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BDBM553222

E3L025885
Internal ID: BDB025885
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025885/BDB025885.sdf
Basic Properties
Compound ID
E3L025885
Internal ID
BDB025885
Molecular formula
C26H27F4N7O3
Molecular weight
561.540000
Exact mass
561.211151
XLogP
2.8768
TPSA
115.4800
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
IEQXGXFBBLGMTJ-UHFFFAOYSA-N
SMILES
CNC1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1
Aliases
BDBM553222 (preferred) N-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553222 (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:BDBM553222 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553222 Open - 10.7270/Q27W6GD6
PubChem CID137377113 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025885/BDB025885.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025885/BDB025885.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025885/BDB025885.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025885/BDB025885.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025885/BDB025885.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553222 Kd 15 nM High DOI: 10.7270/Q27W6GD6 1