< Back to small molecule database

US11116757, No. B30

E3L021908
Internal ID: BDB021908
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021908/BDB021908.sdf
Basic Properties
Compound ID
E3L021908
Internal ID
BDB021908
Molecular formula
C18H18ClFN4O2
Molecular weight
376.819000
Exact mass
376.110232
XLogP
3.3004
TPSA
74.3300
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 53333.00000000 nM
1 activity record(s) imported
InChIKey
WVMRPDNGYONOPZ-UHFFFAOYSA-N
SMILES
O=C(Nc1cccnc1Cl)NC1CCN(C(=O)c2ccccc2F)CC1
Aliases
BDBM519043 (preferred) US11116757, No. B30 (source_name) BDBM519043 (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:BDBM519043 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519043 Open - 10.7270/Q2736V2B
PubChem CID48775244 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccnc1Cl)NC1CCN(C(=O)c2ccccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021908/BDB021908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021908/BDB021908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021908/BDB021908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021908/BDB021908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021908/BDB021908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519043 IC50 >53333 nM Low DOI: 10.7270/Q2736V2B 1