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Compile Data Set for Download or QSAR

Found 493 hits with Last Name = 'stubbs' and Initial = 'm'   
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
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50117111
PNG
(CHEMBL334013 | N-(aminosulfonyl)-2,3,4,5,6-pentafl...)
Show SMILES NS(=O)(=O)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C6H3F5N2O4S2/c7-1-2(8)4(10)6(5(11)3(1)9)18(14,15)13-19(12,16)17/h13H,(H2,12,16,17)
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3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human Carbonic anhydrase I (hCA I)


J Med Chem 45: 3583-7 (2002)


Article DOI: 10.1021/jm011131t
BindingDB Entry DOI: 10.7270/Q21N81V4
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | [(1R,2S,6S,9R)-4,...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
Show InChI InChI=1/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/s2
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5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human Carbonic anhydrase II (hCA II)


J Med Chem 45: 3583-7 (2002)


Article DOI: 10.1021/jm011131t
BindingDB Entry DOI: 10.7270/Q21N81V4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50117114
PNG
(CHEMBL331072 | {[(4-fluorophenyl)sulfonyl]amino}ca...)
Show SMILES NS(=O)(=O)NC(=O)NS(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C7H8FN3O5S2/c8-5-1-3-6(4-2-5)17(13,14)10-7(12)11-18(9,15)16/h1-4H,(H2,9,15,16)(H2,10,11,12)
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6n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human Carbonic anhydrase I (hCA I)


J Med Chem 45: 3583-7 (2002)


Article DOI: 10.1021/jm011131t
BindingDB Entry DOI: 10.7270/Q21N81V4
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50117115
PNG
(3-{[(aminosulfonyl)amino]sulfonyl}benzoic acid | C...)
Show SMILES NS(=O)(=O)NS(=O)(=O)c1cccc(c1)C(O)=O
Show InChI InChI=1S/C7H8N2O6S2/c8-17(14,15)9-16(12,13)6-3-1-2-5(4-6)7(10)11/h1-4,9H,(H,10,11)(H2,8,14,15)
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6n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human Carbonic anhydrase I (hCA I)


J Med Chem 45: 3583-7 (2002)


Article DOI: 10.1021/jm011131t
BindingDB Entry DOI: 10.7270/Q21N81V4
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50072840
PNG
(CHEMBL346607 | N-[1-(4-Diaminomethyl-benzyl)-2-oxo...)
Show SMILES NC(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1/C27H33N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,26,30H,1,4-5,14-16,18,28-29H2,(H,31,33)
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6n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50060033
PNG
(3-[3-(4-Methyl-piperidin-1-yl)-2-(naphthalene-2-su...)
Show SMILES CC1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C26H30N4O3S/c1-18-11-13-30(14-12-18)26(31)24(16-19-5-4-8-22(15-19)25(27)28)29-34(32,33)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17-18,24,29H,11-14,16H2,1H3,(H3,27,28)
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6.20n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50041224
PNG
((R)-3-(7-Carbamimidoyl-naphthalen-2-yl)-2-{4-[(S)-...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24+/m0/s1
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7n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Coagulation factor X


J Med Chem 41: 4240-50 (1998)


Article DOI: 10.1021/jm980227t
BindingDB Entry DOI: 10.7270/Q27D2T86
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50072851
PNG
(1-[3-(3-Carbamimidoyl-phenyl)-2-(naphthalene-2-sul...)
Show SMILES CCOC(=O)C1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C28H32N4O5S/c1-2-37-28(34)21-12-14-32(15-13-21)27(33)25(17-19-6-5-9-23(16-19)26(29)30)31-38(35,36)24-11-10-20-7-3-4-8-22(20)18-24/h3-11,16,18,21,25,31H,2,12-15,17H2,1H3,(H3,29,30)
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8.40n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine trypsin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50117115
PNG
(3-{[(aminosulfonyl)amino]sulfonyl}benzoic acid | C...)
Show SMILES NS(=O)(=O)NS(=O)(=O)c1cccc(c1)C(O)=O
Show InChI InChI=1S/C7H8N2O6S2/c8-17(14,15)9-16(12,13)6-3-1-2-5(4-6)7(10)11/h1-4,9H,(H,10,11)(H2,8,14,15)
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10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human Carbonic anhydrase II (hCA II)


J Med Chem 45: 3583-7 (2002)


Article DOI: 10.1021/jm011131t
BindingDB Entry DOI: 10.7270/Q21N81V4
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50117111
PNG
(CHEMBL334013 | N-(aminosulfonyl)-2,3,4,5,6-pentafl...)
Show SMILES NS(=O)(=O)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C6H3F5N2O4S2/c7-1-2(8)4(10)6(5(11)3(1)9)18(14,15)13-19(12,16)17/h13H,(H2,12,16,17)
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10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human Carbonic anhydrase II (hCA II)


J Med Chem 45: 3583-7 (2002)


Article DOI: 10.1021/jm011131t
BindingDB Entry DOI: 10.7270/Q21N81V4
More data for this
Ligand-Target Pair
Coagulation factor X


(Bos taurus)
BDBM50072843
PNG
(2,7-Bis-(4-diaminomethyl-benzylidene)-cycloheptano...)
Show SMILES NC(N)c1ccc(\C=C2/CCCC\C(=C/c3ccc(cc3)C(N)N)C2=O)cc1
Show InChI InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-14,22-23H,1-4,24-27H2/b19-13+,20-14+
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13n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine coagulation factor X expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50072846
PNG
(3-[3-(4-Methyl-piperidin-1-yl)-2-(naphthalene-1-su...)
Show SMILES CC1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1/C26H30N4O3S/c1-18-12-14-30(15-13-18)26(31)23(17-19-6-4-9-21(16-19)25(27)28)29-34(32,33)24-11-5-8-20-7-2-3-10-22(20)24/h2-11,16,18,23,29H,12-15,17H2,1H3,(H3,27,28)
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16n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50072854
PNG
(1-[3-(3-Carbamimidoyl-phenyl)-2-(naphthalene-2-sul...)
Show SMILES COC(=O)C1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C27H30N4O5S/c1-36-27(33)20-11-13-31(14-12-20)26(32)24(16-18-5-4-8-22(15-18)25(28)29)30-37(34,35)23-10-9-19-6-2-3-7-21(19)17-23/h2-10,15,17,20,24,30H,11-14,16H2,1H3,(H3,28,29)
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17n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50117114
PNG
(CHEMBL331072 | {[(4-fluorophenyl)sulfonyl]amino}ca...)
Show SMILES NS(=O)(=O)NC(=O)NS(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C7H8FN3O5S2/c8-5-1-3-6(4-2-5)17(13,14)10-7(12)11-18(9,15)16/h1-4H,(H2,9,15,16)(H2,10,11,12)
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20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human Carbonic anhydrase II (hCA II)


J Med Chem 45: 3583-7 (2002)


Article DOI: 10.1021/jm011131t
BindingDB Entry DOI: 10.7270/Q21N81V4
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50117110
PNG
(CHEMBL118215 | N-{(1Z)-1-[4-(dimethylamino)phenyl]...)
Show SMILES CN(C)c1ccc(cc1)C(C)=NS(N)(=O)=O
Show InChI InChI=1S/C10H15N3O2S/c1-8(12-16(11,14)15)9-4-6-10(7-5-9)13(2)3/h4-7H,1-3H3,(H2,11,14,15)/b12-8-
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20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human Carbonic anhydrase II (hCA II)


J Med Chem 45: 3583-7 (2002)


Article DOI: 10.1021/jm011131t
BindingDB Entry DOI: 10.7270/Q21N81V4
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50072847
PNG
(3-[2-(9,10-Dioxo-9,10-dihydro-anthracene-2-sulfony...)
Show SMILES CC1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1/C30H30N4O5S/c1-18-11-13-34(14-12-18)30(37)26(16-19-5-4-6-20(15-19)29(31)32)33-40(38,39)21-9-10-24-25(17-21)28(36)23-8-3-2-7-22(23)27(24)35/h2-10,15,17-18,26,33H,11-14,16H2,1H3,(H3,31,32)
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26n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50072856
PNG
(3-[3-(4-Methyl-piperidin-1-yl)-3-oxo-2-(toluene-4-...)
Show SMILES CC1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1/C23H30N4O3S/c1-16-6-8-20(9-7-16)31(29,30)26-21(23(28)27-12-10-17(2)11-13-27)15-18-4-3-5-19(14-18)22(24)25/h3-9,14,17,21,26H,10-13,15H2,1-2H3,(H3,24,25)
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26n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060047
PNG
(3-[2-(Naphthalene-2-sulfonylamino)-3-oxo-3-(4-phen...)
Show SMILES NC(=N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(CC2)c2ccccc2)c1
Show InChI InChI=1/C30H31N5O3S/c31-29(32)25-10-6-7-22(19-25)20-28(30(36)35-17-15-34(16-18-35)26-11-2-1-3-12-26)33-39(37,38)27-14-13-23-8-4-5-9-24(23)21-27/h1-14,19,21,28,33H,15-18,20H2,(H3,31,32)
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27n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine trypsin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50072843
PNG
(2,7-Bis-(4-diaminomethyl-benzylidene)-cycloheptano...)
Show SMILES NC(N)c1ccc(\C=C2/CCCC\C(=C/c3ccc(cc3)C(N)N)C2=O)cc1
Show InChI InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-14,22-23H,1-4,24-27H2/b19-13+,20-14+
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35n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against human tissue-type plasminogen activator expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50072854
PNG
(1-[3-(3-Carbamimidoyl-phenyl)-2-(naphthalene-2-sul...)
Show SMILES COC(=O)C1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C27H30N4O5S/c1-36-27(33)20-11-13-31(14-12-20)26(32)24(16-18-5-4-8-22(15-18)25(28)29)30-37(34,35)23-10-9-19-6-2-3-7-21(19)17-23/h2-10,15,17,20,24,30H,11-14,16H2,1H3,(H3,28,29)
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36n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine trypsin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin


(Bos taurus (bovine))
BDBM23891
PNG
(3-amidinophenylalanine deriv., 35 | CHEMBL107955 |...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/s2
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37n/an/an/an/an/an/an/an/a



Universität Jena

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of trypsin


Bioorg Med Chem Lett 9: 3147-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00541-7
BindingDB Entry DOI: 10.7270/Q2RB73S3
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50072853
PNG
(4-[3-(3-Diaminomethyl-phenyl)-2-(2,4,6-triisopropy...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1/C32H49N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,30,35H,8,12-15,17,33-34H2,1-7H3
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37n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine trypsin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Coagulation factor X


(Bos taurus)
BDBM50041224
PNG
((R)-3-(7-Carbamimidoyl-naphthalen-2-yl)-2-{4-[(S)-...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24+/m0/s1
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41n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Coagulation factor X


J Med Chem 41: 4240-50 (1998)


Article DOI: 10.1021/jm980227t
BindingDB Entry DOI: 10.7270/Q27D2T86
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50117112
PNG
((pentafluorophenyl)sulfonylsulfamic acid | CHEMBL4...)
Show SMILES OS(=O)(=O)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C6H2F5NO5S2/c7-1-2(8)4(10)6(5(11)3(1)9)18(13,14)12-19(15,16)17/h12H,(H,15,16,17)
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50n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human Carbonic anhydrase I (hCA I)


J Med Chem 45: 3583-7 (2002)


Article DOI: 10.1021/jm011131t
BindingDB Entry DOI: 10.7270/Q21N81V4
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50072859
PNG
(3-[3-(4-Methyl-piperidin-1-yl)-3-oxo-2-(2,4,6-trim...)
Show SMILES CC1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(C)cc(C)cc1C
Show InChI InChI=1/C25H34N4O3S/c1-16-8-10-29(11-9-16)25(30)22(15-20-6-5-7-21(14-20)24(26)27)28-33(31,32)23-18(3)12-17(2)13-19(23)4/h5-7,12-14,16,22,28H,8-11,15H2,1-4H3,(H3,26,27)
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59n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50060049
PNG
(3-[2-(Naphthalene-2-sulfonylamino)-3-oxo-3-piperid...)
Show SMILES NC(=N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)c1
Show InChI InChI=1/C25H28N4O3S/c26-24(27)21-10-6-7-18(15-21)16-23(25(30)29-13-4-1-5-14-29)28-33(31,32)22-12-11-19-8-2-3-9-20(19)17-22/h2-3,6-12,15,17,23,28H,1,4-5,13-14,16H2,(H3,26,27)
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65n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50072847
PNG
(3-[2-(9,10-Dioxo-9,10-dihydro-anthracene-2-sulfony...)
Show SMILES CC1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1/C30H30N4O5S/c1-18-11-13-34(14-12-18)30(37)26(16-19-5-4-6-20(15-19)29(31)32)33-40(38,39)21-9-10-24-25(17-21)28(36)23-8-3-2-7-22(23)27(24)35/h2-10,15,17-18,26,33H,11-14,16H2,1H3,(H3,31,32)
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74n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine trypsin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50072857
PNG
(3-[3-(4-Methyl-piperidin-1-yl)-3-oxo-2-(2,4,6-trii...)
Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCC(C)CC1
Show InChI InChI=1/C31H46N4O3S/c1-19(2)25-17-26(20(3)4)29(27(18-25)21(5)6)39(37,38)34-28(31(36)35-13-11-22(7)12-14-35)16-23-9-8-10-24(15-23)30(32)33/h8-10,15,17-22,28,34H,11-14,16H2,1-7H3,(H3,32,33)
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75n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50117113
PNG
((4-Fluoro-benzenesulfonylaminocarbonyl)-sulfamic a...)
Show SMILES OS(=O)(=O)NC(=O)NS(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C7H7FN2O6S2/c8-5-1-3-6(4-2-5)17(12,13)9-7(11)10-18(14,15)16/h1-4H,(H2,9,10,11)(H,14,15,16)
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80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human Carbonic anhydrase I (hCA I)


J Med Chem 45: 3583-7 (2002)


Article DOI: 10.1021/jm011131t
BindingDB Entry DOI: 10.7270/Q21N81V4
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50072843
PNG
(2,7-Bis-(4-diaminomethyl-benzylidene)-cycloheptano...)
Show SMILES NC(N)c1ccc(\C=C2/CCCC\C(=C/c3ccc(cc3)C(N)N)C2=O)cc1
Show InChI InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-14,22-23H,1-4,24-27H2/b19-13+,20-14+
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90n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine trypsin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
tRNA-guanine transglycosylase (TGT)


(Zymomonas mobilis)
BDBM50125769
PNG
(2,6-Diamino-8-phenylsulfanylmethyl-3H-quinazolin-4...)
Show SMILES Nc1cc(CSc2ccccc2)c2nc(N)[nH]c(=O)c2c1
Show InChI InChI=1S/C15H14N4OS/c16-10-6-9(8-21-11-4-2-1-3-5-11)13-12(7-10)14(20)19-15(17)18-13/h1-7H,8,16H2,(H3,17,18,19,20)
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100n/an/an/an/an/an/an/an/a



Philipps-Universität Marburg

Curated by ChEMBL


Assay Description
Inhibitory activity against eubacterial tRNA guanine transglycosylase (TGT) from Zymomonas mobilis


J Med Chem 46: 1133-43 (2003)


Article DOI: 10.1021/jm0209937
BindingDB Entry DOI: 10.7270/Q2B27TNH
More data for this
Ligand-Target Pair
Trypsin II


(Bos taurus)
BDBM50082194
PNG
(4-[3-(3-Carbamimidoyl-phenyl)-2-(2,4,6-triisopropy...)
Show SMILES COC(=O)N1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1/C31H45N5O5S/c1-19(2)24-17-25(20(3)4)28(26(18-24)21(5)6)42(39,40)34-27(16-22-9-8-10-23(15-22)29(32)33)30(37)35-11-13-36(14-12-35)31(38)41-7/h8-10,15,17-21,27,34H,11-14,16H2,1-7H3,(H3,32,33)
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110n/an/an/an/an/an/an/an/a



Universität Jena

Curated by ChEMBL


Assay Description
Tested for inhibition of trypsin


Bioorg Med Chem Lett 9: 3147-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00541-7
BindingDB Entry DOI: 10.7270/Q2RB73S3
More data for this
Ligand-Target Pair
Trypsin II


(Bos taurus)
BDBM16175
PNG
(CHEMBL108468 | UKI-1 | ethyl 4-(3-carbamimidoyl-N-...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)
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120n/an/an/an/an/an/an/an/a



Universität Jena

Curated by ChEMBL


Assay Description
Tested for inhibition of trypsin


Bioorg Med Chem Lett 9: 3147-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00541-7
BindingDB Entry DOI: 10.7270/Q2RB73S3
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50072858
PNG
(3-[3-(3-Methyl-piperidin-1-yl)-2-(naphthalene-2-su...)
Show SMILES CC1CCCN(C1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C26H30N4O3S/c1-18-6-5-13-30(17-18)26(31)24(15-19-7-4-10-22(14-19)25(27)28)29-34(32,33)23-12-11-20-8-2-3-9-21(20)16-23/h2-4,7-12,14,16,18,24,29H,5-6,13,15,17H2,1H3,(H3,27,28)
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130n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060033
PNG
(3-[3-(4-Methyl-piperidin-1-yl)-2-(naphthalene-2-su...)
Show SMILES CC1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C26H30N4O3S/c1-18-11-13-30(14-12-18)26(31)24(16-19-5-4-8-22(15-19)25(27)28)29-34(32,33)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17-18,24,29H,11-14,16H2,1H3,(H3,27,28)
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140n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine trypsin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50072850
PNG
(1-[3-(3-Carbamimidoyl-phenyl)-2-(naphthalene-2-sul...)
Show SMILES COC(=O)C1CCCN(C1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C27H30N4O5S/c1-36-27(33)22-10-5-13-31(17-22)26(32)24(15-18-6-4-9-21(14-18)25(28)29)30-37(34,35)23-12-11-19-7-2-3-8-20(19)16-23/h2-4,6-9,11-12,14,16,22,24,30H,5,10,13,15,17H2,1H3,(H3,28,29)
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150n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50072852
PNG
(4-[3-(3-Diaminomethyl-phenyl)-2-(2,4,6-triisopropy...)
Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc1cccc(c1)C(N)N)C(=O)N1CCN(CC1)C(=O)OCc1ccccc1
Show InChI InChI=1/C37H51N5O5S/c1-24(2)30-21-31(25(3)4)34(32(22-30)26(5)6)48(45,46)40-33(20-28-13-10-14-29(19-28)35(38)39)36(43)41-15-17-42(18-16-41)37(44)47-23-27-11-8-7-9-12-27/h7-14,19,21-22,24-26,33,35,40H,15-18,20,23,38-39H2,1-6H3
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200n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine trypsin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Trypsin II


(Bos taurus)
BDBM50082175
PNG
(3-[3-Morpholin-4-yl-2-(naphthalene-2-sulfonylamino...)
Show SMILES NC(=N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)c1
Show InChI InChI=1/C24H26N4O4S/c25-23(26)20-7-3-4-17(14-20)15-22(24(29)28-10-12-32-13-11-28)27-33(30,31)21-9-8-18-5-1-2-6-19(18)16-21/h1-9,14,16,22,27H,10-13,15H2,(H3,25,26)
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210n/an/an/an/an/an/an/an/a



Universität Jena

Curated by ChEMBL


Assay Description
Tested for inhibition of trypsin


Bioorg Med Chem Lett 9: 3147-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00541-7
BindingDB Entry DOI: 10.7270/Q2RB73S3
More data for this
Ligand-Target Pair
Trypsin II


(Bos taurus)
BDBM50060043
PNG
(3-[2-(Naphthalene-2-sulfonylamino)-3-oxo-3-piperaz...)
Show SMILES NC(=N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCNCC2)c1
Show InChI InChI=1/C24H27N5O3S/c25-23(26)20-7-3-4-17(14-20)15-22(24(30)29-12-10-27-11-13-29)28-33(31,32)21-9-8-18-5-1-2-6-19(18)16-21/h1-9,14,16,22,27-28H,10-13,15H2,(H3,25,26)
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220n/an/an/an/an/an/an/an/a



Universität Jena

Curated by ChEMBL


Assay Description
Tested for inhibition of trypsin


Bioorg Med Chem Lett 9: 3147-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00541-7
BindingDB Entry DOI: 10.7270/Q2RB73S3
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50072851
PNG
(1-[3-(3-Carbamimidoyl-phenyl)-2-(naphthalene-2-sul...)
Show SMILES CCOC(=O)C1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C28H32N4O5S/c1-2-37-28(34)21-12-14-32(15-13-21)27(33)25(17-19-6-5-9-23(16-19)26(29)30)31-38(35,36)24-11-10-20-7-3-4-8-22(20)18-24/h3-11,16,18,21,25,31H,2,12-15,17H2,1H3,(H3,29,30)
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220n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060043
PNG
(3-[2-(Naphthalene-2-sulfonylamino)-3-oxo-3-piperaz...)
Show SMILES NC(=N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCNCC2)c1
Show InChI InChI=1/C24H27N5O3S/c25-23(26)20-7-3-4-17(14-20)15-22(24(30)29-12-10-27-11-13-29)28-33(31,32)21-9-8-18-5-1-2-6-19(18)16-21/h1-9,14,16,22,27-28H,10-13,15H2,(H3,25,26)
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220n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine trypsin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin II


(Bos taurus)
BDBM50082193
PNG
(3-[3-(4-Acetyl-piperazin-1-yl)-3-oxo-2-(2,4,6-trii...)
Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)C(C)=O
Show InChI InChI=1/C31H45N5O4S/c1-19(2)25-17-26(20(3)4)29(27(18-25)21(5)6)41(39,40)34-28(16-23-9-8-10-24(15-23)30(32)33)31(38)36-13-11-35(12-14-36)22(7)37/h8-10,15,17-21,28,34H,11-14,16H2,1-7H3,(H3,32,33)
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220n/an/an/an/an/an/an/an/a



Universität Jena

Curated by ChEMBL


Assay Description
Tested for inhibition of trypsin


Bioorg Med Chem Lett 9: 3147-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00541-7
BindingDB Entry DOI: 10.7270/Q2RB73S3
More data for this
Ligand-Target Pair
Coagulation factor X


(Bos taurus)
BDBM50072841
PNG
(3-(3-Diaminomethyl-phenyl)-2-[2-(naphthalene-2-sul...)
Show SMILES CC(C)OC(=O)C(Cc1cccc(c1)C(N)N)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C25H30N4O5S/c1-16(2)34-25(31)22(13-17-6-5-9-20(12-17)24(26)27)29-23(30)15-28-35(32,33)21-11-10-18-7-3-4-8-19(18)14-21/h3-12,14,16,22,24,28H,13,15,26-27H2,1-2H3,(H,29,30)
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240n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine coagulation factor X expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
tRNA-guanine transglycosylase (TGT)


(Zymomonas mobilis)
BDBM50125773
PNG
(2-Amino-6-methyl-3H-pteridin-4-one | CHEMBL14913)
Show SMILES Cc1cnc2nc(N)[nH]c(=O)c2n1
Show InChI InChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)
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250n/an/an/an/an/an/an/an/a



Philipps-Universität Marburg

Curated by ChEMBL


Assay Description
Inhibitory activity against eubacterial tRNA guanine transglycosylase (TGT) from Zymomonas mobilis


J Med Chem 46: 1133-43 (2003)


Article DOI: 10.1021/jm0209937
BindingDB Entry DOI: 10.7270/Q2B27TNH
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | [(1R,2S,6S,9R)-4,...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
Show InChI InChI=1/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/s2
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250n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human Carbonic anhydrase I (hCA I)


J Med Chem 45: 3583-7 (2002)


Article DOI: 10.1021/jm011131t
BindingDB Entry DOI: 10.7270/Q21N81V4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin II


(Bos taurus)
BDBM50082190
PNG
(1-[3-(3-Carbamimidoyl-phenyl)-2-(2,4,6-triisopropy...)
Show SMILES COC(=O)C1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Show InChI InChI=1/C32H46N4O5S/c1-19(2)25-17-26(20(3)4)29(27(18-25)21(5)6)42(39,40)35-28(16-22-9-8-10-24(15-22)30(33)34)31(37)36-13-11-23(12-14-36)32(38)41-7/h8-10,15,17-21,23,28,35H,11-14,16H2,1-7H3,(H3,33,34)
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270n/an/an/an/an/an/an/an/a



Universität Jena

Curated by ChEMBL


Assay Description
Tested for inhibition of trypsin


Bioorg Med Chem Lett 9: 3147-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00541-7
BindingDB Entry DOI: 10.7270/Q2RB73S3
More data for this
Ligand-Target Pair
tRNA-guanine transglycosylase (TGT)


(Zymomonas mobilis)
BDBM50125771
PNG
(6-Amino-2,3-dihydro-benzo[g]phthalazine-1,4-dione ...)
Show SMILES Nc1cccc2cc3c(cc12)c(=O)[nH][nH]c3=O
Show InChI InChI=1S/C12H9N3O2/c13-10-3-1-2-6-4-8-9(5-7(6)10)12(17)15-14-11(8)16/h1-5H,13H2,(H,14,16)(H,15,17)
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300n/an/an/an/an/an/an/an/a



Philipps-Universität Marburg

Curated by ChEMBL


Assay Description
Inhibitory activity against eubacterial tRNA guanine transglycosylase (TGT) from Zymomonas mobilis


J Med Chem 46: 1133-43 (2003)


Article DOI: 10.1021/jm0209937
BindingDB Entry DOI: 10.7270/Q2B27TNH
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50072843
PNG
(2,7-Bis-(4-diaminomethyl-benzylidene)-cycloheptano...)
Show SMILES NC(N)c1ccc(\C=C2/CCCC\C(=C/c3ccc(cc3)C(N)N)C2=O)cc1
Show InChI InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-14,22-23H,1-4,24-27H2/b19-13+,20-14+
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320n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
Trypsin II


(Bos taurus)
BDBM50060049
PNG
(3-[2-(Naphthalene-2-sulfonylamino)-3-oxo-3-piperid...)
Show SMILES NC(=N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)c1
Show InChI InChI=1/C25H28N4O3S/c26-24(27)21-10-6-7-18(15-21)16-23(25(30)29-13-4-1-5-14-29)28-33(31,32)22-12-11-19-8-2-3-9-20(19)17-22/h2-3,6-12,15,17,23,28H,1,4-5,13-14,16H2,(H3,26,27)
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330n/an/an/an/an/an/an/an/a



Universität Jena

Curated by ChEMBL


Assay Description
Tested for inhibition of trypsin


Bioorg Med Chem Lett 9: 3147-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00541-7
BindingDB Entry DOI: 10.7270/Q2RB73S3
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50060049
PNG
(3-[2-(Naphthalene-2-sulfonylamino)-3-oxo-3-piperid...)
Show SMILES NC(=N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)c1
Show InChI InChI=1/C25H28N4O3S/c26-24(27)21-10-6-7-18(15-21)16-23(25(30)29-13-4-1-5-14-29)28-33(31,32)22-12-11-19-8-2-3-9-20(19)17-22/h2-3,6-12,15,17,23,28H,1,4-5,13-14,16H2,(H3,26,27)
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330n/an/an/an/an/an/an/an/a



Institut für Biochemie

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine trypsin expressed as dissociation constant


J Med Chem 41: 5445-56 (1999)


Article DOI: 10.1021/jm981068g
BindingDB Entry DOI: 10.7270/Q2KK99ZF
More data for this
Ligand-Target Pair
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