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BDBM50594945

E3L062253
Internal ID: BDB062253
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB062253/BDB062253.sdf
Basic Properties
Compound ID
E3L062253
Internal ID
BDB062253
Molecular formula
C54H59FN12O8S
Molecular weight
1055.207000
Exact mass
1054.428356
XLogP
5.2022
TPSA
262.4400
HBA / HBD
16 / 6
Rotatable bonds
20
Heavy atoms / rings
76 / 9
Activity summary
Kd unknown 0.63095700 nM
2 activity record(s) imported
InChIKey
IPOBDFFCDGTMLE-GNFFXYLRSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COc2ccc(OCCNC(=O)CCc3ccc(-c4cnc(NCc5c(F)ccc6c5CCO6)n5cnnc45)c(N)n3)cc2)C(C)(C)C)cc1
Aliases
BDBM50594945 (preferred) BDBM50594945 (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:BDBM50594945 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594945 Open - 10.7270/Q2DN4921 PMID: 35093670
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)COc2ccc(OCCNC(=O)CCc3ccc(-c4cnc(NCc5c(F)ccc6c5CCO6)n5cnnc45)c(N)n3)cc2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062253/BDB062253.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062253/BDB062253.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062253/BDB062253.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062253/BDB062253.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062253/BDB062253.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50594945 IC50 6.8 nM Very high DOI: 10.7270/Q2DN4921
PMID: 35093670 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50594945 Kd 0.630957 nM Very high DOI: 10.7270/Q2DN4921
PMID: 35093670 		1