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isobutyryl-2Nal-Ile-Lys-Leu-NH2

E3L050550
Internal ID: BDB050550
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB050550/BDB050550.sdf
Basic Properties
Compound ID
E3L050550
Internal ID
BDB050550
Molecular formula
C35H54N6O5
Molecular weight
638.854000
Exact mass
638.415569
XLogP
2.6840
TPSA
185.5100
HBA / HBD
6 / 6
Rotatable bonds
19
Heavy atoms / rings
46 / 2
Activity summary
Ki unknown 3500.00000000 nM
2 activity record(s) imported
InChIKey
ZOXBZTXFUGLPQM-LTUSVDMXSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
Aliases
BDBM50271330 (preferred) isobutyryl-2Nal-Ile-Lys-Leu-NH2 (source_name) BDBM50271330 (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:BDBM50271330 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50271330 Open - 10.1021/acs.jmedchem.7b01455 PMID: 29438612
PubChem CID145962896 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050550/BDB050550.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050550/BDB050550.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050550/BDB050550.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050550/BDB050550.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050550/BDB050550.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271330 IC50 16500 nM Low DOI: 10.1021/acs.jmedchem.7b01455
PMID: 29438612 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271330 Ki 3500 nM Low DOI: 10.1021/acs.jmedchem.7b01455
PMID: 29438612 		1