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BDBM775439

E3L041825
Internal ID: BDB041825
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041825/BDB041825.sdf
Basic Properties
Compound ID
E3L041825
Internal ID
BDB041825
Molecular formula
C39H42F3N9O4
Molecular weight
757.818000
Exact mass
757.331185
XLogP
3.5570
TPSA
137.8200
HBA / HBD
9 / 2
Rotatable bonds
11
Heavy atoms / rings
55 / 7
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
JURMPEGZHPNREX-SIUJZCOZSA-N
SMILES
C/C=C(/CN1CCN(C2COC2)CC1)C(=O)NCc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2nccc(C(F)(F)F)n2)c1
Aliases
BDBM775439 (preferred) BDBM775439 (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:BDBM775439 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775439 Open - 10.7270/Q25D8XN1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C(/CN1CCN(C2COC2)CC1)C(=O)NCc1cccc([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/BDB041825/BDB041825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041825/BDB041825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041825/BDB041825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041825/BDB041825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041825/BDB041825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775439 IC50 2000 nM Low DOI: 10.7270/Q25D8XN1 2 source records