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US12409171, Name RG-0013996

E3L040954
Internal ID: BDB040954
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040954/BDB040954.sdf
Basic Properties
Compound ID
E3L040954
Internal ID
BDB040954
Molecular formula
C31H28F4N4O2
Molecular weight
564.583000
Exact mass
564.214839
XLogP
6.1980
TPSA
67.2300
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
EC50 unknown 1270.00000000 nM
1 activity record(s) imported
InChIKey
JDTXJGBVRUWKLB-SVBPBHIXSA-N
SMILES
CCc1cc([C@H]2c3c(C)nn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2cccc(C(F)(F)F)c2)ccc1F
Aliases
BDBM768505 (preferred) US12409171, Name RG-0013996 (source_name) BDBM768505 (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:BDBM768505 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768505 Open - 10.7270/Q2MW2NXW
PubChem CID164940401 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc([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/BDB040954/BDB040954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040954/BDB040954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040954/BDB040954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040954/BDB040954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040954/BDB040954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM768505 EC50 1270 nM Low DOI: 10.7270/Q2MW2NXW 1