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US12012467, Example 222

E3L033948
Internal ID: BDB033948
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033948/BDB033948.sdf
Basic Properties
Compound ID
E3L033948
Internal ID
BDB033948
Molecular formula
C22H25BrN4O2S
Molecular weight
489.439000
Exact mass
488.088159
XLogP
3.1823
TPSA
97.1100
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 858.00000000 nM
1 activity record(s) imported
InChIKey
MMEHARNSHIGJRO-WMZOPIPTSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(Br)cc2s1)C(=O)N[C@H](CN)Cc1ccccc1
Aliases
BDBM681015 (preferred) US12012467, Example 222 (source_name) BDBM681015 (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:BDBM681015 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681015 Open - 10.7270/Q2SQ94P1
PubChem CID153472963 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccc(Br)cc2s1)C(=O)N[C@H](CN)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033948/BDB033948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033948/BDB033948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033948/BDB033948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033948/BDB033948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033948/BDB033948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681015 IC50 858 nM Moderate DOI: 10.7270/Q2SQ94P1 1