< Back to small molecule database

US11319299, Example 194

E3L025808
Internal ID: BDB025808
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025808/BDB025808.sdf
Basic Properties
Compound ID
E3L025808
Internal ID
BDB025808
Molecular formula
C25H30FN7O2S
Molecular weight
511.627000
Exact mass
511.216572
XLogP
3.2768
TPSA
86.7200
HBA / HBD
9 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
Kd unknown 113.00000000 nM
1 activity record(s) imported
InChIKey
YXOSTINZUJCQDD-INIZCTEOSA-N
SMILES
Cc1nc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)cs1
Aliases
BDBM553145 (preferred) US11319299, Example 194 (source_name) BDBM553145 (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:BDBM553145 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553145 Open - 10.7270/Q27W6GD6
PubChem CID138551545 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025808/BDB025808.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025808/BDB025808.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025808/BDB025808.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025808/BDB025808.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025808/BDB025808.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553145 Kd 113 nM Moderate DOI: 10.7270/Q27W6GD6 1