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US11116757, No. D31

E3L022097
Internal ID: BDB022097
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022097/BDB022097.sdf
Basic Properties
Compound ID
E3L022097
Internal ID
BDB022097
Molecular formula
C19H17IN2OS
Molecular weight
448.329000
Exact mass
448.010632
XLogP
4.9207
TPSA
33.2000
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
ARVVYWHFZNIDAM-UHFFFAOYSA-N
SMILES
O=C(c1ccc(I)cc1)N1CCCC(c2nc3ccccc3s2)C1
Aliases
BDBM519239 (preferred) US11116757, No. D31 (source_name) BDBM519239 (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:BDBM519239 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519239 Open - 10.7270/Q2736V2B
PubChem CID17493949 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(I)cc1)N1CCCC(c2nc3ccccc3s2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022097/BDB022097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022097/BDB022097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022097/BDB022097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022097/BDB022097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022097/BDB022097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519239 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1