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BDBM50208373

E3L048526
Internal ID: BDB048526
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB048526/BDB048526.sdf
Basic Properties
Compound ID
E3L048526
Internal ID
BDB048526
Molecular formula
C34H42ClFN6O4
Molecular weight
653.199000
Exact mass
652.294010
XLogP
6.2842
TPSA
129.0300
HBA / HBD
7 / 4
Rotatable bonds
9
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
QLCFRZUEAHBEEG-UHFFFAOYSA-N
SMILES
Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50208373 (preferred) tert-butyl N-[4-[4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]anilino]-4-oxobutyl]carbamate (source_name) BDBM50208373 (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:BDBM50208373 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50208373 Open - 10.1016/j.ejmech.2016.08.036 PMID: 27598236
PubChem CID134131594 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(-c3ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc3)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048526/BDB048526.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048526/BDB048526.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048526/BDB048526.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048526/BDB048526.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048526/BDB048526.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50208373 IC50 80 nM High DOI: 10.1016/j.ejmech.2016.08.036
PMID: 27598236 		1