< Back to small molecule database

US12012467, Example 155

E3L033869
Internal ID: BDB033869
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033869/BDB033869.sdf
Basic Properties
Compound ID
E3L033869
Internal ID
BDB033869
Molecular formula
C38H47ClN6O5
Molecular weight
703.284000
Exact mass
702.329646
XLogP
4.9690
TPSA
168.4500
HBA / HBD
7 / 5
Rotatable bonds
18
Heavy atoms / rings
50 / 4
Activity summary
IC50 unknown 1196.00000000 nM
1 activity record(s) imported
InChIKey
DBIKOCSNJBJFKC-ARZPJMKWSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2cc(Cl)ccc2o1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)[C@@H](C)CC
Aliases
BDBM680923 (preferred) US12012467, Example 155 (source_name) BDBM680923 (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:BDBM680923 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM680923 Open - 10.7270/Q2SQ94P1
PubChem CID142442406 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2cc(Cl)ccc2o1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)[C@@H](C)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033869/BDB033869.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033869/BDB033869.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033869/BDB033869.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033869/BDB033869.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033869/BDB033869.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM680923 IC50 1196 nM Low DOI: 10.7270/Q2SQ94P1 1