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BDBM50594943

E3L062251
Internal ID: BDB062251
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB062251/BDB062251.sdf
Basic Properties
Compound ID
E3L062251
Internal ID
BDB062251
Molecular formula
C39H46N2O8P2
Molecular weight
732.751000
Exact mass
732.272940
XLogP
8.6933
TPSA
129.2600
HBA / HBD
8 / 2
Rotatable bonds
19
Heavy atoms / rings
51 / 4
Activity summary
Kd unknown 2710.00000000 nM
1 activity record(s) imported
InChIKey
UDORQAZNJOIXPJ-KXULKXHNSA-N
SMILES
CCOP(=O)(OCC)C(NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)/C=C/c1ccc(-c2ccccc2)cc1)P(=O)(OCC)OCC
Aliases
BDBM50594943 (preferred) (2S)-N-[bis(diethoxyphosphoryl)methyl]-3-(4-phenylphenyl)-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanamide (source_name) BDBM50594943 (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:BDBM50594943 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594943 Open - 10.7270/Q2DN4921 PMID: 35093670
PubChem CID168270250 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOP(=O)(OCC)C(NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)/C=C/c1ccc(-c2ccccc2)cc1)P(=O)(OCC)OCC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062251/BDB062251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062251/BDB062251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062251/BDB062251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062251/BDB062251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062251/BDB062251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50594943 Kd 2710 nM Low DOI: 10.7270/Q2DN4921
PMID: 35093670 		1