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BDBM518950

E3L021830
Internal ID: BDB021830
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021830/BDB021830.sdf
Basic Properties
Compound ID
E3L021830
Internal ID
BDB021830
Molecular formula
C23H34ClF3N4O2
Molecular weight
490.998000
Exact mass
490.232239
XLogP
4.9374
TPSA
64.6800
HBA / HBD
3 / 2
Rotatable bonds
10
Heavy atoms / rings
33 / 2
Activity summary
IC50 > 53875.00000000 nM
1 activity record(s) imported
InChIKey
BQIWOFQOBAYRFJ-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(CCCNC(=O)CCl)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
Aliases
BDBM518950 (preferred) 2-chloro-N-(3-(1-(1-(pentan-2-yl)piperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)ureido)propyl)acetamide (source_name) BDBM518950 (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:BDBM518950 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518950 Open - 10.7270/Q2736V2B
PubChem CID126711183 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(C)N1CCC(N(CCCNC(=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/BDB021830/BDB021830.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021830/BDB021830.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021830/BDB021830.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021830/BDB021830.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021830/BDB021830.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518950 IC50 >53875 nM Low DOI: 10.7270/Q2736V2B 1