< Back to small molecule database

Wdr5-IN-4

E3L058984
Internal ID: BDB058984
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB058984/BDB058984.sdf
Basic Properties
Compound ID
E3L058984
Internal ID
BDB058984
Molecular formula
C25H22Cl2FN5O
Molecular weight
498.389000
Exact mass
497.118544
XLogP
5.1007
TPSA
75.7000
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 0.04400000 nM
2 activity record(s) imported
InChIKey
ZPVQIJIWGMKMQN-UHFFFAOYSA-N
SMILES
Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
Aliases
BDBM50520121 (preferred) Wdr5-IN-4 (source_name) BDBM50520121 (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:BDBM50520121 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520121 Open - 10.7270/Q21R6TKB; 10.1021/acs.jmedchem.9b01608 PMID: 31858797
PubChem CID138319680 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058984/BDB058984.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058984/BDB058984.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058984/BDB058984.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058984/BDB058984.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058984/BDB058984.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50520121 Ki 0.044 nM Very high DOI: 10.1021/acs.jmedchem.9b01608
PMID: 31858797 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50520121 Ki <0.1 nM Very high DOI: 10.7270/Q21R6TKB 1