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US12409171, Regno SJ000398188

E3L041032
Internal ID: BDB041032
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041032/BDB041032.sdf
Basic Properties
Compound ID
E3L041032
Internal ID
BDB041032
Molecular formula
C22H20BrFN4O2
Molecular weight
471.330000
Exact mass
470.075366
XLogP
3.8211
TPSA
76.0200
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 68.00000000 nM
1 activity record(s) imported
InChIKey
CORCQZKMQVYFHW-MOPGFXCFSA-N
SMILES
Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(F)c(Br)c2)c1
Aliases
BDBM768583 (preferred) US12409171, Regno SJ000398188 (source_name) BDBM768583 (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:BDBM768583 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768583 Open - 10.7270/Q2MW2NXW
PubChem CID135558097 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(F)c(Br)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041032/BDB041032.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041032/BDB041032.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041032/BDB041032.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041032/BDB041032.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041032/BDB041032.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768583 IC50 >68 nM Uncertain DOI: 10.7270/Q2MW2NXW 1