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BDBM50208374

E3L048527
Internal ID: BDB048527
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB048527/BDB048527.sdf
Basic Properties
Compound ID
E3L048527
Internal ID
BDB048527
Molecular formula
C34H42ClFN6O4
Molecular weight
653.199000
Exact mass
652.294010
XLogP
6.2826
TPSA
129.0300
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 113.00000000 nM
1 activity record(s) imported
InChIKey
YDKLHYJHKCPSJM-UHFFFAOYSA-N
SMILES
Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)cc3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50208374 (preferred) tert-butyl N-[1-[4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]anilino]-2-methyl-1-oxopropan-2-yl]carbamate (source_name) BDBM50208374 (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:BDBM50208374 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50208374 Open - 10.1016/j.ejmech.2016.08.036 PMID: 27598236
PubChem CID134130560 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)C(C)(C)NC(=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/BDB048527/BDB048527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048527/BDB048527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048527/BDB048527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048527/BDB048527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048527/BDB048527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50208374 IC50 113 nM Moderate DOI: 10.1016/j.ejmech.2016.08.036
PMID: 27598236 		1