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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50037008   
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
Prothrombin


(Homo sapiens (Human))
BDBM50098242
PNG
(3-[4-(Amino-hydrazino-methyl)-phenyl]-N-cyclopenty...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)NN)NS(=O)(=O)c1ccc2CCCCCc2c1
Show InChI InChI=1S/C27H39N5O3S/c1-32(23-9-5-6-10-23)27(33)25(17-19-11-13-21(14-12-19)26(28)30-29)31-36(34,35)24-16-15-20-7-3-2-4-8-22(20)18-24/h11-16,18,23,25-26,30-31H,2-10,17,28-29H2,1H3/t25-,26?/m0/s1
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0.0450n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against human thrombin


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50098232
PNG
(3-[4-(Amino-hydrazino-methyl)-phenyl]-2-(anthracen...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)NN)NS(=O)(=O)c1ccc2cc3ccccc3cc2c1
Show InChI InChI=1S/C30H35N5O3S/c1-35(26-8-4-5-9-26)30(36)28(16-20-10-12-21(13-11-20)29(31)33-32)34-39(37,38)27-15-14-24-17-22-6-2-3-7-23(22)18-25(24)19-27/h2-3,6-7,10-15,17-19,26,28-29,33-34H,4-5,8-9,16,31-32H2,1H3/t28-,29?/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against human thrombin


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50098243
PNG
(3-[4-(Amino-hydrazino-methyl)-phenyl]-N-cyclopenty...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)NN)NS(=O)(=O)c1ccc2CCCCc2c1
Show InChI InChI=1S/C26H37N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h10-15,17,22,24-25,29-30H,2-9,16,27-28H2,1H3/t24-,25?/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against human thrombin


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50098245
PNG
(3-[4-(Amino-hydrazino-methyl)-phenyl]-N-cyclopenty...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)N[C@@H](Cc1ccc(cc1)C(N)NN)C(=O)N(C)C1CCCC1
Show InChI InChI=1S/C28H38N6O3S/c1-33(2)25-12-6-11-23-22(25)10-7-13-26(23)38(36,37)32-24(28(35)34(3)21-8-4-5-9-21)18-19-14-16-20(17-15-19)27(29)31-30/h6-7,10-17,21,24,27,31-32H,4-5,8-9,18,29-30H2,1-3H3/t24-,27?/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against human thrombin


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50098235
PNG
(3-[4-(Amino-hydrazino-methyl)-phenyl]-N-cyclopenty...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H33N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24-25,29-30H,4-5,8-9,16,27-28H2,1H3/t24-,25?/m0/s1
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0.380n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against human thrombin


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50098235
PNG
(3-[4-(Amino-hydrazino-methyl)-phenyl]-N-cyclopenty...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H33N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24-25,29-30H,4-5,8-9,16,27-28H2,1H3/t24-,25?/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against bovine thrombin.


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50098236
PNG
(CHEMBL9415 | Naphthalene-2-sulfonic acid {1-[4-(am...)
Show SMILES NNC(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
Show InChI InChI=1S/C26H33N5O3S/c27-25(29-28)21-11-9-19(10-12-21)17-24(26(32)31-15-5-1-2-6-16-31)30-35(33,34)23-14-13-20-7-3-4-8-22(20)18-23/h3-4,7-14,18,24-25,29-30H,1-2,5-6,15-17,27-28H2/t24-,25?/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against bovine thrombin.


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50098237
PNG
(2-{4-[2-(Cyclopentyl-methyl-carbamoyl)-2-(naphthal...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(CC[NH3+])cc1)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H33N3O3S/c1-30(24-8-4-5-9-24)27(31)26(18-21-12-10-20(11-13-21)16-17-28)29-34(32,33)25-15-14-22-6-2-3-7-23(22)19-25/h2-3,6-7,10-15,19,24,26,29H,4-5,8-9,16-18,28H2,1H3/p+1/t26-/m0/s1
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3.30n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against human thrombin


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50098244
PNG
(3-[4-(Amino-hydrazino-methyl)-phenyl]-N-cyclopenty...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)NN)NS(=O)(=O)c1cccc2CCCCc12
Show InChI InChI=1S/C26H37N5O3S/c1-31(21-9-3-4-10-21)26(32)23(17-18-13-15-20(16-14-18)25(27)29-28)30-35(33,34)24-12-6-8-19-7-2-5-11-22(19)24/h6,8,12-16,21,23,25,29-30H,2-5,7,9-11,17,27-28H2,1H3/t23-,25?/m0/s1
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3.80n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against human thrombin


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50098230
PNG
(CHEMBL9491 | N-[1-(4-Diaminomethyl-benzyl)-2-oxo-2...)
Show SMILES NC(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/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)/t24-/m1/s1
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6.5n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against bovine thrombin.


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50098241
PNG
(3-[4-(Amino-hydrazino-methyl)-phenyl]-N-cyclopenty...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)NN)NS(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C26H33N5O3S/c1-31(21-9-3-4-10-21)26(32)23(17-18-13-15-20(16-14-18)25(27)29-28)30-35(33,34)24-12-6-8-19-7-2-5-11-22(19)24/h2,5-8,11-16,21,23,25,29-30H,3-4,9-10,17,27-28H2,1H3/t23-,25?/m0/s1
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8n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against human thrombin


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50098233
PNG
(CHEMBL9461 | Naphthalene-2-sulfonic acid [1-[4-(am...)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)[C@H](Cc1ccc(cc1)C(N)NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H32N6O5S2/c1-37(33,34)31-14-12-30(13-15-31)25(32)23(16-18-6-8-20(9-7-18)24(26)28-27)29-38(35,36)22-11-10-19-4-2-3-5-21(19)17-22/h2-11,17,23-24,28-29H,12-16,26-27H2,1H3/t23-,24?/m0/s1
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11n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against human thrombin


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50098231
PNG
(3-[4-(Amino-hydrazino-methyl)-phenyl]-N-cyclopenty...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)NN)NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H33N5O3S/c1-28(20-9-5-6-10-20)23(29)21(15-17-11-13-19(14-12-17)22(24)26-25)27-32(30,31)16-18-7-3-2-4-8-18/h2-4,7-8,11-14,20-22,26-27H,5-6,9-10,15-16,24-25H2,1H3/t21-,22?/m0/s1
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18.4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against human thrombin


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50098228
PNG
(3-[4-(Amino-hydrazino-methyl)-phenyl]-N-butyl-N-me...)
Show SMILES CCCCN(C)C(=O)[C@H](Cc1ccc(cc1)C(N)NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H33N5O3S/c1-3-4-15-30(2)25(31)23(16-18-9-11-20(12-10-18)24(26)28-27)29-34(32,33)22-14-13-19-7-5-6-8-21(19)17-22/h5-14,17,23-24,28-29H,3-4,15-16,26-27H2,1-2H3/t23-,24?/m0/s1
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41n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against bovine thrombin.


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50098238
PNG
(CHEMBL8980 | Naphthalene-2-sulfonic acid {1-[4-(am...)
Show SMILES CNC(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
Show InChI InChI=1S/C27H34N4O3S/c1-29-26(28)22-12-10-20(11-13-22)18-25(27(32)31-16-6-2-3-7-17-31)30-35(33,34)24-15-14-21-8-4-5-9-23(21)19-24/h4-5,8-15,19,25-26,29-30H,2-3,6-7,16-18,28H2,1H3/t25-,26?/m0/s1
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45.5n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against bovine thrombin.


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50098240
PNG
(CHEMBL265620 | Naphthalene-2-sulfonic acid [2-azep...)
Show SMILES NC(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
Show InChI InChI=1S/C26H32N4O3S/c27-25(28)21-11-9-19(10-12-21)17-24(26(31)30-15-5-1-2-6-16-30)29-34(32,33)23-14-13-20-7-3-4-8-22(20)18-23/h3-4,7-14,18,24-25,29H,1-2,5-6,15-17,27-28H2/t24-/m0/s1
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52.4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against bovine thrombin.


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50098229
PNG
(3-[4-(Amino-hydrazino-methyl)-phenyl]-N-cyclohexyl...)
Show SMILES CN(C1CCCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H35N5O3S/c1-32(23-9-3-2-4-10-23)27(33)25(17-19-11-13-21(14-12-19)26(28)30-29)31-36(34,35)24-16-15-20-7-5-6-8-22(20)18-24/h5-8,11-16,18,23,25-26,30-31H,2-4,9-10,17,28-29H2,1H3/t25-,26?/m0/s1
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152n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against bovine thrombin.


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50098247
PNG
(3-[4-(Amino-hydrazino-methyl)-phenyl]-N-cyclopropy...)
Show SMILES CN(C1CC1)C(=O)[C@H](Cc1ccc(cc1)C(N)NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H29N5O3S/c1-29(20-11-12-20)24(30)22(14-16-6-8-18(9-7-16)23(25)27-26)28-33(31,32)21-13-10-17-4-2-3-5-19(17)15-21/h2-10,13,15,20,22-23,27-28H,11-12,14,25-26H2,1H3/t22-,23?/m0/s1
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247n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against bovine thrombin.


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50098239
PNG
(4-[3-[4-(Amino-hydrazino-methyl)-phenyl]-2-(naphth...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc1ccc(cc1)C(N)NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H34N6O5S/c1-2-38-27(35)33-15-13-32(14-16-33)26(34)24(17-19-7-9-21(10-8-19)25(28)30-29)31-39(36,37)23-12-11-20-5-3-4-6-22(20)18-23/h3-12,18,24-25,30-31H,2,13-17,28-29H2,1H3/t24-,25?/m0/s1
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3.30E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against human thrombin


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50098246
PNG
(CHEMBL9111 | N-{1-[4-(Amino-hydrazino-methyl)-benz...)
Show SMILES NNC(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H34N6O4S/c28-26(32-29)21-10-8-19(9-11-21)16-24(27(35)33-14-4-1-5-15-33)31-25(34)18-30-38(36,37)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,26,30,32H,1,4-5,14-16,18,28-29H2,(H,31,34)/t24-,26?/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
4.32E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against bovine thrombin.


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50098234
PNG
(CHEMBL268683 | N-{1-[4-(Amino-methylamino-methyl)-...)
Show SMILES CNC(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C28H35N5O4S/c1-30-27(29)22-11-9-20(10-12-22)17-25(28(35)33-15-5-2-6-16-33)32-26(34)19-31-38(36,37)24-14-13-21-7-3-4-8-23(21)18-24/h3-4,7-14,18,25,27,30-31H,2,5-6,15-17,19,29H2,1H3,(H,32,34)/t25-,27?/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
5.37E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity was determined against bovine thrombin.


J Med Chem 44: 1043-50 (2001)


BindingDB Entry DOI: 10.7270/Q2KS6S86
More data for this
Ligand-Target Pair