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BDBM742122

E3L037590
Internal ID: BDB037590
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037590/BDB037590.sdf
Basic Properties
Compound ID
E3L037590
Internal ID
BDB037590
Molecular formula
C28H30F3N7O4S
Molecular weight
617.654000
Exact mass
617.203208
XLogP
3.4952
TPSA
133.4500
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
43 / 7
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
INFCXUOMDCVIBU-SEISSGSVSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2csc(C(F)(F)F)n2)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21
Aliases
BDBM742122 (preferred) BDBM742122 (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:BDBM742122 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742122 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)c2csc(C(F)(F)F)n2)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037590/BDB037590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037590/BDB037590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037590/BDB037590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037590/BDB037590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037590/BDB037590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742122 IC50 <200 nM Uncertain DOI: 10.7270/Q2Z60TNT 2 source records