< Back to small molecule database

BDBM742384

E3L037852
Internal ID: BDB037852
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037852/BDB037852.sdf
Basic Properties
Compound ID
E3L037852
Internal ID
BDB037852
Molecular formula
C44H46F4N8O5
Molecular weight
842.895000
Exact mass
842.352729
XLogP
5.2407
TPSA
136.2700
HBA / HBD
9 / 1
Rotatable bonds
12
Heavy atoms / rings
61 / 8
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
XTNUIIJSVVNYQA-DCLZWXHWSA-N
SMILES
CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)c2c(C(=O)N3CCC[C@H]3C#N)nn(-c3cccc(OCCCN4CCN(C5COC5)CC4)c3)c21
Aliases
BDBM742384 (preferred) BDBM742384 (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:BDBM742384 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742384 Open - 10.7270/Q2Z60TNT
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)cc2)c2c(C(=O)N3CCC[C@H]3C#N)nn(-c3cccc(OCCCN4CCN(C5COC5)CC4)c3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037852/BDB037852.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037852/BDB037852.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037852/BDB037852.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037852/BDB037852.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037852/BDB037852.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742384 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 2 source records