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BDBM741879

E3L037347
Internal ID: BDB037347
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037347/BDB037347.sdf
Basic Properties
Compound ID
E3L037347
Internal ID
BDB037347
Molecular formula
C38H38F4N6O4
Molecular weight
718.752000
Exact mass
718.289067
XLogP
5.1740
TPSA
100.0100
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
52 / 6
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
DJHVGAKUGJWYRI-FTCAMXQWSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CN(C)C(=O)/C=C/CN3CCOCC3)nn(-c3ccccc3)c21
Aliases
BDBM741879 (preferred) BDBM741879 (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:BDBM741879 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM741879 Open - 10.7270/Q2Z60TNT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CN(C)C(=O)/C=C/CN3CCOCC3)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037347/BDB037347.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037347/BDB037347.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037347/BDB037347.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037347/BDB037347.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037347/BDB037347.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM741879 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 2 source records