< Back to small molecule database

BDBM741974

E3L037442
Internal ID: BDB037442
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037442/BDB037442.sdf
Basic Properties
Compound ID
E3L037442
Internal ID
BDB037442
Molecular formula
C35H31F4N5O5
Molecular weight
677.655000
Exact mass
677.226132
XLogP
5.0627
TPSA
122.6300
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
49 / 5
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
JQVNEUROTPCDKF-NNKICBIVSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNC(=O)/C=C(\C)C(=O)OC)nn(-c3ccccc3)c21
Aliases
BDBM741974 (preferred) BDBM741974 (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:BDBM741974 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM741974 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=C(\C)C(=O)OC)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037442/BDB037442.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037442/BDB037442.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037442/BDB037442.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037442/BDB037442.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037442/BDB037442.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM741974 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM741974 IC50 600 nM Moderate DOI: 10.7270/Q2Z60TNT 1