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US10844044, Example 103

E3L019868
Internal ID: BDB019868
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019868/BDB019868.sdf
Basic Properties
Compound ID
E3L019868
Internal ID
BDB019868
Molecular formula
C28H33N7O
Molecular weight
483.620000
Exact mass
483.274659
XLogP
4.3833
TPSA
93.5200
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
Ki unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
FBGLJMUXIXSIRI-AREMUKBSSA-N
SMILES
Cc1ccnc([C@H](NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccnn3C(C)C)c2)C2CC2)c1
Aliases
BDBM473235 (preferred) US10844044, Example 103 (source_name) BDBM473235 (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:BDBM473235 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473235 Open - 10.7270/Q21R6TKB
PubChem CID146456286 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccnc([C@H](NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccnn3C(C)C)c2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019868/BDB019868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019868/BDB019868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019868/BDB019868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019868/BDB019868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019868/BDB019868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473235 Ki 20 nM High DOI: 10.7270/Q21R6TKB 1