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H-Cys(1)-Tyr-Ile-Gln-Asn-Cys(1)-Pro-Leu-Phe-OGly-OH

E3L055143

Internal ID: BDB055143

Activity data available Local docking-ready structure

Dock with P19021

Structure

/e3_file/ligand_db/generated/BDB055143/BDB055143.sdf

Basic Properties

Compound ID

E3L055143

Internal ID

BDB055143

Molecular formula

C52H73N11O15S2

Molecular weight

1156.352000

Exact mass

1155.472903

XLogP

-1.8548

TPSA

420.0400

HBA / HBD

17 / 12

Rotatable bonds

Heavy atoms / rings

80 / 4

Activity summary

IC50 unknown 2000.00000000 nM
2 activity record(s) imported

InChIKey

QRVJKPSXBPQXRE-ZDGWERHOSA-N

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

Aliases

BDBM50401749 (preferred) H-Cys(1)-Tyr-Ile-Gln-Asn-Cys(1)-Pro-Leu-Phe-OGly-OH (source_name) BDBM50401749 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P19021	PAM Peptidyl-glycine alpha-amidating monooxygenase	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50401749	medium ; target=Peptidyl-glycine alpha-amidating monooxygenase

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50401749	Open	-	10.1016/j.bmcl.2012.10.004 PMID: 23084901
PubChem	CID71452492	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055143/BDB055143.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055143/BDB055143.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055143/BDB055143.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055143/BDB055143.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055143/BDB055143.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peptidyl-glycine alpha-amidating monooxygenase P19021 E3 ligase component	BindingDB:BDBM50401749	IC50	23000 nM	Low	DOI: 10.1016/j.bmcl.2012.10.004 PMID: 23084901	1
Peptidyl-glycine alpha-amidating monooxygenase P19021 E3 ligase component	BindingDB:BDBM50401749	IC50	2000 nM	Low	DOI: 10.1016/j.bmcl.2012.10.004 PMID: 23084901	1