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BDBM50431226

E3L055854

Internal ID: BDB055854

Activity data available Local docking-ready structure

Dock with P00748

Structure

/e3_file/ligand_db/generated/BDB055854/BDB055854.sdf

Basic Properties

Compound ID

E3L055854

Internal ID

BDB055854

Molecular formula

C74H106N20O15S3

Molecular weight

1611.988000

Exact mass

1610.730866

XLogP

-2.4063

TPSA

568.8200

HBA / HBD

20 / 22

Rotatable bonds

Heavy atoms / rings

112 / 6

Activity summary

Ki > 75000.00000000 nM
1 activity record(s) imported

InChIKey

UQJJFGSTWVWOKQ-RNSVJONMSA-N

SMILES

CC(C)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O)C(C)C

Aliases

BDBM50431226 (preferred) H-Val-Cys-Val-Gln-Lys-Phe-Cys-Trp-Arg-Gly-Trp-Cys-Pro-OH (source_name) BDBM50431226 (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:BDBM50431226	medium ; target=Coagulation factor XII

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50431226	Open	-	10.1021/jm400236j PMID: 23586812
PubChem	CID71718817	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(C)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055854/BDB055854.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055854/BDB055854.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055854/BDB055854.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055854/BDB055854.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055854/BDB055854.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Coagulation factor XII P00748 E3 ligase component	BindingDB:BDBM50431226	Ki	>75000 nM	Low	DOI: 10.1021/jm400236j PMID: 23586812	1