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BDBM518900

E3L021795
Internal ID: BDB021795
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021795/BDB021795.sdf
Basic Properties
Compound ID
E3L021795
Internal ID
BDB021795
Molecular formula
C29H33F3N4O2
Molecular weight
526.603000
Exact mass
526.255561
XLogP
6.1319
TPSA
64.6800
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
38 / 3
Activity summary
IC50 > 100408.00000000 nM
1 activity record(s) imported
InChIKey
ZIANDLMPWIXMLC-ONNFQVAWSA-N
SMILES
C#CCCCN1CCC(N(Cc2ccccc2NC(=O)/C=C/C)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
Aliases
BDBM518900 (preferred) (E)-N-[2-[[(1-pent-4-ynylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]but-2-enamide (source_name) BDBM518900 (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:BDBM518900 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518900 Open - 10.7270/Q2736V2B
PubChem CID126711385 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCCCN1CCC(N(Cc2ccccc2NC(=O)/C=C/C)C(=O)Nc2cccc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021795/BDB021795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021795/BDB021795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021795/BDB021795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021795/BDB021795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021795/BDB021795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518900 IC50 >100408 nM Low DOI: 10.7270/Q2736V2B 1