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BDBM50562612

E3L060641
Internal ID: BDB060641
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB060641/BDB060641.sdf
Basic Properties
Compound ID
E3L060641
Internal ID
BDB060641
Molecular formula
C43H48N10O6S
Molecular weight
832.988000
Exact mass
832.347900
XLogP
4.7474
TPSA
208.9800
HBA / HBD
12 / 5
Rotatable bonds
15
Heavy atoms / rings
60 / 7
Activity summary
IC50 unknown 247.00000000 nM
3 activity record(s) imported
InChIKey
PPNNFXIBKLCMTI-WXEAQWFJSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCNC(=O)c2ccc(-c3cnc(NCc4ccco4)n4cnnc34)cc2)C(C)(C)C)cc1
Aliases
BDBM50562612 (preferred) BDBM50562612 (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:BDBM50562612 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562612 Open - 10.1021/acs.jmedchem.0c01344; 10.7270/Q2DN4921; 10.7270/Q2X352PQ PMID: 33283516; 35093670; 32871345
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCNC(=O)c2ccc(-c3cnc(NCc4ccco4)n4cnnc34)cc2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060641/BDB060641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060641/BDB060641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060641/BDB060641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060641/BDB060641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060641/BDB060641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50562612 IC50 247 nM Moderate DOI: 10.1021/acs.jmedchem.0c01344
PMID: 33283516 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50562612 IC50 247 nM Moderate DOI: 10.7270/Q2DN4921
PMID: 35093670 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50562612 IC50 247 nM Moderate DOI: 10.7270/Q2X352PQ
PMID: 32871345 		1