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US10501466, Example B30

E3L017835
Internal ID: BDB017835
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB017835/BDB017835.sdf
Basic Properties
Compound ID
E3L017835
Internal ID
BDB017835
Molecular formula
C21H19FN4O
Molecular weight
362.408000
Exact mass
362.154289
XLogP
3.4477
TPSA
59.8100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 5
Activity summary
Ki unknown 3750.00000000 nM
1 activity record(s) imported
InChIKey
OSBWPKZUGXXQDV-GOSISDBHSA-N
SMILES
O=C(N[C@@H]1CCc2ccc(-c3cn4c(n3)CCC4)cc21)c1ccncc1F
Aliases
BDBM423395 (preferred) US10501466, Example B30 (source_name) BDBM423395 (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:BDBM423395 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423395 Open - 10.7270/Q2319Z71
PubChem CID138470396 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N[C@@H]1CCc2ccc(-c3cn4c(n3)CCC4)cc21)c1ccncc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017835/BDB017835.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017835/BDB017835.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017835/BDB017835.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017835/BDB017835.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017835/BDB017835.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM423395 Ki 3750 nM Low DOI: 10.7270/Q2319Z71 1