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BDBM50447848

E3L056624
Internal ID: BDB056624
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB056624/BDB056624.sdf
Basic Properties
Compound ID
E3L056624
Internal ID
BDB056624
Molecular formula
C20H31ClN4O3
Molecular weight
410.946000
Exact mass
410.208469
XLogP
0.9645
TPSA
98.9000
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 2
Activity summary
Ki unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
XCKMDTIMMRBONX-IRXDYDNUSA-N
SMILES
CN1CCN(C(=O)[C@H](O)C(C)(C)C)[C@H](C(=O)NCc2cc(Cl)ccc2CN)C1
Aliases
BDBM50447848 (preferred) (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-4-methylpiperazine-2-carboxamide (source_name) BDBM50447848 (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:BDBM50447848 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50447848 Open - 10.1016/j.bmcl.2014.01.002 PMID: 24461292
PubChem CID71748094 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)[C@H](O)C(C)(C)C)[C@H](C(=O)NCc2cc(Cl)ccc2CN)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056624/BDB056624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056624/BDB056624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056624/BDB056624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056624/BDB056624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056624/BDB056624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50447848 Ki 15000 nM Low DOI: 10.1016/j.bmcl.2014.01.002
PMID: 24461292 		1