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US12012467, Example 130

E3L033847
Internal ID: BDB033847
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033847/BDB033847.sdf
Basic Properties
Compound ID
E3L033847
Internal ID
BDB033847
Molecular formula
C40H50N6O4
Molecular weight
678.878000
Exact mass
678.389354
XLogP
4.7226
TPSA
155.3100
HBA / HBD
6 / 5
Rotatable bonds
18
Heavy atoms / rings
50 / 4
Activity summary
IC50 unknown 2365.00000000 nM
1 activity record(s) imported
InChIKey
FLCHWZHDKVSSII-SDWZQKNDSA-N
SMILES
CCC(=O)N[C@@H](Cc1ccc2ccccc2n1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)[C@@H](C)CC
Aliases
BDBM680891 (preferred) US12012467, Example 130 (source_name) BDBM680891 (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:BDBM680891 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM680891 Open - 10.7270/Q2SQ94P1
PubChem CID171991074 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1ccc2ccccc2n1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)[C@@H](C)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033847/BDB033847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033847/BDB033847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033847/BDB033847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033847/BDB033847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033847/BDB033847.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM680891 IC50 2365 nM Low DOI: 10.7270/Q2SQ94P1 1