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BDBM50460841

E3L057077
Internal ID: BDB057077
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB057077/BDB057077.sdf
Basic Properties
Compound ID
E3L057077
Internal ID
BDB057077
Molecular formula
C23H27N5O
Molecular weight
389.503000
Exact mass
389.221560
XLogP
3.8732
TPSA
62.1900
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 64626.00000000 nM
2 activity record(s) imported
InChIKey
XZRLIQJLOQUAQH-UHFFFAOYSA-N
SMILES
Cn1nccc1-c1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1
Aliases
BDBM50460841 (preferred) 1-(1-Benzylpiperidin-4-yl)-3-[3-(2-methylpyrazol-3-yl)phenyl]urea (source_name) BDBM50460841 (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:BDBM50460841 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460841 Open - 10.1021/acs.jmedchem.7b01277; 10.7270/Q2736V2B PMID: 29547696
PubChem CID126696281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nccc1-c1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057077/BDB057077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057077/BDB057077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057077/BDB057077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057077/BDB057077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057077/BDB057077.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460841 IC50 >64626 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460841 IC50 >67000 nM Low DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1