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BDBM742318

E3L037786
Internal ID: BDB037786
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037786/BDB037786.sdf
Basic Properties
Compound ID
E3L037786
Internal ID
BDB037786
Molecular formula
C31H27F4N7O3
Molecular weight
621.595000
Exact mass
621.211151
XLogP
4.4804
TPSA
122.1100
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
QLXYAEZIJCBRCG-WVTMANGGSA-N
SMILES
C=CC(=O)N[C@H](C)c1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@@H](NC(=O)c1nccc(C(F)(F)F)n1)C(=O)N2CC
Aliases
BDBM742318 (preferred) BDBM742318 (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:BDBM742318 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742318 Open - 10.7270/Q2Z60TNT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N[C@H](C)c1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@@H](NC(=O)c1nccc(C(F)(F)F)n1)C(=O)N2CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037786/BDB037786.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037786/BDB037786.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037786/BDB037786.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037786/BDB037786.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037786/BDB037786.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742318 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 2 source records