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BDBM553552

E3L026211
Internal ID: BDB026211
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026211/BDB026211.sdf
Basic Properties
Compound ID
E3L026211
Internal ID
BDB026211
Molecular formula
C28H30F5N5O4
Molecular weight
595.569000
Exact mass
595.221796
XLogP
4.4775
TPSA
97.9800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 2.27000000 nM
1 activity record(s) imported
InChIKey
GZWZYFIGMGLIHH-HNNXBMFYSA-N
SMILES
C[C@H]1CN(c2cc(F)c(C3=CCN(C(=O)OC4CC(F)(F)C4)C3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)CCN1C
Aliases
BDBM553552 (preferred) BDBM553552 (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:BDBM553552 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553552 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(C(=O)OC4CC(F)(F)C4)C3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)CCN1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026211/BDB026211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026211/BDB026211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026211/BDB026211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026211/BDB026211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026211/BDB026211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553552 Kd 2.27 nM Very high DOI: 10.7270/Q27W6GD6 1