< Back to small molecule database

US10844044, Example 340

E3L020079
Internal ID: BDB020079
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020079/BDB020079.sdf
Basic Properties
Compound ID
E3L020079
Internal ID
BDB020079
Molecular formula
C28H25ClF4N4O
Molecular weight
544.980000
Exact mass
544.165302
XLogP
7.0141
TPSA
69.0800
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
Ki < 0.10000000 nM
1 activity record(s) imported
InChIKey
YFXVXPBFEUAGCL-VWLOTQADSA-N
SMILES
N=C1CCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(Cl)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1
Aliases
BDBM473455 (preferred) US10844044, Example 340 (source_name) BDBM473455 (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:BDBM473455 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473455 Open - 10.7270/Q21R6TKB
PubChem CID146455730 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C1CCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(Cl)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020079/BDB020079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020079/BDB020079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020079/BDB020079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020079/BDB020079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020079/BDB020079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473455 Ki <0.1 nM Very high DOI: 10.7270/Q21R6TKB 1