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US10807959, Example 97

E3L019667
Internal ID: BDB019667
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019667/BDB019667.sdf
Basic Properties
Compound ID
E3L019667
Internal ID
BDB019667
Molecular formula
C27H25F5N4O
Molecular weight
516.514000
Exact mass
516.194853
XLogP
6.1269
TPSA
66.3800
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
Ki unknown 7.30000000 nM
1 activity record(s) imported
InChIKey
QZSYHWGTYXPLIC-INIZCTEOSA-N
SMILES
Cc1cc(F)ccc1-c1cc(CNC2=NCCC2)cc(C(=O)N[C@@H](C)c2ccc(F)c(C(F)(F)F)c2)n1
Aliases
BDBM468827 (preferred) US10807959, Example 97 (source_name) BDBM468827 (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:BDBM468827 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468827 Open - 10.7270/Q26Q219X
PubChem CID146371080 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(F)ccc1-c1cc(CNC2=NCCC2)cc(C(=O)N[C@@H](C)c2ccc(F)c(C(F)(F)F)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019667/BDB019667.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019667/BDB019667.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019667/BDB019667.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019667/BDB019667.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019667/BDB019667.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468827 Ki 7.3 nM Very high DOI: 10.7270/Q26Q219X 1