< Back to small molecule database

US10501466, Example B21

E3L017828
Internal ID: BDB017828
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB017828/BDB017828.sdf
Basic Properties
Compound ID
E3L017828
Internal ID
BDB017828
Molecular formula
C22H21ClN4O
Molecular weight
392.890000
Exact mass
392.140389
XLogP
4.2704
TPSA
59.8100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
Ki unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
KOKZZJAMDJWEFM-GOSISDBHSA-N
SMILES
Cc1cnc(Cl)c(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)c1
Aliases
BDBM423386 (preferred) US10501466, Example B21 (source_name) BDBM423386 (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:BDBM423386 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423386 Open - 10.7270/Q2319Z71
PubChem CID138470430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(Cl)c(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017828/BDB017828.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017828/BDB017828.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017828/BDB017828.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017828/BDB017828.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017828/BDB017828.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM423386 Ki 23 nM High DOI: 10.7270/Q2319Z71 1