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US12409171, Name RG-0013995

E3L040953
Internal ID: BDB040953
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040953/BDB040953.sdf
Basic Properties
Compound ID
E3L040953
Internal ID
BDB040953
Molecular formula
C29H23F4N5O4
Molecular weight
581.526000
Exact mass
581.168617
XLogP
5.5438
TPSA
110.3700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
EC50 unknown 308.00000000 nM
1 activity record(s) imported
InChIKey
SKBKTYNPLRXDAA-DQEYMECFSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)c([N+](=O)[O-])c2)c2c(C)nn(-c3ccccc3)c21
Aliases
BDBM768504 (preferred) US12409171, Name RG-0013995 (source_name) BDBM768504 (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:BDBM768504 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768504 Open - 10.7270/Q2MW2NXW
PubChem CID164626043 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(C(F)(F)F)c2)[C@@H](c2ccc(F)c([N+](=O)[O-])c2)c2c(C)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040953/BDB040953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040953/BDB040953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040953/BDB040953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040953/BDB040953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040953/BDB040953.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768504 EC50 308 nM Moderate DOI: 10.7270/Q2MW2NXW 1