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US10844044, Example 318

E3L019995
Internal ID: BDB019995
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019995/BDB019995.sdf
Basic Properties
Compound ID
E3L019995
Internal ID
BDB019995
Molecular formula
C27H23F5N4OS
Molecular weight
546.565000
Exact mass
546.151273
XLogP
6.4103
TPSA
69.0800
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 0.29000000 nM
1 activity record(s) imported
InChIKey
BQLSZABWPPJTRL-QHCPKHFHSA-N
SMILES
N=C1SCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(F)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1
Aliases
BDBM473368 (preferred) US10844044, Example 318 (source_name) BDBM473368 (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:BDBM473368 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473368 Open - 10.7270/Q21R6TKB
PubChem CID146456021 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(F)c(F)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019995/BDB019995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019995/BDB019995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019995/BDB019995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019995/BDB019995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019995/BDB019995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473368 Ki 0.29 nM Very high DOI: 10.7270/Q21R6TKB 1