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BDBM50136579

E3L046483
Internal ID: BDB046483
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB046483/BDB046483.sdf
Basic Properties
Compound ID
E3L046483
Internal ID
BDB046483
Molecular formula
C28H24ClN7O4
Molecular weight
557.998000
Exact mass
557.157830
XLogP
2.5628
TPSA
154.8900
HBA / HBD
7 / 4
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
Ki > 28000.00000000 nM
1 activity record(s) imported
InChIKey
JAUUPTJHJIUVMZ-QHCPKHFHSA-N
SMILES
O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc2[nH]c(=O)cc(O)c2c1
Aliases
BDBM50136579 (preferred) N-[(1s)-1-Benzyl-2-[2-[5-Chloro-2-(Tetrazol-1-Yl)phenyl]ethylamino]-2-Oxo-Ethyl]-4-Hydroxy-2-Oxo-1h-Quinoline-6-Carboxamide (source_name) BDBM50136579 (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:BDBM50136579 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50136579 Open - 10.1016/j.bmcl.2015.11.089 PMID: 26704266
PubChem CID59402011 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc2[nH]c(=O)cc(O)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046483/BDB046483.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046483/BDB046483.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046483/BDB046483.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046483/BDB046483.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046483/BDB046483.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50136579 Ki >28000 nM Low DOI: 10.1016/j.bmcl.2015.11.089
PMID: 26704266 		1