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propionyl-2Nal-2Thi-Lys-NHbenzhydryl

E3L050561
Internal ID: BDB050561
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB050561/BDB050561.sdf
Basic Properties
Compound ID
E3L050561
Internal ID
BDB050561
Molecular formula
C42H47N5O4S
Molecular weight
717.936000
Exact mass
717.334876
XLogP
5.5857
TPSA
142.4200
HBA / HBD
6 / 5
Rotatable bonds
18
Heavy atoms / rings
52 / 5
Activity summary
Ki unknown 174.00000000 nM
3 activity record(s) imported
InChIKey
QVRGNDMLHBTATG-FSEITFBQSA-N
SMILES
CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1
Aliases
BDBM50271348 (preferred) propionyl-2Nal-2Thi-Lys-NHbenzhydryl (source_name) BDBM50271348 (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:BDBM50271348 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50271348 Open - 10.1021/acs.jmedchem.7b01455; 10.7270/Q2SQ94P1 PMID: 29438612
PubChem CID145963241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050561/BDB050561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050561/BDB050561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050561/BDB050561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050561/BDB050561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050561/BDB050561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271348 IC50 967 nM Moderate DOI: 10.1021/acs.jmedchem.7b01455
PMID: 29438612 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271348 IC50 967 nM Moderate DOI: 10.7270/Q2SQ94P1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271348 Ki 174 nM Moderate DOI: 10.1021/acs.jmedchem.7b01455
PMID: 29438612 		1