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US12012467, Example 97 & 98

E3L034016
Internal ID: BDB034016
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB034016/BDB034016.sdf
Basic Properties
Compound ID
E3L034016
Internal ID
BDB034016
Molecular formula
C22H34N4O2S
Molecular weight
418.607000
Exact mass
418.240247
XLogP
3.2041
TPSA
97.1100
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
29 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
UNTCIMIGIJUTRA-PKHIMPSTSA-N
SMILES
CC(C)CC(C)C(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)NCCN
Aliases
BDBM681084 (preferred) US12012467, Example 97 & 98 (source_name) BDBM681084 (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:BDBM681084 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681084 Open - 10.7270/Q2SQ94P1
PubChem CID171991120 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(C)C(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)NCCN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034016/BDB034016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034016/BDB034016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034016/BDB034016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034016/BDB034016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034016/BDB034016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681084 IC50 >10000 nM Low DOI: 10.7270/Q2SQ94P1 1