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US10807959, Example 128

E3L019556
Internal ID: BDB019556
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019556/BDB019556.sdf
Basic Properties
Compound ID
E3L019556
Internal ID
BDB019556
Molecular formula
C24H20Cl2N4O2
Molecular weight
467.356000
Exact mass
466.096331
XLogP
5.2388
TPSA
69.0400
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 2.20000000 nM
1 activity record(s) imported
InChIKey
MMXOBKKQVRAKNU-UHFFFAOYSA-N
SMILES
COc1cncc(-c2cc(Cn3ccnc3)cc(C(=O)NCc3ccc(Cl)c(Cl)c3)c2)c1
Aliases
BDBM468716 (preferred) US10807959, Example 128 (source_name) BDBM468716 (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:BDBM468716 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468716 Open - 10.7270/Q26Q219X
PubChem CID146370743 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cncc(-c2cc(Cn3ccnc3)cc(C(=O)NCc3ccc(Cl)c(Cl)c3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019556/BDB019556.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019556/BDB019556.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019556/BDB019556.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019556/BDB019556.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019556/BDB019556.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468716 Ki 2.2 nM Very high DOI: 10.7270/Q26Q219X 1