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BDBM50642790

E3L064938

Internal ID: BDB064938

Activity data available Local docking-ready structure

Dock with P35869

Structure

/e3_file/ligand_db/generated/BDB064938/BDB064938.sdf

Basic Properties

Compound ID

E3L064938

Internal ID

BDB064938

Molecular formula

C84H139N17O20

Molecular weight

1707.135000

Exact mass

1706.038230

XLogP

0.7861

TPSA

614.5100

HBA / HBD

21 / 21

Rotatable bonds

Heavy atoms / rings

121 / 2

Activity summary

IC50 unknown 100000.00000000 nM
1 activity record(s) imported

InChIKey

ROYRTUCMFUGCNJ-HALPZTMQSA-N

SMILES

CCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)NCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CO)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)CC)[C@H](C)CC)C(C)C(=O)O

Aliases

BDBM50642790 (preferred) palmitoyl-D-Asp(3-Me)-Gly-D-Lys-D-Ser-D-Lys-Gly-D-Ile-D-Ala-D-Tyr-Ile-D-Glu-D-Phe-D-Lys-NH2 (source_name) BDBM50642790 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P35869	AHR;BHLHE76 Aryl hydrocarbon receptor	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50642790	medium ; target=Aryl hydrocarbon receptor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50642790	Open	-	10.7270/Q2CV4PCC PMID: 38207096
PubChem	CID177382120	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)NCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CO)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)CC)[C@H](C)CC)C(C)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064938/BDB064938.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064938/BDB064938.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064938/BDB064938.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064938/BDB064938.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064938/BDB064938.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aryl hydrocarbon receptor P35869 E3 ligase component	BindingDB:BDBM50642790	IC50	100000 nM	Low	DOI: 10.7270/Q2CV4PCC PMID: 38207096	1