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BDBM518823

E3L021744
Internal ID: BDB021744
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021744/BDB021744.sdf
Basic Properties
Compound ID
E3L021744
Internal ID
BDB021744
Molecular formula
C28H31F3N4O2
Molecular weight
512.576000
Exact mass
512.239911
XLogP
5.7418
TPSA
64.6800
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 353.00000000 nM
1 activity record(s) imported
InChIKey
FEHFUZCYOBDPCL-UHFFFAOYSA-N
SMILES
C#CCCCN1CCC(N(Cc2ccccc2NC(=O)C=C)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
Aliases
BDBM518823 (preferred) N-[2-[[(1-pent-4-ynylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]prop-2-enamide (source_name) BDBM518823 (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:BDBM518823 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518823 Open - 10.7270/Q2736V2B
PubChem CID126711290 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(=O)Nc2cccc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021744/BDB021744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021744/BDB021744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021744/BDB021744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021744/BDB021744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021744/BDB021744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518823 IC50 353 nM Moderate DOI: 10.7270/Q2736V2B 1