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BDBM518944

E3L021825
Internal ID: BDB021825
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021825/BDB021825.sdf
Basic Properties
Compound ID
E3L021825
Internal ID
BDB021825
Molecular formula
C29H37F3N4O2
Molecular weight
530.635000
Exact mass
530.286861
XLogP
6.1947
TPSA
64.6800
HBA / HBD
3 / 2
Rotatable bonds
10
Heavy atoms / rings
38 / 3
Activity summary
IC50 > 51250.00000000 nM
1 activity record(s) imported
InChIKey
LCUOBWCVQMHZNC-UHFFFAOYSA-N
SMILES
C=CC(=O)NCc1ccccc1CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1
Aliases
BDBM518944 (preferred) N-(2-((1-(1-(pentan-2-yl)piperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)ureido)methyl)benzyl)acrylamide (source_name) BDBM518944 (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:BDBM518944 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518944 Open - 10.7270/Q2736V2B
PubChem CID126711178 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)NCc1ccccc1CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021825/BDB021825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021825/BDB021825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021825/BDB021825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021825/BDB021825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021825/BDB021825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518944 IC50 >51250 nM Low DOI: 10.7270/Q2736V2B 1