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US11116757, No. F10

E3L022171
Internal ID: BDB022171
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022171/BDB022171.sdf
Basic Properties
Compound ID
E3L022171
Internal ID
BDB022171
Molecular formula
C21H18ClFN4O2
Molecular weight
412.852000
Exact mass
412.110232
XLogP
3.4036
TPSA
76.0200
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
TYMWQFIMJNQHDH-UHFFFAOYSA-N
SMILES
Cc1nn(C)c2c1C(c1cccc(F)c1)C(NC(=O)c1ccc(Cl)cc1)C(=O)N2
Aliases
BDBM519313 (preferred) US11116757, No. F10 (source_name) BDBM519313 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM519313 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519313 Open - 10.7270/Q2736V2B
PubChem CID137084761 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)c2c1C(c1cccc(F)c1)C(NC(=O)c1ccc(Cl)cc1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022171/BDB022171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022171/BDB022171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022171/BDB022171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022171/BDB022171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022171/BDB022171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519313 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1