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BDBM50208384

E3L048537
Internal ID: BDB048537
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB048537/BDB048537.sdf
Basic Properties
Compound ID
E3L048537
Internal ID
BDB048537
Molecular formula
C27H28ClFN4O3
Molecular weight
510.997000
Exact mass
510.183397
XLogP
4.8274
TPSA
87.9000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 70.00000000 nM
2 activity record(s) imported
InChIKey
ADXWUOCLGQOCFF-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc(N)c(F)c(C)c3Cl)c2)cc1
Aliases
BDBM50208384 (preferred) Methyl 4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]benzoate (source_name) BDBM50208384 (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:BDBM50208384 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50208384 Open - 10.1016/j.ejmech.2016.08.036; 10.1016/j.ejmech.2021.113677 PMID: 27598236; 34225179
PubChem CID134131548 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc(N)c(F)c(C)c3Cl)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048537/BDB048537.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048537/BDB048537.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048537/BDB048537.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048537/BDB048537.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048537/BDB048537.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50208384 IC50 70 nM High DOI: 10.1016/j.ejmech.2021.113677
PMID: 34225179 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50208384 IC50 70 nM High DOI: 10.1016/j.ejmech.2016.08.036
PMID: 27598236 		1