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BDBM519097

E3L021957
Internal ID: BDB021957
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021957/BDB021957.sdf
Basic Properties
Compound ID
E3L021957
Internal ID
BDB021957
Molecular formula
C23H29N3O3
Molecular weight
395.503000
Exact mass
395.220892
XLogP
4.0486
TPSA
61.8800
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
UBHIMHKXXGSUAE-UHFFFAOYSA-N
SMILES
COc1ccc(CN(C(=O)Nc2ccccc2C)C2CCN(C(C)=O)CC2)cc1
Aliases
BDBM519097 (preferred) 1-(1-Acetylpiperidin-4-yl)-1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)urea (source_name) BDBM519097 (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:BDBM519097 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519097 Open - 10.7270/Q2736V2B
PubChem CID20908052 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN(C(=O)Nc2ccccc2C)C2CCN(C(C)=O)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021957/BDB021957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021957/BDB021957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021957/BDB021957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021957/BDB021957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021957/BDB021957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519097 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1