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BDBM741830

E3L037298
Internal ID: BDB037298
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037298/BDB037298.sdf
Basic Properties
Compound ID
E3L037298
Internal ID
BDB037298
Molecular formula
C32H29F4N5O4S
Molecular weight
655.674000
Exact mass
655.187638
XLogP
5.2802
TPSA
113.4000
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
46 / 5
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
BMZLVGUAUXEQDE-ZLTPURETSA-N
SMILES
C/C=C/S(=O)(=O)NCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC
Aliases
BDBM741830 (preferred) BDBM741830 (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:BDBM741830 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM741830 Open - 10.7270/Q2Z60TNT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C/S(=O)(=O)NCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037298/BDB037298.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037298/BDB037298.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037298/BDB037298.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037298/BDB037298.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037298/BDB037298.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM741830 IC50 600 nM Moderate DOI: 10.7270/Q2Z60TNT 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM741830 IC50 <200 nM Uncertain DOI: 10.7270/Q2Z60TNT 1