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US12409171, Name RG-0008885

E3L040899
Internal ID: BDB040899
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040899/BDB040899.sdf
Basic Properties
Compound ID
E3L040899
Internal ID
BDB040899
Molecular formula
C28H22F4N4O2
Molecular weight
522.502000
Exact mass
522.167889
XLogP
5.2455
TPSA
67.2300
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
38 / 5
Activity summary
EC50 unknown 943.00000000 nM
1 activity record(s) imported
InChIKey
LPDBOTPDHYWFNE-ZEQRLZLVSA-N
SMILES
Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2C
Aliases
BDBM768450 (preferred) US12409171, Name RG-0008885 (source_name) BDBM768450 (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:BDBM768450 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768450 Open - 10.7270/Q2MW2NXW
PubChem CID155424416 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)N2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040899/BDB040899.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040899/BDB040899.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040899/BDB040899.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040899/BDB040899.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040899/BDB040899.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768450 EC50 943 nM Moderate DOI: 10.7270/Q2MW2NXW 1