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049267/BDB049267.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049267/BDB049267.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049267/BDB049267.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049267/BDB049267.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049267/BDB049267.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50236003 IC50 620 nM Moderate DOI: 10.7270/Q2DN4921
PMID: 35093670 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50236003 IC50 4030 nM Low DOI: 10.1016/j.ejmech.2023.115101
PMID: 36724635 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50236003 IC50 4030 nM Low DOI: 10.1021/acs.jmedchem.6b01576
PMID: 28092155 		2 source records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50236003 IC50 320 nM Moderate DOI: 10.7270/Q27S7T09
PMID: 35224495 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50236003 IC50 620 nM Moderate DOI: 10.1021/acs.jmedchem.6b01576
PMID: 28092155 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50236003 IC50 3280 nM Low DOI: 10.7270/Q2DN4921
PMID: 35093670 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50236003 IC50 4030 nM Low DOI: 10.7270/Q2DN4921
PMID: 35093670 		1