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US12012467, Example 289

E3L034073
Internal ID: BDB034073
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB034073/BDB034073.sdf
Basic Properties
Compound ID
E3L034073
Internal ID
BDB034073
Molecular formula
C37H59N7O5S
Molecular weight
713.990000
Exact mass
713.429839
XLogP
3.9422
TPSA
198.4000
HBA / HBD
8 / 6
Rotatable bonds
20
Heavy atoms / rings
50 / 3
Activity summary
IC50 unknown 138.00000000 nM
1 activity record(s) imported
InChIKey
ORPDQXOZYMAQJW-KRCBVYEFSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
Aliases
BDBM681142 (preferred) US12012467, Example 289 (source_name) BDBM681142 (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:BDBM681142 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681142 Open - 10.7270/Q2SQ94P1
PubChem CID171991136 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034073/BDB034073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034073/BDB034073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034073/BDB034073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034073/BDB034073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034073/BDB034073.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681142 IC50 138 nM Moderate DOI: 10.7270/Q2SQ94P1 1