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BDBM553384

E3L026045
Internal ID: BDB026045
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026045/BDB026045.sdf
Basic Properties
Compound ID
E3L026045
Internal ID
BDB026045
Molecular formula
C34H41F4N9O2
Molecular weight
683.755000
Exact mass
683.331934
XLogP
3.7549
TPSA
103.9400
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
49 / 6
Activity summary
Kd unknown 0.39200000 nM
1 activity record(s) imported
InChIKey
GCAJSFYNPPJKIJ-SZPZYZBQSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(C3=CCN(c4ncc(CN5CCN(C)CC5)cn4)C3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM553384 (preferred) BDBM553384 (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:BDBM553384 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553384 Open - 10.7270/Q27W6GD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(F)c(C3=CCN(c4ncc(CN5CCN(C)CC5)cn4)C3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026045/BDB026045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026045/BDB026045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026045/BDB026045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026045/BDB026045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026045/BDB026045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553384 Kd 0.392 nM Very high DOI: 10.7270/Q27W6GD6 1