< Back to small molecule database

BDBM50339551

E3L053148
Internal ID: BDB053148
Activity data available Local docking-ready structure
Dock with P78352
Structure
/e3_file/ligand_db/generated/BDB053148/BDB053148.sdf
Basic Properties
Compound ID
E3L053148
Internal ID
BDB053148
Molecular formula
C28H46N4O8
Molecular weight
566.696000
Exact mass
566.331564
XLogP
0.6215
TPSA
194.1600
HBA / HBD
7 / 7
Rotatable bonds
15
Heavy atoms / rings
40 / 4
Activity summary
Ki unknown 2100.00000000 nM
2 activity record(s) imported
InChIKey
NRUQVLGGFUPVOF-SPEQUKJNSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCC12CC3CC(CC(C3)C1)C2)[C@@H](C)O)C(=O)O
Aliases
BDBM50339551 (preferred) (S)-2-[(S)-2-((2S,3R)-2-{(S)-2-[(Adamantan-1-ylmethyl)-amino]-4-carboxy-butyrylamino}-3-hydroxy-butyrylamino)-propionylamino]-3-methyl-butyric acid (source_name) BDBM50339551 (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:BDBM50339551 medium
; target=Disks large homolog 4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339551 Open - 10.1021/jm1013924 PMID: 21322614
PubChem CID53324180 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](CCC(=O)O)NCC12CC3CC(CC(C3)C1)C2)[C@@H](C)O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053148/BDB053148.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053148/BDB053148.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053148/BDB053148.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053148/BDB053148.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053148/BDB053148.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50339551 Ki 6700 nM Low DOI: 10.1021/jm1013924
PMID: 21322614 		1
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50339551 Ki 2100 nM Low DOI: 10.1021/jm1013924
PMID: 21322614 		1