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BDBM519042

E3L021907
Internal ID: BDB021907
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021907/BDB021907.sdf
Basic Properties
Compound ID
E3L021907
Internal ID
BDB021907
Molecular formula
C20H21ClF3N3O
Molecular weight
411.855000
Exact mass
411.132525
XLogP
5.9887
TPSA
44.3700
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50331.00000000 nM
1 activity record(s) imported
InChIKey
SKIYFDOSJHNNGZ-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(CN2CCCCC2)cc1)Nc1cc(C(F)(F)F)ccc1Cl
Aliases
BDBM519042 (preferred) 1-[2-Chloro-5-(trifluoromethyl)phenyl]-3-[4-(piperidin-1-ylmethyl)phenyl]urea (source_name) BDBM519042 (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:BDBM519042 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519042 Open - 10.7270/Q2736V2B
PubChem CID17087694 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(CN2CCCCC2)cc1)Nc1cc(C(F)(F)F)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021907/BDB021907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021907/BDB021907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021907/BDB021907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021907/BDB021907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021907/BDB021907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519042 IC50 >50331 nM Low DOI: 10.7270/Q2736V2B 1