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Ac-Gln-Arg-Phe-Arg-al

E3L059699
Internal ID: BDB059699
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB059699/BDB059699.sdf
Basic Properties
Compound ID
E3L059699
Internal ID
BDB059699
Molecular formula
C28H45N11O6
Molecular weight
631.739000
Exact mass
631.355428
XLogP
-2.8209
TPSA
300.3600
HBA / HBD
8 / 11
Rotatable bonds
21
Heavy atoms / rings
45 / 1
Activity summary
Ki unknown 180.00000000 nM
1 activity record(s) imported
InChIKey
UKMUINAUAULENG-CMOCDZPBSA-N
SMILES
CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCNC(=N)N
Aliases
BDBM50533538 (preferred) Ac-Gln-Arg-Phe-Arg-al (source_name) BDBM50533538 (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:BDBM50533538 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50533538 Open - 10.1021/acs.jmedchem.6b00557 PMID: 27434175
PubChem CID155554002 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCNC(=N)N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059699/BDB059699.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059699/BDB059699.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059699/BDB059699.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059699/BDB059699.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059699/BDB059699.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50533538 Ki 180 nM Moderate DOI: 10.1021/acs.jmedchem.6b00557
PMID: 27434175 		1