< Back to small molecule database

US12012467, Example 86

E3L033936
Internal ID: BDB033936
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033936/BDB033936.sdf
Basic Properties
Compound ID
E3L033936
Internal ID
BDB033936
Molecular formula
C22H25ClN4O2S
Molecular weight
444.988000
Exact mass
444.138675
XLogP
3.0732
TPSA
97.1100
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 491.00000000 nM
1 activity record(s) imported
InChIKey
GVLLQABRBKXPOZ-WMZOPIPTSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CN)Cc1ccccc1
Aliases
BDBM681003 (preferred) US12012467, Example 86 (source_name) BDBM681003 (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:BDBM681003 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681003 Open - 10.7270/Q2SQ94P1
PubChem CID153472921 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CN)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033936/BDB033936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033936/BDB033936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033936/BDB033936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033936/BDB033936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033936/BDB033936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681003 IC50 491 nM Moderate DOI: 10.7270/Q2SQ94P1 1