< Back to small molecule database

BDBM741909

E3L037377
Internal ID: BDB037377
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037377/BDB037377.sdf
Basic Properties
Compound ID
E3L037377
Internal ID
BDB037377
Molecular formula
C33H28F4N6O3
Molecular weight
632.618000
Exact mass
632.215902
XLogP
5.1031
TPSA
120.1200
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
VKOAIWZAZHAFAU-QARQZZDGSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNC(=O)[C@H](C)C#N)nn(-c3ccccc3)c21
Aliases
BDBM741909 (preferred) BDBM741909 (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:BDBM741909 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM741909 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(CNC(=O)[C@H](C)C#N)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037377/BDB037377.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037377/BDB037377.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037377/BDB037377.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037377/BDB037377.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037377/BDB037377.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM741909 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 2 source records