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Wdr5-IN-1

E3L058994
Internal ID: BDB058994
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB058994/BDB058994.sdf
Basic Properties
Compound ID
E3L058994
Internal ID
BDB058994
Molecular formula
C30H31FN4O3
Molecular weight
514.601000
Exact mass
514.238019
XLogP
4.6846
TPSA
72.4800
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
Kd < 0.02000000 nM
3 activity record(s) imported
InChIKey
PKONCIPMLLIAIL-UHFFFAOYSA-N
SMILES
COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
Aliases
BDBM50520131 (preferred) Wdr5-IN-1 (source_name) BDBM50520131 (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:BDBM50520131 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520131 Open - 10.7270/Q2JQ153M; 10.1021/acs.jmedchem.3c01529; 10.1021/acs.jmedchem.9b01608 PMID: 35436124; 38085679; 31858797
PubChem CID146014479 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058994/BDB058994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058994/BDB058994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058994/BDB058994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058994/BDB058994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058994/BDB058994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50520131 Kd <0.02 nM Very high DOI: 10.1021/acs.jmedchem.9b01608
PMID: 31858797 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50520131 Ki <0.02 nM Very high DOI: 10.7270/Q2JQ153M
PMID: 35436124 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50520131 Ki <0.02 nM Very high DOI: 10.1021/acs.jmedchem.3c01529
PMID: 38085679 		1