< Back to small molecule database

US10501466, Example B20

E3L017827
Internal ID: BDB017827
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB017827/BDB017827.sdf
Basic Properties
Compound ID
E3L017827
Internal ID
BDB017827
Molecular formula
C21H19ClN4O
Molecular weight
378.863000
Exact mass
378.124739
XLogP
3.9620
TPSA
59.8100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 5
Activity summary
Ki unknown 96.00000000 nM
1 activity record(s) imported
InChIKey
JNYVXUXMJYRFJD-QGZVFWFLSA-N
SMILES
O=C(N[C@@H]1CCc2ccc(-c3cn4c(n3)CCC4)cc21)c1ccnc(Cl)c1
Aliases
BDBM423385 (preferred) US10501466, Example B20 (source_name) BDBM423385 (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:BDBM423385 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423385 Open - 10.7270/Q2319Z71
PubChem CID138470413 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)c1ccnc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017827/BDB017827.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017827/BDB017827.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017827/BDB017827.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017827/BDB017827.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017827/BDB017827.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM423385 Ki 96 nM High DOI: 10.7270/Q2319Z71 1