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BDBM50431218

E3L055846

Internal ID: BDB055846

Activity data available Local docking-ready structure

Dock with P00748

Structure

/e3_file/ligand_db/generated/BDB055846/BDB055846.sdf

Basic Properties

Compound ID

E3L055846

Internal ID

BDB055846

Molecular formula

C61H96N20O16S3

Molecular weight

1461.764000

Exact mass

1460.647530

XLogP

-6.3112

TPSA

577.3600

HBA / HBD

22 / 21

Rotatable bonds

Heavy atoms / rings

100 / 4

Activity summary

Ki unknown 11200.00000000 nM
1 activity record(s) imported

InChIKey

ZDDQEDZFEFRPKZ-HDKAIKTRSA-N

SMILES

CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O

Aliases

BDBM50431218 (preferred) H-Gly-Cys-His-Gly-Arg-Pro-Cys-Pro-Leu-Gln-Tyr-Cys-Lys-OH (source_name) BDBM50431218 (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:BDBM50431218	medium ; target=Coagulation factor XII

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50431218	Open	-	10.1021/jm400236j PMID: 23586812
PubChem	CID71716372	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055846/BDB055846.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055846/BDB055846.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055846/BDB055846.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055846/BDB055846.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055846/BDB055846.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Coagulation factor XII P00748 E3 ligase component	BindingDB:BDBM50431218	Ki	11200 nM	Low	DOI: 10.1021/jm400236j PMID: 23586812	1