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US12012467, Example 8

E3L033842
Internal ID: BDB033842
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033842/BDB033842.sdf
Basic Properties
Compound ID
E3L033842
Internal ID
BDB033842
Molecular formula
C34H51N5O4
Molecular weight
593.813000
Exact mass
593.394105
XLogP
3.8707
TPSA
142.4200
HBA / HBD
5 / 5
Rotatable bonds
16
Heavy atoms / rings
43 / 3
Activity summary
IC50 > 3000.00000000 nM
1 activity record(s) imported
InChIKey
KYJBZDGEBPQQCT-XSSULDTOSA-N
SMILES
CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC1CCCCC1)[C@@H](C)CC
Aliases
BDBM680879 (preferred) US12012467, Example 8 (source_name) BDBM680879 (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:BDBM680879 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM680879 Open - 10.7270/Q2SQ94P1
PubChem CID142442534 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC1CCCCC1)[C@@H](C)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033842/BDB033842.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033842/BDB033842.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033842/BDB033842.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033842/BDB033842.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033842/BDB033842.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM680879 IC50 >3000 nM Low DOI: 10.7270/Q2SQ94P1 1