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BDBM50583811

E3L061477

Internal ID: BDB061477

Activity data available Local docking-ready structure

Dock with P00748

Structure

/e3_file/ligand_db/generated/BDB061477/BDB061477.sdf

Basic Properties

Compound ID

E3L061477

Internal ID

BDB061477

Molecular formula

C67H105N23O17S

Molecular weight

1536.788000

Exact mass

1535.777950

XLogP

-6.5557

TPSA

661.9800

HBA / HBD

21 / 24

Rotatable bonds

Heavy atoms / rings

108 / 4

Activity summary

IC50 unknown 560.00000000 nM
1 activity record(s) imported

InChIKey

OBHMYZDTPLHHGN-SARDKLJWSA-N

SMILES

COc1ccc(C[C@@H]2NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC2=O)cc1

Aliases

BDBM50583811 (preferred) Ac(1)-Tyr-Leu-Arg-Tyr(Me)-Arg-Pro-Lys-Asp-Arg-Gly-Gly-Cys(1)-NH2 (source_name) BDBM50583811 (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:BDBM50583811	medium ; target=Coagulation factor XII

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50583811	Open	-	10.1021/acs.jmedchem.1c00651 PMID: 34044534
PubChem	CID166630260	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	COc1ccc(C[C@@H]2NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC2=O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061477/BDB061477.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061477/BDB061477.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061477/BDB061477.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061477/BDB061477.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061477/BDB061477.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Coagulation factor XII P00748 E3 ligase component	BindingDB:BDBM50583811	IC50	560 nM	Moderate	DOI: 10.1021/acs.jmedchem.1c00651 PMID: 34044534	1