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US12409171, Regno SJ000399589

E3L041041
Internal ID: BDB041041
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041041/BDB041041.sdf
Basic Properties
Compound ID
E3L041041
Internal ID
BDB041041
Molecular formula
C21H17ClF2N4O2
Molecular weight
430.842000
Exact mass
430.100810
XLogP
3.5427
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
HDCGWBRRTUKVDZ-MSOLQXFVSA-N
SMILES
Cc1nn(C)c2c1[C@@H](c1ccc(F)c(F)c1)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N2
Aliases
BDBM768592 (preferred) US12409171, Regno SJ000399589 (source_name) BDBM768592 (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:BDBM768592 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768592 Open - 10.7270/Q2MW2NXW
PubChem CID135558184 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)c2c1[C@@H](c1ccc(F)c(F)c1)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041041/BDB041041.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041041/BDB041041.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041041/BDB041041.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041041/BDB041041.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041041/BDB041041.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768592 IC50 >68 nM Uncertain DOI: 10.7270/Q2MW2NXW 1