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US12012467, Example 221

E3L033943
Internal ID: BDB033943
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033943/BDB033943.sdf
Basic Properties
Compound ID
E3L033943
Internal ID
BDB033943
Molecular formula
C22H24Cl2N4O2S
Molecular weight
479.433000
Exact mass
478.099702
XLogP
3.7266
TPSA
97.1100
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 294.00000000 nM
1 activity record(s) imported
InChIKey
VANHNJMNNNTTKS-YOEHRIQHSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(Cl)c(Cl)c2s1)C(=O)N[C@H](CN)Cc1ccccc1
Aliases
BDBM681010 (preferred) US12012467, Example 221 (source_name) BDBM681010 (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:BDBM681010 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681010 Open - 10.7270/Q2SQ94P1
PubChem CID153472969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccc(Cl)c(Cl)c2s1)C(=O)N[C@H](CN)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033943/BDB033943.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033943/BDB033943.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033943/BDB033943.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033943/BDB033943.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033943/BDB033943.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681010 IC50 294 nM Moderate DOI: 10.7270/Q2SQ94P1 1