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BDBM50093163 CHEMBL306258::Derivative of piperazine-1-carboxylic acid 5-(piperazine-1-carbonyloxy)-cyclooctyl ester

SMILES: [#7]\[#6](-[#7])=[#7]/c1ccc(-[#6]-[#7]-[#6](=O)-[#7]-2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6](=O)-[#8]-[#6@@H]-2-[#6]-[#6]-[#6]-[#6@@H](-[#6]-[#6]-[#6]-2)-[#8]-[#6](=O)-[#7]-2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6](=O)-[#6]-[#6]-[#16]-c2ccncc2)cc1

InChI Key: InChIKey=NSURZCVWTFRYAP-ISILISOKSA-N

Data: 4 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50093163   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tryptase


(Homo sapiens (Human))
BDBM50093163
PNG
(CHEMBL306258 | Derivative of piperazine-1-carboxyl...)
Show SMILES NC(N)=Nc1ccc(CNC(=O)N2CCN(CC2)C(=O)O[C@@H]2CCC[C@@H](CCC2)OC(=O)N2CCN(CC2)C(=O)CCSc2ccncc2)cc1
Show InChI InChI=1S/C35H49N9O6S/c36-32(37)40-27-9-7-26(8-10-27)25-39-33(46)42-18-22-44(23-19-42)35(48)50-29-5-1-3-28(4-2-6-29)49-34(47)43-20-16-41(17-21-43)31(45)13-24-51-30-11-14-38-15-12-30/h7-12,14-15,28-29H,1-6,13,16-25H2,(H,39,46)(H4,36,37,40)/t28-,29+
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80n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Evaluated for its inhibitory potency against tryptase


Bioorg Med Chem Lett 10: 2361-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00485-6
BindingDB Entry DOI: 10.7270/Q2HX1BWR
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50093163
PNG
(CHEMBL306258 | Derivative of piperazine-1-carboxyl...)
Show SMILES NC(N)=Nc1ccc(CNC(=O)N2CCN(CC2)C(=O)O[C@@H]2CCC[C@@H](CCC2)OC(=O)N2CCN(CC2)C(=O)CCSc2ccncc2)cc1
Show InChI InChI=1S/C35H49N9O6S/c36-32(37)40-27-9-7-26(8-10-27)25-39-33(46)42-18-22-44(23-19-42)35(48)50-29-5-1-3-28(4-2-6-29)49-34(47)43-20-16-41(17-21-43)31(45)13-24-51-30-11-14-38-15-12-30/h7-12,14-15,28-29H,1-6,13,16-25H2,(H,39,46)(H4,36,37,40)/t28-,29+
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1.56E+5n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory potency against trypsin


Bioorg Med Chem Lett 10: 2361-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00485-6
BindingDB Entry DOI: 10.7270/Q2HX1BWR
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50093163
PNG
(CHEMBL306258 | Derivative of piperazine-1-carboxyl...)
Show SMILES NC(N)=Nc1ccc(CNC(=O)N2CCN(CC2)C(=O)O[C@@H]2CCC[C@@H](CCC2)OC(=O)N2CCN(CC2)C(=O)CCSc2ccncc2)cc1
Show InChI InChI=1S/C35H49N9O6S/c36-32(37)40-27-9-7-26(8-10-27)25-39-33(46)42-18-22-44(23-19-42)35(48)50-29-5-1-3-28(4-2-6-29)49-34(47)43-20-16-41(17-21-43)31(45)13-24-51-30-11-14-38-15-12-30/h7-12,14-15,28-29H,1-6,13,16-25H2,(H,39,46)(H4,36,37,40)/t28-,29+
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7.41E+5n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory potency against thrombin


Bioorg Med Chem Lett 10: 2361-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00485-6
BindingDB Entry DOI: 10.7270/Q2HX1BWR
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50093163
PNG
(CHEMBL306258 | Derivative of piperazine-1-carboxyl...)
Show SMILES NC(N)=Nc1ccc(CNC(=O)N2CCN(CC2)C(=O)O[C@@H]2CCC[C@@H](CCC2)OC(=O)N2CCN(CC2)C(=O)CCSc2ccncc2)cc1
Show InChI InChI=1S/C35H49N9O6S/c36-32(37)40-27-9-7-26(8-10-27)25-39-33(46)42-18-22-44(23-19-42)35(48)50-29-5-1-3-28(4-2-6-29)49-34(47)43-20-16-41(17-21-43)31(45)13-24-51-30-11-14-38-15-12-30/h7-12,14-15,28-29H,1-6,13,16-25H2,(H,39,46)(H4,36,37,40)/t28-,29+
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>1.00E+6n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory potency against plasmin


Bioorg Med Chem Lett 10: 2361-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00485-6
BindingDB Entry DOI: 10.7270/Q2HX1BWR
More data for this
Ligand-Target Pair