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BDBM50066766 (3R,6R,8aS)-5-Oxo-6-phenylmethanesulfonylamino-hexahydro-thiazolo[3,2-a]pyridine-3-carboxylic acid (3-guanidino-propyl)-amide; TFA::CHEMBL120842

SMILES: NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N12

InChI Key: InChIKey=SOIIHESTBYNJRH-PMPSAXMXSA-N

Data: 3 KI

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50066766   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prothrombin


(Homo sapiens (Human))
BDBM50066766
PNG
((3R,6R,8aS)-5-Oxo-6-phenylmethanesulfonylamino-hex...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C19H28N6O4S2/c20-19(21)23-10-4-9-22-17(26)15-11-30-16-8-7-14(18(27)25(15)16)24-31(28,29)12-13-5-2-1-3-6-13/h1-3,5-6,14-16,24H,4,7-12H2,(H,22,26)(H4,20,21,23)/t14-,15+,16+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
145n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human Thrombin.


J Med Chem 41: 3664-74 (1998)

More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50066766
PNG
((3R,6R,8aS)-5-Oxo-6-phenylmethanesulfonylamino-hex...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C19H28N6O4S2/c20-19(21)23-10-4-9-22-17(26)15-11-30-16-8-7-14(18(27)25(15)16)24-31(28,29)12-13-5-2-1-3-6-13/h1-3,5-6,14-16,24H,4,7-12H2,(H,22,26)(H4,20,21,23)/t14-,15+,16+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
5.10E+3n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human bovine pancreatic trypsin.


J Med Chem 41: 3664-74 (1998)

More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50066766
PNG
((3R,6R,8aS)-5-Oxo-6-phenylmethanesulfonylamino-hex...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C19H28N6O4S2/c20-19(21)23-10-4-9-22-17(26)15-11-30-16-8-7-14(18(27)25(15)16)24-31(28,29)12-13-5-2-1-3-6-13/h1-3,5-6,14-16,24H,4,7-12H2,(H,22,26)(H4,20,21,23)/t14-,15+,16+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
2.60E+4n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Invitro inhibition was measured against Human Coagulation factor X


J Med Chem 41: 3664-74 (1998)

More data for this
Ligand-Target Pair