E3Docker 2.0

< Back to small molecule database

BDBM50124947

E3L046185

Internal ID: BDB046185

Activity data available Local docking-ready structure

Dock with P00748

Structure

/e3_file/ligand_db/generated/BDB046185/BDB046185.sdf

Basic Properties

Compound ID

E3L046185

Internal ID

BDB046185

Molecular formula

C67H104N18O18S2

Molecular weight

1513.811000

Exact mass

1512.721740

XLogP

-5.0928

TPSA

546.7100

HBA / HBD

21 / 18

Rotatable bonds

Heavy atoms / rings

105 / 6

Activity summary

Ki unknown 130000.00000000 nM
1 activity record(s) imported

InChIKey

QQBRBPSSMDPLLA-GECFALDLSA-N

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Aliases

BDBM50124947 (preferred) cyclo[Arg-Cys(1)-Thr-Lys-Ser-Ile-Pro-Pro-Ile-Cys(1)-Phe-Pro-Asp-Gly] (source_name) BDBM50124947 (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:BDBM50124947	medium ; target=Coagulation factor XII

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50124947	Open	-	10.1021/acs.jmedchem.8b01139 PMID: 30520638
PubChem	CID24776379	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046185/BDB046185.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046185/BDB046185.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046185/BDB046185.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046185/BDB046185.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046185/BDB046185.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Coagulation factor XII P00748 E3 ligase component	BindingDB:BDBM50124947	Ki	130000 nM	Low	DOI: 10.1021/acs.jmedchem.8b01139 PMID: 30520638	1