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BDBM50060019 3-[(R)-3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-2-(2,2,5,7,8-pentamethyl-chroman-6-sulfonylamino)-propyl]-benzamidine::CHEMBL107743

SMILES: Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)N[C@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O

InChI Key: InChIKey=ONUNOWVVELQNRN-XMMPIXPASA-N

Data: 10 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 10 hits for monomerid = 50060019   
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))
BDBM50060019
PNG
(3-[(R)-3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-...)
Show SMILES Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)N[C@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C29H41N5O6S2/c1-18-19(2)26(20(3)23-10-11-29(4,5)40-25(18)23)42(38,39)32-24(17-21-8-7-9-22(16-21)27(30)31)28(35)33-12-14-34(15-13-33)41(6,36)37/h7-9,16,24,32H,10-15,17H2,1-6H3,(H3,30,31)/t24-/m1/s1
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5.30n/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)
BDBM50060019
PNG
(3-[(R)-3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-...)
Show SMILES Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)N[C@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C29H41N5O6S2/c1-18-19(2)26(20(3)23-10-11-29(4,5)40-25(18)23)42(38,39)32-24(17-21-8-7-9-22(16-21)27(30)31)28(35)33-12-14-34(15-13-33)41(6,36)37/h7-9,16,24,32H,10-15,17H2,1-6H3,(H3,30,31)/t24-/m1/s1
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320n/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))
BDBM50060019
PNG
(3-[(R)-3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-...)
Show SMILES Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)N[C@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C29H41N5O6S2/c1-18-19(2)26(20(3)23-10-11-29(4,5)40-25(18)23)42(38,39)32-24(17-21-8-7-9-22(16-21)27(30)31)28(35)33-12-14-34(15-13-33)41(6,36)37/h7-9,16,24,32H,10-15,17H2,1-6H3,(H3,30,31)/t24-/m1/s1
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1.03E+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)
BDBM50060019
PNG
(3-[(R)-3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-...)
Show SMILES Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)N[C@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C29H41N5O6S2/c1-18-19(2)26(20(3)23-10-11-29(4,5)40-25(18)23)42(38,39)32-24(17-21-8-7-9-22(16-21)27(30)31)28(35)33-12-14-34(15-13-33)41(6,36)37/h7-9,16,24,32H,10-15,17H2,1-6H3,(H3,30,31)/t24-/m1/s1
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4.10E+4n/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
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50060019
PNG
(3-[(R)-3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-...)
Show SMILES Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)N[C@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C29H41N5O6S2/c1-18-19(2)26(20(3)23-10-11-29(4,5)40-25(18)23)42(38,39)32-24(17-21-8-7-9-22(16-21)27(30)31)28(35)33-12-14-34(15-13-33)41(6,36)37/h7-9,16,24,32H,10-15,17H2,1-6H3,(H3,30,31)/t24-/m1/s1
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5.80E+4n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against UK.


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
Plasma kallikrein


(Homo sapiens (Human))
BDBM50060019
PNG
(3-[(R)-3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-...)
Show SMILES Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)N[C@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C29H41N5O6S2/c1-18-19(2)26(20(3)23-10-11-29(4,5)40-25(18)23)42(38,39)32-24(17-21-8-7-9-22(16-21)27(30)31)28(35)33-12-14-34(15-13-33)41(6,36)37/h7-9,16,24,32H,10-15,17H2,1-6H3,(H3,30,31)/t24-/m1/s1
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9.70E+4n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against Kallikrein (PK)


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
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50060019
PNG
(3-[(R)-3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-...)
Show SMILES Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)N[C@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C29H41N5O6S2/c1-18-19(2)26(20(3)23-10-11-29(4,5)40-25(18)23)42(38,39)32-24(17-21-8-7-9-22(16-21)27(30)31)28(35)33-12-14-34(15-13-33)41(6,36)37/h7-9,16,24,32H,10-15,17H2,1-6H3,(H3,30,31)/t24-/m1/s1
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1.80E+5n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against Activated protein C


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
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50060019
PNG
(3-[(R)-3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-...)
Show SMILES Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)N[C@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C29H41N5O6S2/c1-18-19(2)26(20(3)23-10-11-29(4,5)40-25(18)23)42(38,39)32-24(17-21-8-7-9-22(16-21)27(30)31)28(35)33-12-14-34(15-13-33)41(6,36)37/h7-9,16,24,32H,10-15,17H2,1-6H3,(H3,30,31)/t24-/m1/s1
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4.70E+5n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against single-chain tissue-type plasminogen activator (sc-tissue plasminogen activator)


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
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50060019
PNG
(3-[(R)-3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-...)
Show SMILES Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)N[C@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C29H41N5O6S2/c1-18-19(2)26(20(3)23-10-11-29(4,5)40-25(18)23)42(38,39)32-24(17-21-8-7-9-22(16-21)27(30)31)28(35)33-12-14-34(15-13-33)41(6,36)37/h7-9,16,24,32H,10-15,17H2,1-6H3,(H3,30,31)/t24-/m1/s1
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>1.00E+6n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against glandular kallikrein (GK)


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
Factor XIIa


(Homo sapiens (Human))
BDBM50060019
PNG
(3-[(R)-3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-...)
Show SMILES Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)N[C@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C29H41N5O6S2/c1-18-19(2)26(20(3)23-10-11-29(4,5)40-25(18)23)42(38,39)32-24(17-21-8-7-9-22(16-21)27(30)31)28(35)33-12-14-34(15-13-33)41(6,36)37/h7-9,16,24,32H,10-15,17H2,1-6H3,(H3,30,31)/t24-/m1/s1
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>1.00E+6n/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 XII


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