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US11116757, No. B24

E3L021902
Internal ID: BDB021902
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021902/BDB021902.sdf
Basic Properties
Compound ID
E3L021902
Internal ID
BDB021902
Molecular formula
C18H25N5O
Molecular weight
327.432000
Exact mass
327.205910
XLogP
2.7840
TPSA
64.2600
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 15185.00000000 nM
1 activity record(s) imported
InChIKey
VQULJIDCTITNTP-UHFFFAOYSA-N
SMILES
CC1CN(Cc2ccccc2)CCC1N(C)C(=O)Nc1cn[nH]c1
Aliases
BDBM519037 (preferred) US11116757, No. B24 (source_name) BDBM519037 (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:BDBM519037 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519037 Open - 10.7270/Q2736V2B
PubChem CID71860471 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(Cc2ccccc2)CCC1N(C)C(=O)Nc1cn[nH]c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021902/BDB021902.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021902/BDB021902.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021902/BDB021902.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021902/BDB021902.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021902/BDB021902.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519037 IC50 >15185 nM Low DOI: 10.7270/Q2736V2B 1