< Back to small molecule database

naphth-2-ylethyl-Ala-Thr-Ala-Val-OH

E3L053146
Internal ID: BDB053146
Activity data available Local docking-ready structure
Dock with P78352
Structure
/e3_file/ligand_db/generated/BDB053146/BDB053146.sdf
Basic Properties
Compound ID
E3L053146
Internal ID
BDB053146
Molecular formula
C27H38N4O6
Molecular weight
514.623000
Exact mass
514.279135
XLogP
0.9561
TPSA
156.8600
HBA / HBD
6 / 6
Rotatable bonds
13
Heavy atoms / rings
37 / 2
Activity summary
Ki unknown 56000.00000000 nM
2 activity record(s) imported
InChIKey
QRCFCQUGTHASOJ-NGAGVGIASA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)O
Aliases
BDBM50339549 (preferred) naphth-2-ylethyl-Ala-Thr-Ala-Val-OH (source_name) BDBM50339549 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P78352 DLG4;PSD95
Disks large homolog 4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50339549 medium
; target=Disks large homolog 4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339549 Open - 10.1021/jm1013924 PMID: 21322614
PubChem CID51349988 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053146/BDB053146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053146/BDB053146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053146/BDB053146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053146/BDB053146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053146/BDB053146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50339549 Ki 280000 nM Low DOI: 10.1021/jm1013924
PMID: 21322614 		1
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50339549 Ki 56000 nM Low DOI: 10.1021/jm1013924
PMID: 21322614 		1