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US12409171, Name RG-0014048

E3L040970
Internal ID: BDB040970
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040970/BDB040970.sdf
Basic Properties
Compound ID
E3L040970
Internal ID
BDB040970
Molecular formula
C32H28F4N4O4
Molecular weight
608.592000
Exact mass
608.204668
XLogP
5.8123
TPSA
93.5300
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
44 / 5
Activity summary
EC50 > 36500.00000000 nM
1 activity record(s) imported
InChIKey
AIKJZFDBIUTWIT-SVBPBHIXSA-N
SMILES
CCOC(=O)c1cc([C@H]2c3c(C)nn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2cccc(C(F)(F)F)c2)ccc1F
Aliases
BDBM768521 (preferred) US12409171, Name RG-0014048 (source_name) BDBM768521 (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:BDBM768521 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768521 Open - 10.7270/Q2MW2NXW
PubChem CID164612362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1cc([C@H]2c3c(C)nn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2cccc(C(F)(F)F)c2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040970/BDB040970.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040970/BDB040970.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040970/BDB040970.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040970/BDB040970.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040970/BDB040970.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM768521 EC50 >36500 nM Low DOI: 10.7270/Q2MW2NXW 1