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BDBM50245140

E3L049636
Internal ID: BDB049636
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB049636/BDB049636.sdf
Basic Properties
Compound ID
E3L049636
Internal ID
BDB049636
Molecular formula
C24H31ClN4O3
Molecular weight
458.990000
Exact mass
458.208469
XLogP
5.9353
TPSA
78.7200
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 82.00000000 nM
2 activity record(s) imported
InChIKey
WVFXWULPBNOGRJ-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1
Aliases
BDBM50245140 (preferred) 1-Benzyl-3-(4-chloro-3-nitrophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (source_name) BDBM50245140 (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:BDBM50245140 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245140 Open - 10.1021/acs.jmedchem.7b01282; 10.7270/Q2736V2B PMID: 29547693
PubChem CID137657040 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049636/BDB049636.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049636/BDB049636.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049636/BDB049636.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049636/BDB049636.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049636/BDB049636.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245140 IC50 82 nM High DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245140 IC50 82 nM High DOI: 10.1021/acs.jmedchem.7b01282
PMID: 29547693 		1