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US12012467, Example 159

E3L033873
Internal ID: BDB033873
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033873/BDB033873.sdf
Basic Properties
Compound ID
E3L033873
Internal ID
BDB033873
Molecular formula
C38H50N6O4
Molecular weight
654.856000
Exact mass
654.389354
XLogP
3.5266
TPSA
154.4500
HBA / HBD
6 / 6
Rotatable bonds
15
Heavy atoms / rings
48 / 5
Activity summary
IC50 > 3000.00000000 nM
1 activity record(s) imported
InChIKey
ZASFKWXLGPNVQD-TUCRWICHSA-N
SMILES
CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CNCc2ccccc21)C1CCCC1
Aliases
BDBM680933 (preferred) US12012467, Example 159 (source_name) BDBM680933 (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:BDBM680933 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM680933 Open - 10.7270/Q2SQ94P1
PubChem CID142442637 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)N[C@H]1CNCc2ccccc21)C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033873/BDB033873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033873/BDB033873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033873/BDB033873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033873/BDB033873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033873/BDB033873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM680933 IC50 >3000 nM Low DOI: 10.7270/Q2SQ94P1 1