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US12012467, Example 109

E3L034041
Internal ID: BDB034041
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB034041/BDB034041.sdf
Basic Properties
Compound ID
E3L034041
Internal ID
BDB034041
Molecular formula
C16H23N3OS
Molecular weight
305.447000
Exact mass
305.156183
XLogP
2.8157
TPSA
68.0100
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
AXMOHQFRIKZHKU-LBPRGKRZSA-N
SMILES
CCC(=O)N[C@H](CN)Cc1nc2ccc(C(C)C)cc2s1
Aliases
BDBM681109 (preferred) US12012467, Example 109 (source_name) BDBM681109 (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:BDBM681109 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681109 Open - 10.7270/Q2SQ94P1
PubChem CID142442853 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@H](CN)Cc1nc2ccc(C(C)C)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034041/BDB034041.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034041/BDB034041.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034041/BDB034041.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034041/BDB034041.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034041/BDB034041.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681109 IC50 >10000 nM Low DOI: 10.7270/Q2SQ94P1 1