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US10844044, Example 271

E3L020167
Internal ID: BDB020167
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020167/BDB020167.sdf
Basic Properties
Compound ID
E3L020167
Internal ID
BDB020167
Molecular formula
C27H21Cl2F3N4O2
Molecular weight
561.391000
Exact mass
560.099366
XLogP
6.8776
TPSA
83.9100
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 0.72000000 nM
1 activity record(s) imported
InChIKey
VDEBFQLLNDRPRL-QHCPKHFHSA-N
SMILES
N=c1occn1Cc1cc(C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1
Aliases
BDBM473546 (preferred) US10844044, Example 271 (source_name) BDBM473546 (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:BDBM473546 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473546 Open - 10.7270/Q21R6TKB
PubChem CID146456436 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=c1occn1Cc1cc(C(=O)N[C@H](c2ccc(Cl)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/BDB020167/BDB020167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020167/BDB020167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020167/BDB020167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020167/BDB020167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020167/BDB020167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473546 Ki 0.72 nM Very high DOI: 10.7270/Q21R6TKB 1