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BDBM50601693

E3L062417
Internal ID: BDB062417
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062417/BDB062417.sdf
Basic Properties
Compound ID
E3L062417
Internal ID
BDB062417
Molecular formula
C27H28ClFN4O3
Molecular weight
510.997000
Exact mass
510.183397
XLogP
4.6173
TPSA
79.1100
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
YVIIFQWVNDENNM-UHFFFAOYSA-N
SMILES
Cc1c(F)c(N)cc(C(=O)N(C)c2cc(C(=O)Oc3ccccc3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50601693 (preferred) Phenyl 3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)-methylamino]-4-(4-methylpiperazin-1-yl)benzoate (source_name) BDBM50601693 (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:BDBM50601693 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601693 Open - 10.7270/Q2B85D61 PMID: 34283608
PubChem CID168289079 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)N(C)c2cc(C(=O)Oc3ccccc3)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062417/BDB062417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062417/BDB062417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062417/BDB062417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062417/BDB062417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062417/BDB062417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601693 IC50 26 nM High DOI: 10.7270/Q2B85D61
PMID: 34283608 		1