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BDBM50601515

E3L062394
Internal ID: BDB062394
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062394/BDB062394.sdf
Basic Properties
Compound ID
E3L062394
Internal ID
BDB062394
Molecular formula
C29H32F3N5O3
Molecular weight
555.601000
Exact mass
555.245725
XLogP
3.8970
TPSA
80.9100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 310.00000000 nM
3 activity record(s) imported
InChIKey
GQTXDUXACYMXPD-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
Aliases
BDBM50601515 (preferred) N-[2-(4-methylpiperazin-1-yl)-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM50601515 (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:BDBM50601515 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601515 Open - 10.7270/Q20Z77B9 PMID: 33980013
PubChem CID168289697 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3ccc(CN4CCOCC4)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/BDB062394/BDB062394.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062394/BDB062394.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062394/BDB062394.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062394/BDB062394.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062394/BDB062394.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601515 IC50 1850 nM Low DOI: 10.7270/Q20Z77B9
PMID: 33980013 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601515 IC50 310 nM Moderate DOI: 10.7270/Q20Z77B9
PMID: 33980013 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601515 Kd 98000 nM Low DOI: 10.7270/Q20Z77B9
PMID: 33980013 		1