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BDBM50339561

E3L053158
Internal ID: BDB053158
Activity data available Local docking-ready structure
Dock with P78352
Structure
/e3_file/ligand_db/generated/BDB053158/BDB053158.sdf
Basic Properties
Compound ID
E3L053158
Internal ID
BDB053158
Molecular formula
C35H42N4O8
Molecular weight
646.741000
Exact mass
646.300264
XLogP
2.5452
TPSA
194.1600
HBA / HBD
7 / 7
Rotatable bonds
16
Heavy atoms / rings
47 / 4
Activity summary
Ki unknown 16000.00000000 nM
2 activity record(s) imported
InChIKey
XMTPXACLDZCBPY-SSKZLDDGSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc2ccc3cccc4ccc1c2c34)[C@@H](C)O)C(=O)O
Aliases
BDBM50339561 (preferred) BDBM50339561 (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:BDBM50339561 medium
; target=Disks large homolog 4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339561 Open - 10.1021/jm1013924 PMID: 21322614
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)NCCc1ccc2ccc3cccc4ccc1c2c34)[C@@H](C)O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053158/BDB053158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053158/BDB053158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053158/BDB053158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053158/BDB053158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053158/BDB053158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50339561 Ki 16000 nM Low DOI: 10.1021/jm1013924
PMID: 21322614 		1
Disks large homolog 4
P78352
E3 ligase component 		BindingDB:BDBM50339561 Ki 51000 nM Low DOI: 10.1021/jm1013924
PMID: 21322614 		1