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US10844044, Example 93

E3L019828
Internal ID: BDB019828
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019828/BDB019828.sdf
Basic Properties
Compound ID
E3L019828
Internal ID
BDB019828
Molecular formula
C29H30FN5O2
Molecular weight
499.590000
Exact mass
499.238353
XLogP
4.7536
TPSA
84.9300
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 1.90000000 nM
1 activity record(s) imported
InChIKey
JMMNYJULKRGWMJ-HHHXNRCGSA-N
SMILES
COc1ccnc([C@H](NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)c2)C2CC2)c1
Aliases
BDBM473195 (preferred) US10844044, Example 93 (source_name) BDBM473195 (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:BDBM473195 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473195 Open - 10.7270/Q21R6TKB
PubChem CID146456264 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccnc([C@H](NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)c2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019828/BDB019828.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019828/BDB019828.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019828/BDB019828.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019828/BDB019828.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019828/BDB019828.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473195 Ki 1.9 nM Very high DOI: 10.7270/Q21R6TKB 1