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BDBM553587

E3L026245
Internal ID: BDB026245
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026245/BDB026245.sdf
Basic Properties
Compound ID
E3L026245
Internal ID
BDB026245
Molecular formula
C30H37F4N5O4
Molecular weight
607.649000
Exact mass
607.278168
XLogP
5.3381
TPSA
97.9800
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
43 / 4
Activity summary
Kd unknown 4.94000000 nM
1 activity record(s) imported
InChIKey
QOIWFDWOQBFICJ-KDURUIRLSA-N
SMILES
CC(C)OC(=O)N1CCC=C(c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)CC1
Aliases
BDBM553587 (preferred) BDBM553587 (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:BDBM553587 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553587 Open - 10.7270/Q27W6GD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OC(=O)N1CCC=C(c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026245/BDB026245.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026245/BDB026245.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026245/BDB026245.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026245/BDB026245.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026245/BDB026245.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553587 Kd 4.94 nM Very high DOI: 10.7270/Q27W6GD6 1