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US10501466, Example B18

E3L017825
Internal ID: BDB017825
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB017825/BDB017825.sdf
Basic Properties
Compound ID
E3L017825
Internal ID
BDB017825
Molecular formula
C25H32N4O2
Molecular weight
420.557000
Exact mass
420.252526
XLogP
3.6385
TPSA
67.2300
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
Ki unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
KKYMBAIJDZSLOJ-VGAJERRHSA-N
SMILES
CCC(=O)N1CCCC(C(=O)N[C@@H]2CCCc3ccc(-c4cn5c(n4)CCC5)cc32)C1
Aliases
BDBM423383 (preferred) US10501466, Example B18 (source_name) BDBM423383 (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:BDBM423383 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423383 Open - 10.7270/Q2319Z71
PubChem CID138470412 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N1CCCC(C(=O)N[C@@H]2CCCc3ccc(-c4cn5c(n4)CCC5)cc32)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017825/BDB017825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017825/BDB017825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017825/BDB017825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017825/BDB017825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017825/BDB017825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM423383 Ki 14 nM High DOI: 10.7270/Q2319Z71 1