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US10844044, Example 148

E3L020045
Internal ID: BDB020045
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020045/BDB020045.sdf
Basic Properties
Compound ID
E3L020045
Internal ID
BDB020045
Molecular formula
C29H22F8N4O3
Molecular weight
626.504000
Exact mass
626.156416
XLogP
6.2830
TPSA
100.1100
HBA / HBD
3 / 3
Rotatable bonds
8
Heavy atoms / rings
44 / 4
Activity summary
Ki unknown 0.29000000 nM
1 activity record(s) imported
InChIKey
GZSDPPWFWPRISX-QHCPKHFHSA-N
SMILES
Cn1ccn(Cc2cc(C(=O)N[C@@H](CC(=O)O)c3cccc(C(F)(F)F)c3)c(F)c(-c3ccc(F)cc3C(F)(F)F)c2)c1=N
Aliases
BDBM473421 (preferred) US10844044, Example 148 (source_name) BDBM473421 (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:BDBM473421 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473421 Open - 10.7270/Q21R6TKB
PubChem CID146455929 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccn(Cc2cc(C(=O)N[C@@H](CC(=O)O)c3cccc(C(F)(F)F)c3)c(F)c(-c3ccc(F)cc3C(F)(F)F)c2)c1=N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020045/BDB020045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020045/BDB020045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020045/BDB020045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020045/BDB020045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020045/BDB020045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473421 Ki 0.29 nM Very high DOI: 10.7270/Q21R6TKB 1