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BDBM519112

E3L021971
Internal ID: BDB021971
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021971/BDB021971.sdf
Basic Properties
Compound ID
E3L021971
Internal ID
BDB021971
Molecular formula
C21H22F3N3O3
Molecular weight
421.419000
Exact mass
421.161326
XLogP
3.6430
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 68027.00000000 nM
1 activity record(s) imported
InChIKey
PVXIZPXORVXRQK-AEFFLSMTSA-N
SMILES
COC(=O)[C@@H]1C[C@@H](NC(=O)Nc2ccccc2)CN1Cc1ccccc1C(F)(F)F
Aliases
BDBM519112 (preferred) methyl (4R)-4-[(anilinocarbonyl)amino]-1-[2-(trifluoromethyl)benzyl]-L-prolinate (source_name) BDBM519112 (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:BDBM519112 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519112 Open - 10.7270/Q2736V2B
PubChem CID42542390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@@H]1C[C@@H](NC(=O)Nc2ccccc2)CN1Cc1ccccc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021971/BDB021971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021971/BDB021971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021971/BDB021971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021971/BDB021971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021971/BDB021971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519112 IC50 >68027 nM Low DOI: 10.7270/Q2736V2B 1