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US12012467, Example 282

E3L034066
Internal ID: BDB034066
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB034066/BDB034066.sdf
Basic Properties
Compound ID
E3L034066
Internal ID
BDB034066
Molecular formula
C33H53N7O5S
Molecular weight
659.898000
Exact mass
659.382889
XLogP
2.6278
TPSA
198.4000
HBA / HBD
8 / 6
Rotatable bonds
19
Heavy atoms / rings
46 / 2
Activity summary
IC50 unknown 72.00000000 nM
1 activity record(s) imported
InChIKey
YSWHHHAEUMRURI-MGQBIDJDSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
Aliases
BDBM681135 (preferred) US12012467, Example 282 (source_name) BDBM681135 (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:BDBM681135 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681135 Open - 10.7270/Q2SQ94P1
PubChem CID142442435 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034066/BDB034066.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034066/BDB034066.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034066/BDB034066.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034066/BDB034066.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034066/BDB034066.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681135 IC50 72 nM High DOI: 10.7270/Q2SQ94P1 1