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US10807959, Example 22

E3L019593
Internal ID: BDB019593
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019593/BDB019593.sdf
Basic Properties
Compound ID
E3L019593
Internal ID
BDB019593
Molecular formula
C23H23ClN6O
Molecular weight
434.931000
Exact mass
434.162187
XLogP
3.0842
TPSA
91.3000
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 0.28000000 nM
1 activity record(s) imported
InChIKey
GGCRQQRXJISFDH-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cc(CNC3=NCCN3)cc(C(=O)NCc3cc(Cl)ccn3)c2)ccn1
Aliases
BDBM468753 (preferred) US10807959, Example 22 (source_name) BDBM468753 (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:BDBM468753 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468753 Open - 10.7270/Q26Q219X
PubChem CID146370791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cc(CNC3=NCCN3)cc(C(=O)NCc3cc(Cl)ccn3)c2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019593/BDB019593.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019593/BDB019593.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019593/BDB019593.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019593/BDB019593.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019593/BDB019593.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468753 Ki 0.28 nM Very high DOI: 10.7270/Q26Q219X 1