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PubMed code 16250649

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Plasminogen


(Homo sapiens (Human))
BDBM50292271
PNG
(CHEMBL265127 | Cyclohexanone derivative)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C68H74N12O14/c1-93-67(91)58(63(87)46(69)28-36-22-25-42(81)26-23-36)79-65(89)55(60(84)47(70)29-39-32-73-50-18-8-5-15-43(39)50)77-54(82)27-24-38-14-11-21-53(59(38)83)76-64(88)56(61(85)48(71)30-40-33-74-51-19-9-6-16-44(40)51)78-66(90)57(80-68(92)94-35-37-12-3-2-4-13-37)62(86)49(72)31-41-34-75-52-20-10-7-17-45(41)52/h2-10,12-13,15-20,22-23,25-26,32-34,38,46-49,53,55-58,73-75,81H,11,14,21,24,27-31,35,69-72H2,1H3,(H,76,88)(H,77,82)(H,78,90)(H,79,89)(H,80,92)/t38-,46+,47+,48+,49+,53-,55+,56+,57+,58+/m1/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory concentration against plasmin


J Med Chem 48: 6908-17 (2005)


Article DOI: 10.1021/jm050488k
BindingDB Entry DOI: 10.7270/Q24M959K
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50292276
PNG
(CHEMBL267585 | Cyclohexanone derivative)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@@H](N)CC(C)C
Show InChI InChI=1S/C65H76N12O13/c1-34(2)26-43(66)60(83)55(64(87)89-3)76-62(85)52(57(80)44(67)27-37-30-70-47-20-10-7-17-40(37)47)74-51(78)25-24-36-16-13-23-50(56(36)79)73-61(84)53(58(81)45(68)28-38-31-71-48-21-11-8-18-41(38)48)75-63(86)54(77-65(88)90-33-35-14-5-4-6-15-35)59(82)46(69)29-39-32-72-49-22-12-9-19-42(39)49/h4-12,14-15,17-22,30-32,34,36,43-46,50,52-55,70-72H,13,16,23-29,33,66-69H2,1-3H3,(H,73,84)(H,74,78)(H,75,86)(H,76,85)(H,77,88)/t36-,43+,44+,45+,46+,50-,52+,53+,54+,55+/m1/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory concentration against plasmin


J Med Chem 48: 6908-17 (2005)


Article DOI: 10.1021/jm050488k
BindingDB Entry DOI: 10.7270/Q24M959K
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50292272
PNG
(CHEMBL405963 | Cyclohexanone derivative)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@@H](N)Cc1ccccc1
Show InChI InChI=1S/C68H74N12O13/c1-92-67(90)58(63(86)46(69)29-37-15-4-2-5-16-37)79-65(88)55(60(83)47(70)30-40-33-73-50-23-11-8-20-43(40)50)77-54(81)28-27-39-19-14-26-53(59(39)82)76-64(87)56(61(84)48(71)31-41-34-74-51-24-12-9-21-44(41)51)78-66(89)57(80-68(91)93-36-38-17-6-3-7-18-38)62(85)49(72)32-42-35-75-52-25-13-10-22-45(42)52/h2-13,15-18,20-25,33-35,39,46-49,53,55-58,73-75H,14,19,26-32,36,69-72H2,1H3,(H,76,87)(H,77,81)(H,78,89)(H,79,88)(H,80,91)/t39-,46+,47+,48+,49+,53-,55+,56+,57+,58+/m1/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory concentration against plasmin


J Med Chem 48: 6908-17 (2005)


Article DOI: 10.1021/jm050488k
BindingDB Entry DOI: 10.7270/Q24M959K
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50292275
PNG
(CHEMBL269026 | Cyclohexanone derivative)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C70H75N13O13/c1-95-69(93)60(65(89)50(74)31-42-35-78-54-24-12-8-20-46(42)54)82-67(91)57(62(86)47(71)28-39-32-75-51-21-9-5-17-43(39)51)80-56(84)27-26-38-16-13-25-55(61(38)85)79-66(90)58(63(87)48(72)29-40-33-76-52-22-10-6-18-44(40)52)81-68(92)59(83-70(94)96-36-37-14-3-2-4-15-37)64(88)49(73)30-41-34-77-53-23-11-7-19-45(41)53/h2-12,14-15,17-24,32-35,38,47-50,55,57-60,75-78H,13,16,25-31,36,71-74H2,1H3,(H,79,90)(H,80,84)(H,81,92)(H,82,91)(H,83,94)/t38-,47+,48+,49+,50+,55-,57+,58+,59+,60+/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory concentration against plasmin


J Med Chem 48: 6908-17 (2005)


Article DOI: 10.1021/jm050488k
BindingDB Entry DOI: 10.7270/Q24M959K
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50292277
PNG
(CHEMBL269499 | Cyclohexanone derivative)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@H](C)N
Show InChI InChI=1S/C62H70N12O13/c1-32(63)53(76)52(61(84)86-2)73-59(82)49(55(78)41(64)25-35-28-67-44-19-9-6-16-38(35)44)71-48(75)24-23-34-15-12-22-47(54(34)77)70-58(81)50(56(79)42(65)26-36-29-68-45-20-10-7-17-39(36)45)72-60(83)51(74-62(85)87-31-33-13-4-3-5-14-33)57(80)43(66)27-37-30-69-46-21-11-8-18-40(37)46/h3-11,13-14,16-21,28-30,32,34,41-43,47,49-52,67-69H,12,15,22-27,31,63-66H2,1-2H3,(H,70,81)(H,71,75)(H,72,83)(H,73,82)(H,74,85)/t32?,34-,41+,42+,43+,47-,49+,50+,51+,52+/m1/s1
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n/an/a 6.60E+3n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory concentration against plasmin


J Med Chem 48: 6908-17 (2005)


Article DOI: 10.1021/jm050488k
BindingDB Entry DOI: 10.7270/Q24M959K
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50292273
PNG
(CHEMBL265019 | Cyclohexanone derivative)
Show SMILES CC[C@H](C)[C@H](N)C(=O)[C@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)OC
Show InChI InChI=1S/C65H76N12O13/c1-4-34(2)51(69)60(83)55(64(87)89-3)76-62(85)52(57(80)43(66)27-37-30-70-46-21-11-8-18-40(37)46)74-50(78)26-25-36-17-14-24-49(56(36)79)73-61(84)53(58(81)44(67)28-38-31-71-47-22-12-9-19-41(38)47)75-63(86)54(77-65(88)90-33-35-15-6-5-7-16-35)59(82)45(68)29-39-32-72-48-23-13-10-20-42(39)48/h5-13,15-16,18-23,30-32,34,36,43-45,49,51-55,70-72H,4,14,17,24-29,33,66-69H2,1-3H3,(H,73,84)(H,74,78)(H,75,86)(H,76,85)(H,77,88)/t34-,36+,43-,44-,45-,49+,51-,52-,53-,54-,55-/m0/s1
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n/an/a 1.35E+4n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory concentration against plasmin


J Med Chem 48: 6908-17 (2005)


Article DOI: 10.1021/jm050488k
BindingDB Entry DOI: 10.7270/Q24M959K
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50292274
PNG
(CHEMBL266672 | Cyclohexanone derivative)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@@H](N)C(C)C
Show InChI InChI=1S/C64H74N12O13/c1-33(2)50(68)59(82)54(63(86)88-3)75-61(84)51(56(79)42(65)26-36-29-69-45-20-10-7-17-39(36)45)73-49(77)25-24-35-16-13-23-48(55(35)78)72-60(83)52(57(80)43(66)27-37-30-70-46-21-11-8-18-40(37)46)74-62(85)53(76-64(87)89-32-34-14-5-4-6-15-34)58(81)44(67)28-38-31-71-47-22-12-9-19-41(38)47/h4-12,14-15,17-22,29-31,33,35,42-44,48,50-54,69-71H,13,16,23-28,32,65-68H2,1-3H3,(H,72,83)(H,73,77)(H,74,85)(H,75,84)(H,76,87)/t35-,42+,43+,44+,48-,50+,51+,52+,53+,54+/m1/s1
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n/an/a 1.41E+4n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory concentration against plasmin


J Med Chem 48: 6908-17 (2005)


Article DOI: 10.1021/jm050488k
BindingDB Entry DOI: 10.7270/Q24M959K
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50292271
PNG
(CHEMBL265127 | Cyclohexanone derivative)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C68H74N12O14/c1-93-67(91)58(63(87)46(69)28-36-22-25-42(81)26-23-36)79-65(89)55(60(84)47(70)29-39-32-73-50-18-8-5-15-43(39)50)77-54(82)27-24-38-14-11-21-53(59(38)83)76-64(88)56(61(85)48(71)30-40-33-74-51-19-9-6-16-44(40)51)78-66(90)57(80-68(92)94-35-37-12-3-2-4-13-37)62(86)49(72)31-41-34-75-52-20-10-7-17-45(41)52/h2-10,12-13,15-20,22-23,25-26,32-34,38,46-49,53,55-58,73-75,81H,11,14,21,24,27-31,35,69-72H2,1H3,(H,76,88)(H,77,82)(H,78,90)(H,79,89)(H,80,92)/t38-,46+,47+,48+,49+,53-,55+,56+,57+,58+/m1/s1
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n/an/a>4.00E+5n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory concentration against trypsin


J Med Chem 48: 6908-17 (2005)


Article DOI: 10.1021/jm050488k
BindingDB Entry DOI: 10.7270/Q24M959K
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50292271
PNG
(CHEMBL265127 | Cyclohexanone derivative)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C68H74N12O14/c1-93-67(91)58(63(87)46(69)28-36-22-25-42(81)26-23-36)79-65(89)55(60(84)47(70)29-39-32-73-50-18-8-5-15-43(39)50)77-54(82)27-24-38-14-11-21-53(59(38)83)76-64(88)56(61(85)48(71)30-40-33-74-51-19-9-6-16-44(40)51)78-66(90)57(80-68(92)94-35-37-12-3-2-4-13-37)62(86)49(72)31-41-34-75-52-20-10-7-17-45(41)52/h2-10,12-13,15-20,22-23,25-26,32-34,38,46-49,53,55-58,73-75,81H,11,14,21,24,27-31,35,69-72H2,1H3,(H,76,88)(H,77,82)(H,78,90)(H,79,89)(H,80,92)/t38-,46+,47+,48+,49+,53-,55+,56+,57+,58+/m1/s1
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n/an/a>4.00E+5n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory concentration against kallikrein


J Med Chem 48: 6908-17 (2005)


Article DOI: 10.1021/jm050488k
BindingDB Entry DOI: 10.7270/Q24M959K
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292271
PNG
(CHEMBL265127 | Cyclohexanone derivative)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C68H74N12O14/c1-93-67(91)58(63(87)46(69)28-36-22-25-42(81)26-23-36)79-65(89)55(60(84)47(70)29-39-32-73-50-18-8-5-15-43(39)50)77-54(82)27-24-38-14-11-21-53(59(38)83)76-64(88)56(61(85)48(71)30-40-33-74-51-19-9-6-16-44(40)51)78-66(90)57(80-68(92)94-35-37-12-3-2-4-13-37)62(86)49(72)31-41-34-75-52-20-10-7-17-45(41)52/h2-10,12-13,15-20,22-23,25-26,32-34,38,46-49,53,55-58,73-75,81H,11,14,21,24,27-31,35,69-72H2,1H3,(H,76,88)(H,77,82)(H,78,90)(H,79,89)(H,80,92)/t38-,46+,47+,48+,49+,53-,55+,56+,57+,58+/m1/s1
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n/an/a>4.00E+5n/an/an/an/an/an/a



Brown University

Curated by ChEMBL


Assay Description
Inhibitory concentration against thrombin


J Med Chem 48: 6908-17 (2005)


Article DOI: 10.1021/jm050488k
BindingDB Entry DOI: 10.7270/Q24M959K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%