< Back to small molecule database

BDBM775536

E3L041922
Internal ID: BDB041922
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041922/BDB041922.sdf
Basic Properties
Compound ID
E3L041922
Internal ID
BDB041922
Molecular formula
C35H36F3N7O4S
Molecular weight
707.779000
Exact mass
707.250158
XLogP
4.5377
TPSA
121.6900
HBA / HBD
8 / 2
Rotatable bonds
11
Heavy atoms / rings
50 / 6
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
WZQPDONFZLIFLE-ZOWJMPFASA-N
SMILES
C/C=C(\CN(C)C1COC1)C(=O)NCc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2csc(C(F)(F)F)n2)c1
Aliases
BDBM775536 (preferred) BDBM775536 (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:BDBM775536 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775536 Open - 10.7270/Q25D8XN1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C(\CN(C)C1COC1)C(=O)NCc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2csc(C(F)(F)F)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041922/BDB041922.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041922/BDB041922.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041922/BDB041922.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041922/BDB041922.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041922/BDB041922.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM775536 IC50 600 nM Moderate DOI: 10.7270/Q25D8XN1 1
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM775536 IC50 <200 nM Uncertain DOI: 10.7270/Q25D8XN1 1