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BDBM50245117

E3L049629
Internal ID: BDB049629
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB049629/BDB049629.sdf
Basic Properties
Compound ID
E3L049629
Internal ID
BDB049629
Molecular formula
C24H32ClN3O
Molecular weight
413.993000
Exact mass
413.223390
XLogP
6.0271
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 202.00000000 nM
2 activity record(s) imported
InChIKey
MYNXIBZEDHDYAQ-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)CC1
Aliases
BDBM50245117 (preferred) 1-Benzyl-3-(3-chlorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (source_name) BDBM50245117 (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:BDBM50245117 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245117 Open - 10.1021/acs.jmedchem.7b01282; 10.7270/Q2736V2B PMID: 29547693
PubChem CID126711727 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)Nc2cccc(Cl)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049629/BDB049629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049629/BDB049629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049629/BDB049629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049629/BDB049629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049629/BDB049629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245117 IC50 202 nM Moderate DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245117 IC50 304 nM Moderate DOI: 10.1021/acs.jmedchem.7b01282
PMID: 29547693 		1