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BDBM50460822

E3L057058
Internal ID: BDB057058
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB057058/BDB057058.sdf
Basic Properties
Compound ID
E3L057058
Internal ID
BDB057058
Molecular formula
C22H27F3N4O
Molecular weight
420.479000
Exact mass
420.213696
XLogP
5.0089
TPSA
48.4700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 800.00000000 nM
5 activity record(s) imported
InChIKey
MYAZRJLIDGICMI-UHFFFAOYSA-N
SMILES
CCCN1CCC(N(Cc2cccnc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
Aliases
BDBM50460822 (preferred) 1-(1-Propylpiperidin-4-yl)-1-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM50460822 (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:BDBM50460822 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460822 Open - 10.1021/acs.jmedchem.7b01277; 10.7270/Q2736V2B PMID: 29547696
PubChem CID126696325 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCC(N(Cc2cccnc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057058/BDB057058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057058/BDB057058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057058/BDB057058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057058/BDB057058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057058/BDB057058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460822 IC50 1300 nM Low DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460822 IC50 800 nM Moderate DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460822 IC50 2380 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460822 IC50 980 nM Moderate DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460822 EC50 1700 nM Low DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1