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US11319299, Example 27

E3L025643
Internal ID: BDB025643
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025643/BDB025643.sdf
Basic Properties
Compound ID
E3L025643
Internal ID
BDB025643
Molecular formula
C30H34F4N8O3
Molecular weight
630.647000
Exact mass
630.269000
XLogP
4.2726
TPSA
115.8200
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
45 / 5
Activity summary
Kd unknown 294.00000000 nM
1 activity record(s) imported
InChIKey
WEPWHMCRXBMMJW-HDICACEKSA-N
SMILES
CC(=O)Nc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)cn1
Aliases
BDBM552976 (preferred) US11319299, Example 27 (source_name) BDBM552976 (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:BDBM552976 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552976 Open - 10.7270/Q27W6GD6
PubChem CID138542084 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025643/BDB025643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025643/BDB025643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025643/BDB025643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025643/BDB025643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025643/BDB025643.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM552976 Kd 294 nM Moderate DOI: 10.7270/Q27W6GD6 1