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US12409171, Name RG-0013809

E3L040928
Internal ID: BDB040928
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040928/BDB040928.sdf
Basic Properties
Compound ID
E3L040928
Internal ID
BDB040928
Molecular formula
C29H21F4N5O2
Molecular weight
547.512000
Exact mass
547.163138
XLogP
5.1393
TPSA
91.0200
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
40 / 5
Activity summary
EC50 > 28200.00000000 nM
1 activity record(s) imported
InChIKey
LCSXRTOMFIZQPI-DQEYMECFSA-N
SMILES
Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC#N
Aliases
BDBM768479 (preferred) US12409171, Name RG-0013809 (source_name) BDBM768479 (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:BDBM768479 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768479 Open - 10.7270/Q2MW2NXW
PubChem CID155424330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040928/BDB040928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040928/BDB040928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040928/BDB040928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040928/BDB040928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040928/BDB040928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM768479 EC50 >28200 nM Low DOI: 10.7270/Q2MW2NXW 1