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Bms-962212

E3L016426
Internal ID: BDB016426
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB016426/BDB016426.sdf
Basic Properties
Compound ID
E3L016426
Internal ID
BDB016426
Molecular formula
C32H28ClFN8O5
Molecular weight
659.078000
Exact mass
658.185522
XLogP
3.2093
TPSA
153.8600
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
47 / 6
Activity summary
Ki > 3000.00000000 nM
1 activity record(s) imported
InChIKey
WYFCZWSWFGJODV-MIANJLSGSA-N
SMILES
CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1
Aliases
BDBM349975 (preferred) Bms-962212 (source_name) BDBM349975 (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:BDBM349975 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349975 Open - 10.1021/acs.jmedchem.7b01171 PMID: 29077405
PubChem CID71548883 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016426/BDB016426.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016426/BDB016426.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016426/BDB016426.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016426/BDB016426.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016426/BDB016426.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM349975 Ki >3000 nM Low DOI: 10.1021/acs.jmedchem.7b01171
PMID: 29077405 		1