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US12409171, Name RG-0013976

E3L040940
Internal ID: BDB040940
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040940/BDB040940.sdf
Basic Properties
Compound ID
E3L040940
Internal ID
BDB040940
Molecular formula
C34H29FN4O3
Molecular weight
560.629000
Exact mass
560.222369
XLogP
6.4091
TPSA
76.4600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
EC50 unknown 5930.00000000 nM
1 activity record(s) imported
InChIKey
PDVICQKCCHHYPR-CONSDPRKSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(Oc3ccccc3)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21
Aliases
BDBM768491 (preferred) US12409171, Name RG-0013976 (source_name) BDBM768491 (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:BDBM768491 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768491 Open - 10.7270/Q2MW2NXW
PubChem CID155424489 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@@H](NC(=O)c2cccc(Oc3ccccc3)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040940/BDB040940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040940/BDB040940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040940/BDB040940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040940/BDB040940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040940/BDB040940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768491 EC50 5930 nM Low DOI: 10.7270/Q2MW2NXW 1