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US12012467, Example 167

E3L033883
Internal ID: BDB033883
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033883/BDB033883.sdf
Basic Properties
Compound ID
E3L033883
Internal ID
BDB033883
Molecular formula
C34H52N6O6
Molecular weight
640.826000
Exact mass
640.394833
XLogP
1.4088
TPSA
205.7400
HBA / HBD
7 / 7
Rotatable bonds
19
Heavy atoms / rings
46 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
LRHPIBRIMFIJMI-UXRPLMFVSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
Aliases
BDBM680943 (preferred) US12012467, Example 167 (source_name) BDBM680943 (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:BDBM680943 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM680943 Open - 10.7270/Q2SQ94P1
PubChem CID148398225 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](C)O)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/BDB033883/BDB033883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033883/BDB033883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033883/BDB033883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033883/BDB033883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033883/BDB033883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM680943 IC50 >10000 nM Low DOI: 10.7270/Q2SQ94P1 1