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US10844044, Example 311

E3L019968
Internal ID: BDB019968
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019968/BDB019968.sdf
Basic Properties
Compound ID
E3L019968
Internal ID
BDB019968
Molecular formula
C27H23Cl2F3N4OS
Molecular weight
579.475000
Exact mass
578.092172
XLogP
7.4389
TPSA
69.0800
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 1.49000000 nM
1 activity record(s) imported
InChIKey
UGGDRGQJZKQVLY-QHCPKHFHSA-N
SMILES
N=C1SCCN1Cc1cc(C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1
Aliases
BDBM473339 (preferred) US10844044, Example 311 (source_name) BDBM473339 (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:BDBM473339 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473339 Open - 10.7270/Q21R6TKB
PubChem CID151998860 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(-c2cccnc2C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019968/BDB019968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019968/BDB019968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019968/BDB019968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019968/BDB019968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019968/BDB019968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473339 Ki 1.49 nM Very high DOI: 10.7270/Q21R6TKB 1