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BDBM518827

E3L021748
Internal ID: BDB021748
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021748/BDB021748.sdf
Basic Properties
Compound ID
E3L021748
Internal ID
BDB021748
Molecular formula
C29H27F4N3O
Molecular weight
509.547000
Exact mass
509.209025
XLogP
6.5245
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 1132.00000000 nM
1 activity record(s) imported
InChIKey
XNAZASGRPGUKDP-UHFFFAOYSA-N
SMILES
C#Cc1ccccc1CN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
Aliases
BDBM518827 (preferred) 1-Benzyl-1-[1-[(2-ethynylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (source_name) BDBM518827 (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:BDBM518827 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518827 Open - 10.7270/Q2736V2B
PubChem CID126711511 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#Cc1ccccc1CN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021748/BDB021748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021748/BDB021748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021748/BDB021748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021748/BDB021748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021748/BDB021748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518827 IC50 1132 nM Low DOI: 10.7270/Q2736V2B 1