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US10844044, Example 309

E3L019960
Internal ID: BDB019960
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019960/BDB019960.sdf
Basic Properties
Compound ID
E3L019960
Internal ID
BDB019960
Molecular formula
C28H24Cl2F3N3O2S
Molecular weight
594.486000
Exact mass
593.091838
XLogP
7.7656
TPSA
65.4200
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
Ki unknown 0.77000000 nM
1 activity record(s) imported
InChIKey
FNUUGBOTXQZDNE-VWLOTQADSA-N
SMILES
N=C1SCCN1Cc1cc(C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)C2CC2)cc(-c2ccc(F)cc2OC(F)F)c1
Aliases
BDBM473331 (preferred) US10844044, Example 309 (source_name) BDBM473331 (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:BDBM473331 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473331 Open - 10.7270/Q21R6TKB
PubChem CID146457669 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C1SCCN1Cc1cc(C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)C2CC2)cc(-c2ccc(F)cc2OC(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019960/BDB019960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019960/BDB019960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019960/BDB019960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019960/BDB019960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019960/BDB019960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473331 Ki 0.77 nM Very high DOI: 10.7270/Q21R6TKB 1