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BDBM553277

E3L025939
Internal ID: BDB025939
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025939/BDB025939.sdf
Basic Properties
Compound ID
E3L025939
Internal ID
BDB025939
Molecular formula
C28H30F5N7O3
Molecular weight
607.584000
Exact mass
607.233029
XLogP
3.5571
TPSA
106.6900
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
43 / 5
Activity summary
Kd unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
NBCIAIRPLBKECO-ZJSXRUAMSA-N
SMILES
CCN(C)[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H]1F
Aliases
BDBM553277 (preferred) BDBM553277 (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:BDBM553277 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553277 Open - 10.7270/Q27W6GD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C)[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H]1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025939/BDB025939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025939/BDB025939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025939/BDB025939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025939/BDB025939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025939/BDB025939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553277 Kd 12 nM High DOI: 10.7270/Q27W6GD6 1