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Milvexian

E3L012027
Internal ID: BDB012027
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB012027/BDB012027.sdf
Basic Properties
Compound ID
E3L012027
Internal ID
BDB012027
Molecular formula
C28H23Cl2F2N9O2
Molecular weight
626.455000
Exact mass
625.131983
XLogP
5.7993
TPSA
125.4100
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
43 / 6
Activity summary
Ki > 3000.00000000 nM
1 activity record(s) imported
InChIKey
FSWFYCYPTDLKON-CMJOXMDJSA-N
SMILES
C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
Aliases
BDBM247411 (preferred) Milvexian (source_name) BDBM247411 (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:BDBM247411 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM247411 Open - 10.1021/acs.jmedchem.1c00613 PMID: 34494428
PubChem CID118277544 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012027/BDB012027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012027/BDB012027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012027/BDB012027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012027/BDB012027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012027/BDB012027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM247411 Ki >3000 nM Low DOI: 10.1021/acs.jmedchem.1c00613
PMID: 34494428 		1