< Back to small molecule database

FXIa-IN-6

E3L059983
Internal ID: BDB059983
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB059983/BDB059983.sdf
Basic Properties
Compound ID
E3L059983
Internal ID
BDB059983
Molecular formula
C31H29ClF2N4O4
Molecular weight
595.046000
Exact mass
594.184540
XLogP
6.9740
TPSA
100.6300
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
42 / 5
Activity summary
Ki unknown 1300.00000000 nM
1 activity record(s) imported
InChIKey
AXXYATYQRMPQSN-QUGAMOGWSA-N
SMILES
COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
Aliases
BDBM50541586 (preferred) FXIa-IN-6 (source_name) BDBM50541586 (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:BDBM50541586 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50541586 Open - 10.1021/acs.jmedchem.0c00464 PMID: 32456431
PubChem CID72792438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059983/BDB059983.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059983/BDB059983.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059983/BDB059983.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059983/BDB059983.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059983/BDB059983.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50541586 Ki 1300 nM Low DOI: 10.1021/acs.jmedchem.0c00464
PMID: 32456431 		1