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BDBM518726

E3L021690
Internal ID: BDB021690
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021690/BDB021690.sdf
Basic Properties
Compound ID
E3L021690
Internal ID
BDB021690
Molecular formula
C28H36ClF3N4O2
Molecular weight
553.069000
Exact mass
552.247889
XLogP
6.2475
TPSA
64.6800
HBA / HBD
3 / 2
Rotatable bonds
10
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 154.00000000 nM
1 activity record(s) imported
InChIKey
IXILZHVYZLMLJA-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(Cc2ccccc2CNC(=O)CCl)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
Aliases
BDBM518726 (preferred) 2-chloro-N-(2-((1-(1-(pentan-2-yl)piperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)ureido)methyl)benzyl)acetamide (source_name) BDBM518726 (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:BDBM518726 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518726 Open - 10.7270/Q2736V2B
PubChem CID126711236 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(C)N1CCC(N(Cc2ccccc2CNC(=O)CCl)C(=O)Nc2cccc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021690/BDB021690.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021690/BDB021690.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021690/BDB021690.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021690/BDB021690.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021690/BDB021690.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518726 IC50 154 nM Moderate DOI: 10.7270/Q2736V2B 1