< Back to small molecule database

US12409171, Name RG-0008861

E3L040886
Internal ID: BDB040886
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040886/BDB040886.sdf
Basic Properties
Compound ID
E3L040886
Internal ID
BDB040886
Molecular formula
C27H31FN4O2
Molecular weight
462.569000
Exact mass
462.243104
XLogP
4.9070
TPSA
67.2300
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 827.00000000 nM
1 activity record(s) imported
InChIKey
OPQKEMMZXJPRJP-BLFAFILHSA-N
SMILES
CCC(C)n1nc(C)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1
Aliases
BDBM768437 (preferred) US12409171, Name RG-0008861 (source_name) BDBM768437 (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:BDBM768437 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768437 Open - 10.7270/Q2MW2NXW
PubChem CID155424135 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)n1nc(C)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040886/BDB040886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040886/BDB040886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040886/BDB040886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040886/BDB040886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040886/BDB040886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768437 EC50 827 nM Moderate DOI: 10.7270/Q2MW2NXW 1