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US12012467, Example 41

E3L033908
Internal ID: BDB033908
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033908/BDB033908.sdf
Basic Properties
Compound ID
E3L033908
Internal ID
BDB033908
Molecular formula
C37H47ClN6O6S
Molecular weight
739.339000
Exact mass
738.296632
XLogP
3.8129
TPSA
159.7800
HBA / HBD
9 / 5
Rotatable bonds
13
Heavy atoms / rings
51 / 6
Activity summary
IC50 unknown 222.00000000 nM
1 activity record(s) imported
InChIKey
OPECHTWCZQSLFA-NCCYANEESA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CC1CCNCC1)C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1
Aliases
BDBM680972 (preferred) US12012467, Example 41 (source_name) BDBM680972 (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:BDBM680972 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM680972 Open - 10.7270/Q2SQ94P1
PubChem CID142442553 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CC1CCNCC1)C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033908/BDB033908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033908/BDB033908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033908/BDB033908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033908/BDB033908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033908/BDB033908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM680972 IC50 222 nM Moderate DOI: 10.7270/Q2SQ94P1 1