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BDBM50583870

E3L061536

Internal ID: BDB061536

Activity data available Local docking-ready structure

Dock with P00748

Structure

/e3_file/ligand_db/generated/BDB061536/BDB061536.sdf

Basic Properties

Compound ID

E3L061536

Internal ID

BDB061536

Molecular formula

C59H95N19O16S

Molecular weight

1358.593000

Exact mass

1357.692489

XLogP

-6.6013

TPSA

577.8300

HBA / HBD

19 / 19

Rotatable bonds

Heavy atoms / rings

95 / 3

Activity summary

IC50 unknown 450.00000000 nM
1 activity record(s) imported

InChIKey

GSCHTBGIWQJRQO-KXPJEIABSA-N

SMILES

CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Aliases

BDBM50583870 (preferred) Ac(1)-Tyr-Leu-Arg-Leu-Lys-Pro-Ala-Asn-Gln-Gly-Gly-Cys(1)-NH2 (source_name) BDBM50583870 (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:BDBM50583870	medium ; target=Coagulation factor XII

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50583870	Open	-	10.1021/acs.jmedchem.1c00651 PMID: 34044534
PubChem	CID166626988	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(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061536/BDB061536.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061536/BDB061536.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061536/BDB061536.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061536/BDB061536.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061536/BDB061536.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Coagulation factor XII P00748 E3 ligase component	BindingDB:BDBM50583870	IC50	450 nM	Moderate	DOI: 10.1021/acs.jmedchem.1c00651 PMID: 34044534	1