< Back to small molecule database

US12012467, Example 260

E3L033997
Internal ID: BDB033997
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033997/BDB033997.sdf
Basic Properties
Compound ID
E3L033997
Internal ID
BDB033997
Molecular formula
C20H27ClN4O2S
Molecular weight
422.982000
Exact mass
422.154325
XLogP
3.0207
TPSA
97.1100
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 1195.00000000 nM
1 activity record(s) imported
InChIKey
HSNIEUVABPRVLS-LIRRHRJNSA-N
SMILES
CCC(=O)N[C@H](CNC(=O)[C@@H](N)C1CCCC1)Cc1nc2ccc(Cl)cc2s1
Aliases
BDBM681065 (preferred) US12012467, Example 260 (source_name) BDBM681065 (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:BDBM681065 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681065 Open - 10.7270/Q2SQ94P1
PubChem CID171991118 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@H](CNC(=O)[C@@H](N)C1CCCC1)Cc1nc2ccc(Cl)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033997/BDB033997.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033997/BDB033997.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033997/BDB033997.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033997/BDB033997.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033997/BDB033997.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681065 IC50 1195 nM Low DOI: 10.7270/Q2SQ94P1 1