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BDBM553437

E3L026097
Internal ID: BDB026097
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026097/BDB026097.sdf
Basic Properties
Compound ID
E3L026097
Internal ID
BDB026097
Molecular formula
C29H31F4N7O3
Molecular weight
601.605000
Exact mass
601.242451
XLogP
3.6091
TPSA
106.6900
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
43 / 6
Activity summary
Kd unknown 9.90000000 nM
1 activity record(s) imported
InChIKey
RSSCCEREASOCQQ-SSOJOUAXSA-N
SMILES
CCN1CC[C@H]2CN(c3cc(F)c(-c4cnc(N5CCOCC5)nc4)cc3NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)C[C@H]21
Aliases
BDBM553437 (preferred) BDBM553437 (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:BDBM553437 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553437 Open - 10.7270/Q27W6GD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CC[C@H]2CN(c3cc(F)c(-c4cnc(N5CCOCC5)nc4)cc3NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)C[C@H]21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026097/BDB026097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026097/BDB026097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026097/BDB026097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026097/BDB026097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026097/BDB026097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553437 Kd 9.9 nM Very high DOI: 10.7270/Q27W6GD6 1