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BDBM775478

E3L041864
Internal ID: BDB041864
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041864/BDB041864.sdf
Basic Properties
Compound ID
E3L041864
Internal ID
BDB041864
Molecular formula
C37H38F3N5O4
Molecular weight
673.736000
Exact mass
673.287589
XLogP
6.1756
TPSA
105.5600
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
49 / 5
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
JORBSTDRUYDQRQ-CXQWJLDZSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2cccc(CNC/C=C/C(=O)OC(C)(C)C)c2)c2cnn(-c3ccccc3)c21
Aliases
BDBM775478 (preferred) BDBM775478 (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:BDBM775478 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775478 Open - 10.7270/Q25D8XN1
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](c2cccc(CNC/C=C/C(=O)OC(C)(C)C)c2)c2cnn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041864/BDB041864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041864/BDB041864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041864/BDB041864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041864/BDB041864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041864/BDB041864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775478 IC50 600 nM Moderate DOI: 10.7270/Q25D8XN1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775478 IC50 2000 nM Low DOI: 10.7270/Q25D8XN1 1