< Back to small molecule database

BDBM742072

E3L037540
Internal ID: BDB037540
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037540/BDB037540.sdf
Basic Properties
Compound ID
E3L037540
Internal ID
BDB037540
Molecular formula
C41H39F4N7O5
Molecular weight
785.799000
Exact mass
785.294880
XLogP
5.1664
TPSA
133.0300
HBA / HBD
8 / 1
Rotatable bonds
10
Heavy atoms / rings
57 / 8
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
TYHQFKXFPPLJDO-AUNWAZDDSA-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(OCCN4CC5(COC5)C4)c3)c21
Aliases
BDBM742072 (preferred) BDBM742072 (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:BDBM742072 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742072 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(OCCN4CC5(COC5)C4)c3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037540/BDB037540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037540/BDB037540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037540/BDB037540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037540/BDB037540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037540/BDB037540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742072 IC50 <200 nM Uncertain DOI: 10.7270/Q2Z60TNT 2 source records