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BDBM553350

E3L026012
Internal ID: BDB026012
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026012/BDB026012.sdf
Basic Properties
Compound ID
E3L026012
Internal ID
BDB026012
Molecular formula
C29H33F4N7O3
Molecular weight
603.621000
Exact mass
603.258101
XLogP
3.7336
TPSA
117.6900
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
43 / 5
Activity summary
Kd unknown 0.60900000 nM
1 activity record(s) imported
InChIKey
FECOYIGPRFHRGB-KRWDZBQOSA-N
SMILES
C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCC(C)(O)CC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C
Aliases
BDBM553350 (preferred) BDBM553350 (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:BDBM553350 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553350 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(-c3cnc(N4CCC(C)(O)CC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026012/BDB026012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026012/BDB026012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026012/BDB026012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026012/BDB026012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026012/BDB026012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553350 Kd 0.609 nM Very high DOI: 10.7270/Q27W6GD6 1