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BDBM50060063 3-[3-(4-Methanesulfonyl-piperazin-1-yl)-2-(4-methoxy-2,3,6-trimethyl-benzenesulfonylamino)-3-oxo-propyl]-benzamidine::CHEMBL105439

SMILES: COc1cc(C)c(c(C)c1C)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O

InChI Key: InChIKey=KIRQVCXFBXDMRQ-UHFFFAOYSA-N

Data: 4 KI

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 4 hits for monomerid = 50060063   
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
Thrombin


(Bos taurus (Bovine))
BDBM50060063
PNG
(3-[3-(4-Methanesulfonyl-piperazin-1-yl)-2-(4-metho...)
Show SMILES COc1cc(C)c(c(C)c1C)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C25H35N5O6S2/c1-16-13-22(36-4)17(2)18(3)23(16)38(34,35)28-21(15-19-7-6-8-20(14-19)24(26)27)25(31)29-9-11-30(12-10-29)37(5,32)33/h6-8,13-14,21,28H,9-12,15H2,1-5H3,(H3,26,27)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
32n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair
Trypsin II


(Bos taurus)
BDBM50060063
PNG
(3-[3-(4-Methanesulfonyl-piperazin-1-yl)-2-(4-metho...)
Show SMILES COc1cc(C)c(c(C)c1C)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C25H35N5O6S2/c1-16-13-22(36-4)17(2)18(3)23(16)38(34,35)28-21(15-19-7-6-8-20(14-19)24(26)27)25(31)29-9-11-30(12-10-29)37(5,32)33/h6-8,13-14,21,28H,9-12,15H2,1-5H3,(H3,26,27)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.80E+3n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50060063
PNG
(3-[3-(4-Methanesulfonyl-piperazin-1-yl)-2-(4-metho...)
Show SMILES COc1cc(C)c(c(C)c1C)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C25H35N5O6S2/c1-16-13-22(36-4)17(2)18(3)23(16)38(34,35)28-21(15-19-7-6-8-20(14-19)24(26)27)25(31)29-9-11-30(12-10-29)37(5,32)33/h6-8,13-14,21,28H,9-12,15H2,1-5H3,(H3,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.80E+4n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against plasmin


J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair
Coagulation factor X


(Bos taurus)
BDBM50060063
PNG
(3-[3-(4-Methanesulfonyl-piperazin-1-yl)-2-(4-metho...)
Show SMILES COc1cc(C)c(c(C)c1C)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C25H35N5O6S2/c1-16-13-22(36-4)17(2)18(3)23(16)38(34,35)28-21(15-19-7-6-8-20(14-19)24(26)27)25(31)29-9-11-30(12-10-29)37(5,32)33/h6-8,13-14,21,28H,9-12,15H2,1-5H3,(H3,26,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.20E+5n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against coagulation factor X.


J Med Chem 40: 3091-9 (1997)


Article DOI: 10.1021/jm960668h
BindingDB Entry DOI: 10.7270/Q2Z60PRH
More data for this
Ligand-Target Pair