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BDBM519182

E3L022040
Internal ID: BDB022040
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022040/BDB022040.sdf
Basic Properties
Compound ID
E3L022040
Internal ID
BDB022040
Molecular formula
C24H27N3O3
Molecular weight
405.498000
Exact mass
405.205242
XLogP
4.0485
TPSA
74.4300
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
SMTVAOWYQHDLAG-UHFFFAOYSA-N
SMILES
COCCC(=O)N1CCC(C(=O)Nc2ccc(-c3cc4ccccc4[nH]3)cc2)CC1
Aliases
BDBM519182 (preferred) N-[4-(1H-indol-2-yl)phenyl]-1-(3-methoxypropanoyl)-4-piperidinecarboxamide (source_name) BDBM519182 (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:BDBM519182 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519182 Open - 10.7270/Q2736V2B
PubChem CID42363436 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCC(=O)N1CCC(C(=O)Nc2ccc(-c3cc4ccccc4[nH]3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022040/BDB022040.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022040/BDB022040.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022040/BDB022040.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022040/BDB022040.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022040/BDB022040.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519182 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1