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Ac(1)-D-Tyr-D-Leu-D-Arg-Phe-Thr-Leu-Cys(1)-NH2

E3L061542

Internal ID: BDB061542

Activity data available Local docking-ready structure

Dock with P00748

Structure

/e3_file/ligand_db/generated/BDB061542/BDB061542.sdf

Basic Properties

Compound ID

E3L061542

Internal ID

BDB061542

Molecular formula

C45H67N11O10S

Molecular weight

954.165000

Exact mass

953.479308

XLogP

-1.4606

TPSA

349.1500

HBA / HBD

12 / 13

Rotatable bonds

Heavy atoms / rings

67 / 3

Activity summary

IC50 unknown 3800.00000000 nM
1 activity record(s) imported

InChIKey

KYBRJYBMHDPXEW-FRIDQADUSA-N

SMILES

CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC1=O

Aliases

BDBM50583876 (preferred) Ac(1)-D-Tyr-D-Leu-D-Arg-Phe-Thr-Leu-Cys(1)-NH2 (source_name) BDBM50583876 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P00748	F12 Coagulation factor XII	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50583876	medium ; target=Coagulation factor XII

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50583876	Open	-	10.1021/acs.jmedchem.1c00651 PMID: 34044534
PubChem	CID166628037	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061542/BDB061542.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061542/BDB061542.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061542/BDB061542.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061542/BDB061542.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061542/BDB061542.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Coagulation factor XII P00748 E3 ligase component	BindingDB:BDBM50583876	IC50	3800 nM	Low	DOI: 10.1021/acs.jmedchem.1c00651 PMID: 34044534	1