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BDBM518892

E3L021787
Internal ID: BDB021787
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021787/BDB021787.sdf
Basic Properties
Compound ID
E3L021787
Internal ID
BDB021787
Molecular formula
C23H33F3N4O2
Molecular weight
454.537000
Exact mass
454.255561
XLogP
4.4945
TPSA
64.6800
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
32 / 2
Activity summary
IC50 unknown 33827.00000000 nM
1 activity record(s) imported
InChIKey
PVUOIDLQALWNPL-UHFFFAOYSA-N
SMILES
C=CC(=O)NCCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1
Aliases
BDBM518892 (preferred) N-(2-(1-(1-(pentan-2-yl)piperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)ureido)ethyl)acrylamide (source_name) BDBM518892 (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:BDBM518892 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518892 Open - 10.7270/Q2736V2B
PubChem CID126711184 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)NCCN(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/BDB021787/BDB021787.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021787/BDB021787.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021787/BDB021787.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021787/BDB021787.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021787/BDB021787.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518892 IC50 33827 nM Low DOI: 10.7270/Q2736V2B 1