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US11319299, Example 454

E3L026040
Internal ID: BDB026040
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026040/BDB026040.sdf
Basic Properties
Compound ID
E3L026040
Internal ID
BDB026040
Molecular formula
C32H36F5N7O
Molecular weight
629.678000
Exact mass
629.290150
XLogP
5.5061
TPSA
67.8400
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
45 / 6
Activity summary
Kd unknown 4.05000000 nM
1 activity record(s) imported
InChIKey
COTJDORAMZYNMT-BGYRXZFFSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C5CC5)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM553379 (preferred) US11319299, Example 454 (source_name) BDBM553379 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM553379 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553379 Open - 10.7270/Q27W6GD6
PubChem CID137376839 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C5CC5)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026040/BDB026040.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026040/BDB026040.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026040/BDB026040.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026040/BDB026040.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026040/BDB026040.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553379 Kd 4.05 nM Very high DOI: 10.7270/Q27W6GD6 1