< Back to small molecule database

US11116757, No. A257

E3L021841
Internal ID: BDB021841
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021841/BDB021841.sdf
Basic Properties
Compound ID
E3L021841
Internal ID
BDB021841
Molecular formula
C25H34N4O2
Molecular weight
422.573000
Exact mass
422.268176
XLogP
4.4726
TPSA
78.6700
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 61825.00000000 nM
1 activity record(s) imported
InChIKey
STQXHFNGNQVFQB-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccccc2C(N)=O)CC1
Aliases
BDBM518962 (preferred) US11116757, No. A257 (source_name) BDBM518962 (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:BDBM518962 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518962 Open - 10.7270/Q2736V2B
PubChem CID126711190 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccccc2C(N)=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021841/BDB021841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021841/BDB021841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021841/BDB021841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021841/BDB021841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021841/BDB021841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518962 IC50 >61825 nM Low DOI: 10.7270/Q2736V2B 1