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BDBM775308

E3L041694
Internal ID: BDB041694
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041694/BDB041694.sdf
Basic Properties
Compound ID
E3L041694
Internal ID
BDB041694
Molecular formula
C34H32F4N6O3
Molecular weight
648.661000
Exact mass
648.247202
XLogP
5.3835
TPSA
99.5700
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
AOHGRHHJHCGXQJ-FCEYBNMQSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2cc(NC(=O)/C=C/CN(C)C)ccc2F)c2cnn(-c3ccccc3)c21
Aliases
BDBM775308 (preferred) BDBM775308 (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:BDBM775308 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775308 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](c2cc(NC(=O)/C=C/CN(C)C)ccc2F)c2cnn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041694/BDB041694.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041694/BDB041694.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041694/BDB041694.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041694/BDB041694.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041694/BDB041694.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775308 IC50 600 nM Moderate DOI: 10.7270/Q25D8XN1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775308 IC50 2000 nM Low DOI: 10.7270/Q25D8XN1 1