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US10844044, Example 21

E3L019903
Internal ID: BDB019903
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019903/BDB019903.sdf
Basic Properties
Compound ID
E3L019903
Internal ID
BDB019903
Molecular formula
C24H23Cl2N5O
Molecular weight
468.388000
Exact mass
467.127966
XLogP
4.5967
TPSA
67.7400
HBA / HBD
2 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 0.64000000 nM
1 activity record(s) imported
InChIKey
MLGKWRKTOAWDOO-UHFFFAOYSA-N
SMILES
Cn1cccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
Aliases
BDBM473271 (preferred) US10844044, Example 21 (source_name) BDBM473271 (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:BDBM473271 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473271 Open - 10.7270/Q21R6TKB
PubChem CID146456193 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019903/BDB019903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019903/BDB019903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019903/BDB019903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019903/BDB019903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019903/BDB019903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473271 Ki 0.64 nM Very high DOI: 10.7270/Q21R6TKB 1