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BDBM553182

E3L025845
Internal ID: BDB025845
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025845/BDB025845.sdf
Basic Properties
Compound ID
E3L025845
Internal ID
BDB025845
Molecular formula
C34H39F4N5O3
Molecular weight
641.710000
Exact mass
641.298903
XLogP
6.1728
TPSA
80.9100
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
46 / 5
Activity summary
Kd unknown 2.72000000 nM
1 activity record(s) imported
InChIKey
XSSOXXNFYDFZEN-CBQGHPETSA-N
SMILES
COc1ccc(C(C)N2CC=C(c3cc(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)CC2)cc1
Aliases
BDBM553182 (preferred) BDBM553182 (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:BDBM553182 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553182 Open - 10.7270/Q27W6GD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(C)N2CC=C(c3cc(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025845/BDB025845.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025845/BDB025845.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025845/BDB025845.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025845/BDB025845.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025845/BDB025845.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553182 Kd 2.72 nM Very high DOI: 10.7270/Q27W6GD6 1