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US12012467, Example 151

E3L033865
Internal ID: BDB033865
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033865/BDB033865.sdf
Basic Properties
Compound ID
E3L033865
Internal ID
BDB033865
Molecular formula
C37H50N6O4
Molecular weight
642.845000
Exact mass
642.389354
XLogP
3.3821
TPSA
168.4400
HBA / HBD
6 / 6
Rotatable bonds
17
Heavy atoms / rings
47 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ZMGYROQRVKSWRL-SUGCFTRWSA-N
SMILES
CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CN)c1ccccc1)C1CCCC1
Aliases
BDBM680917 (preferred) US12012467, Example 151 (source_name) BDBM680917 (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:BDBM680917 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM680917 Open - 10.7270/Q2SQ94P1
PubChem CID149529158 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](CN)c1ccccc1)C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033865/BDB033865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033865/BDB033865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033865/BDB033865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033865/BDB033865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033865/BDB033865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM680917 IC50 >10000 nM Low DOI: 10.7270/Q2SQ94P1 1