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US12012467, Example 81

E3L034001
Internal ID: BDB034001
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB034001/BDB034001.sdf
Basic Properties
Compound ID
E3L034001
Internal ID
BDB034001
Molecular formula
C24H35N3O3S
Molecular weight
445.629000
Exact mass
445.239913
XLogP
3.9144
TPSA
91.3200
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 127.00000000 nM
1 activity record(s) imported
InChIKey
KTRKOHXPWJPVRX-VQTJNVASSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CO)C1CCCCC1
Aliases
BDBM681069 (preferred) US12012467, Example 81 (source_name) BDBM681069 (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:BDBM681069 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681069 Open - 10.7270/Q2SQ94P1
PubChem CID142442636 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](CO)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034001/BDB034001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034001/BDB034001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034001/BDB034001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034001/BDB034001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034001/BDB034001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681069 IC50 127 nM Moderate DOI: 10.7270/Q2SQ94P1 1