< Back to small molecule database

US11116757, No. A139

E3L021760
Internal ID: BDB021760
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021760/BDB021760.sdf
Basic Properties
Compound ID
E3L021760
Internal ID
BDB021760
Molecular formula
C27H34N4O
Molecular weight
430.596000
Exact mass
430.273262
XLogP
5.9219
TPSA
48.4700
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 4130.00000000 nM
1 activity record(s) imported
InChIKey
SFJWDBVRMRQSQC-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc3cccnc23)CC1
Aliases
BDBM518844 (preferred) US11116757, No. A139 (source_name) BDBM518844 (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:BDBM518844 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518844 Open - 10.7270/Q2736V2B
PubChem CID126711365 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)Nc2cccc3cccnc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021760/BDB021760.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021760/BDB021760.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021760/BDB021760.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021760/BDB021760.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021760/BDB021760.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM518844 IC50 4130 nM Low DOI: 10.7270/Q2736V2B 1