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US12012467, Example 262

E3L034010
Internal ID: BDB034010
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB034010/BDB034010.sdf
Basic Properties
Compound ID
E3L034010
Internal ID
BDB034010
Molecular formula
C25H36N4O2S
Molecular weight
456.656000
Exact mass
456.255897
XLogP
3.8808
TPSA
97.1100
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 155.00000000 nM
1 activity record(s) imported
InChIKey
TWRPKJVBSWEIFW-LEWJYISDSA-N
SMILES
CC(C)c1ccc2nc(C[C@H](NC(=O)C3CC3)C(=O)N[C@H](CN)C3CCCCC3)sc2c1
Aliases
BDBM681078 (preferred) US12012467, Example 262 (source_name) BDBM681078 (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:BDBM681078 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681078 Open - 10.7270/Q2SQ94P1
PubChem CID142442493 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc2nc(C[C@H](NC(=O)C3CC3)C(=O)N[C@H](CN)C3CCCCC3)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034010/BDB034010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034010/BDB034010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034010/BDB034010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034010/BDB034010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034010/BDB034010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681078 IC50 155 nM Moderate DOI: 10.7270/Q2SQ94P1 1