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BDBM775538

E3L041924
Internal ID: BDB041924
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041924/BDB041924.sdf
Basic Properties
Compound ID
E3L041924
Internal ID
BDB041924
Molecular formula
C34H33F3N8O3
Molecular weight
658.685000
Exact mass
658.262772
XLogP
4.5686
TPSA
125.3500
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
48 / 6
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
VBIYNUKEYKKTKL-GIXARMNWSA-N
SMILES
C/C=C(\CN1CCC1)C(=O)Nc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2nccc(C(F)(F)F)n2)c1
Aliases
BDBM775538 (preferred) BDBM775538 (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:BDBM775538 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775538 Open - 10.7270/Q25D8XN1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C(\CN1CCC1)C(=O)Nc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2nccc(C(F)(F)F)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041924/BDB041924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041924/BDB041924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041924/BDB041924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041924/BDB041924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041924/BDB041924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775538 IC50 2000 nM Low DOI: 10.7270/Q25D8XN1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775538 IC50 <200 nM Uncertain DOI: 10.7270/Q25D8XN1 1