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BDBM50574661

E3L061128
Internal ID: BDB061128
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB061128/BDB061128.sdf
Basic Properties
Compound ID
E3L061128
Internal ID
BDB061128
Molecular formula
C29H35ClFN5O3
Molecular weight
556.082000
Exact mass
555.241246
XLogP
3.6582
TPSA
99.9300
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 179.00000000 nM
1 activity record(s) imported
InChIKey
LVLAVFWECSPOMI-UHFFFAOYSA-N
SMILES
Cc1c(F)c(N)cc(C(=O)Nc2cc(C#CCNC(=O)CC3CCOCC3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50574661 (preferred) 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-[3-[[2-(oxan-4-yl)acetyl]amino]prop-1-ynyl]phenyl]benzamide (source_name) BDBM50574661 (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:BDBM50574661 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50574661 Open - 10.1016/j.ejmech.2021.113677 PMID: 34225179
PubChem CID164618030 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(C#CCNC(=O)CC3CCOCC3)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061128/BDB061128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061128/BDB061128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061128/BDB061128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061128/BDB061128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061128/BDB061128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50574661 IC50 179 nM Moderate DOI: 10.1016/j.ejmech.2021.113677
PMID: 34225179 		1