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WDR5 ligand 2

E3L062395
Internal ID: BDB062395
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062395/BDB062395.sdf
Basic Properties
Compound ID
E3L062395
Internal ID
BDB062395
Molecular formula
C29H31F3N4O4
Molecular weight
556.585000
Exact mass
556.229740
XLogP
5.0201
TPSA
94.7400
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 80.00000000 nM
3 activity record(s) imported
InChIKey
HATZDQFMULXBFB-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3ccc(C(=O)OC(C)(C)C)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
Aliases
BDBM50601516 (preferred) WDR5 ligand 2 (source_name) BDBM50601516 (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:BDBM50601516 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601516 Open - 10.7270/Q20Z77B9 PMID: 33980013
PubChem CID168277961 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3ccc(C(=O)OC(C)(C)C)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062395/BDB062395.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062395/BDB062395.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062395/BDB062395.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062395/BDB062395.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062395/BDB062395.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601516 IC50 80 nM High DOI: 10.7270/Q20Z77B9
PMID: 33980013 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601516 IC50 140 nM Moderate DOI: 10.7270/Q20Z77B9
PMID: 33980013 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601516 Kd 25000 nM Low DOI: 10.7270/Q20Z77B9
PMID: 33980013 		1