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BDBM518956

E3L021835
Internal ID: BDB021835
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021835/BDB021835.sdf
Basic Properties
Compound ID
E3L021835
Internal ID
BDB021835
Molecular formula
C22H32ClF3N4O2
Molecular weight
476.971000
Exact mass
476.216589
XLogP
4.5473
TPSA
64.6800
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
32 / 2
Activity summary
IC50 > 59875.00000000 nM
1 activity record(s) imported
InChIKey
GTOPKDBMVBMAGF-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(CCNC(=O)CCl)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
Aliases
BDBM518956 (preferred) 2-chloro-N-(2-(1-(1-(pentan-2-yl)piperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)ureido)ethyl)acetamide (source_name) BDBM518956 (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:BDBM518956 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518956 Open - 10.7270/Q2736V2B
PubChem CID126711182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(C)N1CCC(N(CCNC(=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/BDB021835/BDB021835.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021835/BDB021835.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021835/BDB021835.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021835/BDB021835.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021835/BDB021835.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518956 IC50 >59875 nM Low DOI: 10.7270/Q2736V2B 1