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BDBM50583792

E3L061458

Internal ID: BDB061458

Activity data available Local docking-ready structure

Dock with P00748

Structure

/e3_file/ligand_db/generated/BDB061458/BDB061458.sdf

Basic Properties

Compound ID

E3L061458

Internal ID

BDB061458

Molecular formula

C72H114N24O18S

Molecular weight

1635.921000

Exact mass

1634.846364

XLogP

-7.6315

TPSA

702.0800

HBA / HBD

22 / 26

Rotatable bonds

Heavy atoms / rings

115 / 4

Activity summary

IC50 unknown 97.00000000 nM
2 activity record(s) imported

InChIKey

MNCXDBZMFJGEHV-JPVKUASSSA-N

SMILES

CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Aliases

BDBM50583792 (preferred) Ac(1)-Tyr-Leu-Arg-Phe-Thr-Leu-Cys(1)-Arg-Arg-Ala-Pro-Asn-Ser-NH2 (source_name) BDBM50583792 (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:BDBM50583792	medium ; target=Coagulation factor XII

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50583792	Open	-	10.1021/acs.jmedchem.1c00651 PMID: 34044534
PubChem	CID166636448	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061458/BDB061458.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061458/BDB061458.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061458/BDB061458.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061458/BDB061458.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061458/BDB061458.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Coagulation factor XII P00748 E3 ligase component	BindingDB:BDBM50583792	IC50	97 nM	High	DOI: 10.1021/acs.jmedchem.1c00651 PMID: 34044534	1
Coagulation factor XII P00748 E3 ligase component	BindingDB:BDBM50583792	IC50	157 nM	Moderate	DOI: 10.1021/acs.jmedchem.1c00651 PMID: 34044534	1