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BDBM519047

E3L021912
Internal ID: BDB021912
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021912/BDB021912.sdf
Basic Properties
Compound ID
E3L021912
Internal ID
BDB021912
Molecular formula
C16H24ClN3O
Molecular weight
309.841000
Exact mass
309.160790
XLogP
3.6443
TPSA
44.3700
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 55473.00000000 nM
1 activity record(s) imported
InChIKey
NXTXNKVWTSFFHI-UHFFFAOYSA-N
SMILES
CCCN1CCC(NC(=O)Nc2ccc(C)c(Cl)c2)CC1
Aliases
BDBM519047 (preferred) 1-(3-Chloro-4-methylphenyl)-3-(1-propylpiperidin-4-yl)urea (source_name) BDBM519047 (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:BDBM519047 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519047 Open - 10.7270/Q2736V2B
PubChem CID6469736 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCC(NC(=O)Nc2ccc(C)c(Cl)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021912/BDB021912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021912/BDB021912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021912/BDB021912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021912/BDB021912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021912/BDB021912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519047 IC50 >55473 nM Low DOI: 10.7270/Q2736V2B 1