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US12012467, Example 84

E3L034022
Internal ID: BDB034022
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB034022/BDB034022.sdf
Basic Properties
Compound ID
E3L034022
Internal ID
BDB034022
Molecular formula
C27H38N6O2S2
Molecular weight
542.775000
Exact mass
542.249766
XLogP
4.8429
TPSA
101.8000
HBA / HBD
7 / 2
Rotatable bonds
11
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 242.00000000 nM
1 activity record(s) imported
InChIKey
NKNDPLCWQLWTQB-HMTLIYDFSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)NC(CSc1nncn1C)C1CCCCC1
Aliases
BDBM681090 (preferred) US12012467, Example 84 (source_name) BDBM681090 (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:BDBM681090 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681090 Open - 10.7270/Q2SQ94P1
PubChem CID171991121 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)NC(CSc1nncn1C)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034022/BDB034022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034022/BDB034022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034022/BDB034022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034022/BDB034022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034022/BDB034022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681090 IC50 242 nM Moderate DOI: 10.7270/Q2SQ94P1 1