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BDBM50574669

E3L061136
Internal ID: BDB061136
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB061136/BDB061136.sdf
Basic Properties
Compound ID
E3L061136
Internal ID
BDB061136
Molecular formula
C26H30ClFN8O3
Molecular weight
557.030000
Exact mass
556.211343
XLogP
2.4269
TPSA
121.8500
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
PBPMDBKPPQYRLH-UHFFFAOYSA-N
SMILES
Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)N4CCOCC4)nn3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50574669 (preferred) 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-[4-(morpholine-4-carbonyl)triazol-1-yl]phenyl]benzamide (source_name) BDBM50574669 (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:BDBM50574669 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50574669 Open - 10.1016/j.ejmech.2021.113677 PMID: 34225179
PubChem CID141725700 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)N4CCOCC4)nn3)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061136/BDB061136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061136/BDB061136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061136/BDB061136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061136/BDB061136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061136/BDB061136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50574669 IC50 11 nM High DOI: 10.1016/j.ejmech.2021.113677
PMID: 34225179 		1