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Compile Data Set for Download or QSAR

Found 43 hits for UniProtKB: P18292   
Target
(Institution)
LigandTarget
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
Thrombin


(Rattus norvegicus)
BDBM50072740
PNG
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19-,20-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit the amidolytic activity of thrombin


Bioorg Med Chem Lett 11: 3161-4 (2001)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM50107062
PNG
((6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-p...)
Show SMILES Cc1cc(ccc1CNC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)Cc1ccccc1)C(N)=N
Show InChI InChI=1S/C24H29N5O4S/c1-16-11-18(23(25)26)7-8-19(16)12-27-24(31)21-10-9-20-13-28(14-22(30)29(20)21)34(32,33)15-17-5-3-2-4-6-17/h2-8,11,20-21H,9-10,12-15H2,1H3,(H3,25,26)(H,27,31)/t20-,21-/m0/s1
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7n/an/an/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit the amidolytic activity of thrombin


Bioorg Med Chem Lett 11: 3161-4 (2001)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM50107060
PNG
((6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-p...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C23H27N5O4S/c24-22(25)18-8-6-16(7-9-18)12-26-23(30)20-11-10-19-13-27(14-21(29)28(19)20)33(31,32)15-17-4-2-1-3-5-17/h1-9,19-20H,10-15H2,(H3,24,25)(H,26,30)/t19-,20-/m0/s1
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8n/an/an/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit the amidolytic activity of thrombin


Bioorg Med Chem Lett 11: 3161-4 (2001)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM50107064
PNG
((6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-p...)
Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C22H32N6O5S/c23-22(25-31)26-10-8-16(9-11-26)12-24-21(30)19-7-6-18-13-27(14-20(29)28(18)19)34(32,33)15-17-4-2-1-3-5-17/h1-5,16,18-19,31H,6-15H2,(H2,23,25)(H,24,30)/t18-,19-/m0/s1
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14n/an/an/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit the amidolytic activity of thrombin


Bioorg Med Chem Lett 11: 3161-4 (2001)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM50107063
PNG
((6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-p...)
Show SMILES NC(=N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C22H32N6O4S/c23-22(24)26-10-8-16(9-11-26)12-25-21(30)19-7-6-18-13-27(14-20(29)28(18)19)33(31,32)15-17-4-2-1-3-5-17/h1-5,16,18-19H,6-15H2,(H3,23,24)(H,25,30)/t18-,19-/m0/s1
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78n/an/an/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit the amidolytic activity of thrombin


Bioorg Med Chem Lett 11: 3161-4 (2001)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98590
PNG
((2S)-3-benzyloxy-2-[[(2R)-2-(benzylsulfonylamino)-...)
Show SMILES CC(OCc1ccccc1)[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C29H35N5O6S/c1-20(40-18-22-8-4-2-5-9-22)26(29(37)32-16-21-12-14-24(15-13-21)27(30)31)33-28(36)25(17-35)34-41(38,39)19-23-10-6-3-7-11-23/h2-15,20,25-26,34-35H,16-19H2,1H3,(H3,30,31)(H,32,37)(H,33,36)/t20?,25-,26+/m1/s1
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US Patent
100 -39.8n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM50107067
PNG
((S)-4-Oxo-2-phenylmethanesulfonyl-octahydro-pyrrol...)
Show SMILES N[C@H]1CC[C@H](CNC(=O)C2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C22H32N4O4S/c23-18-8-6-16(7-9-18)12-24-22(28)20-11-10-19-13-25(14-21(27)26(19)20)31(29,30)15-17-4-2-1-3-5-17/h1-5,16,18-20H,6-15,23H2,(H,24,28)/t16-,18-,19-,20?/m0/s1
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100n/an/an/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit the amidolytic activity of thrombin


Bioorg Med Chem Lett 11: 3161-4 (2001)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM50107066
PNG
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)
Show SMILES NC(=N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)C(=O)CCc2ccccc2)CC1
Show InChI InChI=1S/C24H34N6O3/c25-24(26)28-12-10-18(11-13-28)14-27-23(33)20-8-7-19-15-29(16-22(32)30(19)20)21(31)9-6-17-4-2-1-3-5-17/h1-5,18-20H,6-16H2,(H3,25,26)(H,27,33)/t19-,20-/m0/s1
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180n/an/an/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit the amidolytic activity of thrombin


Bioorg Med Chem Lett 11: 3161-4 (2001)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98587
PNG
((2R)-N-[(1S)-1-(benzyloxymethyl)-2-[(4-carbamimido...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C28H33N5O6S/c29-26(30)23-13-11-20(12-14-23)15-31-27(35)25(18-39-17-21-7-3-1-4-8-21)32-28(36)24(16-34)33-40(37,38)19-22-9-5-2-6-10-22/h1-14,24-25,33-34H,15-19H2,(H3,29,30)(H,31,35)(H,32,36)/t24-,25+/m1/s1
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US Patent
480 -35.9n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98588
PNG
((2S)-3-amino-2-[[(2R)-2-(benzylsulfonylamino)-3-hy...)
Show SMILES NC[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C21H28N6O5S/c22-10-17(20(29)25-11-14-6-8-16(9-7-14)19(23)24)26-21(30)18(12-28)27-33(31,32)13-15-4-2-1-3-5-15/h1-9,17-18,27-28H,10-13,22H2,(H3,23,24)(H,25,29)(H,26,30)/t17-,18+/m0/s1
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780 -34.7n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM50107065
PNG
((S)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-pyrrolo...)
Show SMILES NC(=N)NCCCCNC(=O)C1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1
Show InChI InChI=1S/C22H32N6O3/c23-22(24)26-13-5-4-12-25-21(31)18-10-9-17-14-27(15-20(30)28(17)18)19(29)11-8-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H,25,31)(H4,23,24,26)/t17-,18?/m0/s1
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900n/an/an/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit the amidolytic activity of thrombin


Bioorg Med Chem Lett 11: 3161-4 (2001)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM50107061
PNG
((6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-p...)
Show SMILES O=C(NCc1ccc2nc[nH]c2c1)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H25N5O4S/c29-22-13-27(33(31,32)14-16-4-2-1-3-5-16)12-18-7-9-21(28(18)22)23(30)24-11-17-6-8-19-20(10-17)26-15-25-19/h1-6,8,10,15,18,21H,7,9,11-14H2,(H,24,30)(H,25,26)/t18-,21-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit the amidolytic activity of thrombin


Bioorg Med Chem Lett 11: 3161-4 (2001)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM50107059
PNG
((6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-p...)
Show SMILES ON[C@H]1CC[C@H](CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C22H32N4O5S/c27-21-14-25(32(30,31)15-17-4-2-1-3-5-17)13-19-10-11-20(26(19)21)22(28)23-12-16-6-8-18(24-29)9-7-16/h1-5,16,18-20,24,29H,6-15H2,(H,23,28)/t16-,18-,19-,20-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit the amidolytic activity of thrombin


Bioorg Med Chem Lett 11: 3161-4 (2001)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98601
PNG
((2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)...)
Show SMILES NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)NCCCC[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C44H72N8O15S/c45-13-16-60-18-20-62-22-24-64-26-28-66-29-27-65-25-23-63-21-19-61-17-15-49-41(55)33-67-32-40(54)48-14-5-4-8-38(43(56)50-30-35-9-11-37(12-10-35)42(46)47)51-44(57)39(31-53)52-68(58,59)34-36-6-2-1-3-7-36/h1-3,6-7,9-12,38-39,52-53H,4-5,8,13-34,45H2,(H3,46,47)(H,48,54)(H,49,55)(H,50,56)(H,51,57)/t38-,39+/m0/s1
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US Patent
1.40E+3 -33.3n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98598
PNG
((2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-o...)
Show SMILES NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccncc2)cc1
Show InChI InChI=1S/C19H24N6O5S/c20-18(21)15-3-1-13(2-4-15)9-23-17(27)10-24-19(28)16(11-26)25-31(29,30)12-14-5-7-22-8-6-14/h1-8,16,25-26H,9-12H2,(H3,20,21)(H,23,27)(H,24,28)/t16-/m1/s1
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US Patent
1.60E+3 -33.0n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98583
PNG
(4-[[(1R)-2-[[(1S)-2-[(4-carbamimidoylphenyl)methyl...)
Show SMILES C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccc(cc1)C(O)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H27N5O7S/c1-13(20(29)25-10-14-2-6-16(7-3-14)19(23)24)26-21(30)18(11-28)27-35(33,34)12-15-4-8-17(9-5-15)22(31)32/h2-9,13,18,27-28H,10-12H2,1H3,(H3,23,24)(H,25,29)(H,26,30)(H,31,32)/t13-,18+/m0/s1
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US Patent
2.30E+3 -32.1n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98589
PNG
((2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxy-pr...)
Show SMILES CC(O)[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H29N5O6S/c1-14(29)19(22(31)25-11-15-7-9-17(10-8-15)20(23)24)26-21(30)18(12-28)27-34(32,33)13-16-5-3-2-4-6-16/h2-10,14,18-19,27-29H,11-13H2,1H3,(H3,23,24)(H,25,31)(H,26,30)/t14?,18-,19+/m1/s1
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US Patent
4.00E+3 -30.7n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98581
PNG
(US8476306, 6.6 | methyl 2-[[(1R)-2-[[2-[(4-carbami...)
Show SMILES COC(=O)c1ccccc1CS(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H27N5O7S/c1-34-22(31)17-5-3-2-4-16(17)13-35(32,33)27-18(12-28)21(30)26-11-19(29)25-10-14-6-8-15(9-7-14)20(23)24/h2-9,18,27-28H,10-13H2,1H3,(H3,23,24)(H,25,29)(H,26,30)/t18-/m1/s1
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US Patent
4.00E+3 -30.7n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98593
PNG
(US8476306, 6.19 | methyl 4-[[(1R)-2-[[(1S)-2-[(4-c...)
Show SMILES COC(=O)c1ccc(CS(=O)(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)NCc2ccc(cc2)C(N)=N)cc1
Show InChI InChI=1S/C23H29N5O8S/c1-36-23(33)17-8-4-15(5-9-17)13-37(34,35)28-19(12-30)22(32)27-18(11-29)21(31)26-10-14-2-6-16(7-3-14)20(24)25/h2-9,18-19,28-30H,10-13H2,1H3,(H3,24,25)(H,26,31)(H,27,32)/t18-,19+/m0/s1
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US Patent
4.20E+3 -30.6n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98599
PNG
((2S)-6-amino-2-[[(2R)-2-(benzylsulfonylamino)-3-hy...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C24H34N6O5S/c25-13-5-4-8-20(23(32)28-14-17-9-11-19(12-10-17)22(26)27)29-24(33)21(15-31)30-36(34,35)16-18-6-2-1-3-7-18/h1-3,6-7,9-12,20-21,30-31H,4-5,8,13-16,25H2,(H3,26,27)(H,28,32)(H,29,33)/t20-,21+/m0/s1
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US Patent
4.30E+3 -30.5n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98600
PNG
((2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxy-pr...)
Show SMILES NC(N)=NCCC[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C24H34N8O5S/c25-21(26)18-10-8-16(9-11-18)13-30-22(34)19(7-4-12-29-24(27)28)31-23(35)20(14-33)32-38(36,37)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19-20,32-33H,4,7,12-15H2,(H3,25,26)(H,30,34)(H,31,35)(H4,27,28,29)/t19-,20+/m0/s1
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US Patent
4.70E+3 -30.3n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98596
PNG
((2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-o...)
Show SMILES NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H24FN5O5S/c21-16-7-3-14(4-8-16)12-32(30,31)26-17(11-27)20(29)25-10-18(28)24-9-13-1-5-15(6-2-13)19(22)23/h1-8,17,26-27H,9-12H2,(H3,22,23)(H,24,28)(H,25,29)/t17-/m1/s1
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US Patent
7.90E+3 -29.0n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98594
PNG
((2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-o...)
Show SMILES NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C20H24ClN5O5S/c21-16-7-3-14(4-8-16)12-32(30,31)26-17(11-27)20(29)25-10-18(28)24-9-13-1-5-15(6-2-13)19(22)23/h1-8,17,26-27H,9-12H2,(H3,22,23)(H,24,28)(H,25,29)/t17-/m1/s1
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7.90E+3 -29.0n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98595
PNG
((2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-o...)
Show SMILES Cc1ccc(CS(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N)cc1
Show InChI InChI=1S/C21H27N5O5S/c1-14-2-4-16(5-3-14)13-32(30,31)26-18(12-27)21(29)25-11-19(28)24-10-15-6-8-17(9-7-15)20(22)23/h2-9,18,26-27H,10-13H2,1H3,(H3,22,23)(H,24,28)(H,25,29)/t18-/m1/s1
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8.00E+3 -29.0n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98586
PNG
((2R)-2-[[4-(aminomethyl)phenyl]methylsulfonylamino...)
Show SMILES NCc1ccc(CS(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N)cc1
Show InChI InChI=1S/C21H28N6O5S/c22-9-14-1-3-16(4-2-14)13-33(31,32)27-18(12-28)21(30)26-11-19(29)25-10-15-5-7-17(8-6-15)20(23)24/h1-8,18,27-28H,9-13,22H2,(H3,23,24)(H,25,29)(H,26,30)/t18-/m1/s1
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US Patent
8.00E+3 -29.0n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98584
PNG
(3-[[(1R)-2-[[(1S)-2-[(4-carbamimidoylphenyl)methyl...)
Show SMILES C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H27N5O7S/c1-13(20(29)25-10-14-5-7-16(8-6-14)19(23)24)26-21(30)18(11-28)27-35(33,34)12-15-3-2-4-17(9-15)22(31)32/h2-9,13,18,27-28H,10-12H2,1H3,(H3,23,24)(H,25,29)(H,26,30)(H,31,32)/t13-,18+/m0/s1
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US Patent
8.30E+3 -28.9n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98597
PNG
((2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-o...)
Show SMILES NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C20H23Cl2N5O5S/c21-15-6-3-13(7-16(15)22)11-33(31,32)27-17(10-28)20(30)26-9-18(29)25-8-12-1-4-14(5-2-12)19(23)24/h1-7,17,27-28H,8-11H2,(H3,23,24)(H,25,29)(H,26,30)/t17-/m1/s1
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8.30E+3 -28.9n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98585
PNG
((2R)-N-[(1S)-2-[(4-carbamimidoylphenyl)methylamino...)
Show SMILES C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccc(cc1)C#N)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H26N6O5S/c1-14(21(30)26-11-16-6-8-18(9-7-16)20(24)25)27-22(31)19(12-29)28-34(32,33)13-17-4-2-15(10-23)3-5-17/h2-9,14,19,28-29H,11-13H2,1H3,(H3,24,25)(H,26,30)(H,27,31)/t14-,19+/m0/s1
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8.50E+3 -28.8n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98603
PNG
(3-amino-N-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamin...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C24H29N7O5S/c25-22(26)18-8-6-16(7-9-18)11-28-23(33)20(10-19-12-27-15-29-19)30-24(34)21(13-32)31-37(35,36)14-17-4-2-1-3-5-17/h1-9,12,15,20-21,31-32H,10-11,13-14H2,(H3,25,26)(H,27,29)(H,28,33)(H,30,34)/t20-,21-/m0/s1
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8.50E+3 -28.8n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98579
PNG
(US8476306, 6.4 | methyl 4-[[(1R)-2-[[2-[(4-carbami...)
Show SMILES COC(=O)c1ccc(CS(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N)cc1
Show InChI InChI=1S/C22H27N5O7S/c1-34-22(31)17-8-4-15(5-9-17)13-35(32,33)27-18(12-28)21(30)26-11-19(29)25-10-14-2-6-16(7-3-14)20(23)24/h2-9,18,27-28H,10-13H2,1H3,(H3,23,24)(H,25,29)(H,26,30)/t18-/m1/s1
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9.40E+3 -28.6n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98602
PNG
(3-amino-N-[4-[[2-[[(2R)-3-amino-2-(benzylsulfonyla...)
Show SMILES NC(CNS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C20H26N6O4S/c21-17(11-26-31(29,30)13-15-4-2-1-3-5-15)20(28)25-12-18(27)24-10-14-6-8-16(9-7-14)19(22)23/h1-9,17,26H,10-13,21H2,(H3,22,23)(H,24,27)(H,25,28)
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1.00E+4 -28.4n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM50107058
PNG
((6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-p...)
Show SMILES ONC(=N)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C23H27N5O5S/c24-22(26-31)18-8-6-16(7-9-18)12-25-23(30)20-11-10-19-13-27(14-21(29)28(19)20)34(32,33)15-17-4-2-1-3-5-17/h1-9,19-20,31H,10-15H2,(H2,24,26)(H,25,30)/t19-,20-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit the amidolytic activity of thrombin


Bioorg Med Chem Lett 11: 3161-4 (2001)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM50110015
PNG
(CHEMBL158936 | N-(BENZYLSULFONYL)SERYL-N~1~-{4-[AM...)
Show SMILES NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C20H25N5O5S/c21-19(22)16-8-6-14(7-9-16)10-23-18(27)11-24-20(28)17(12-26)25-31(29,30)13-15-4-2-1-3-5-15/h1-9,17,25-26H,10-13H2,(H3,21,22)(H,23,27)(H,24,28)/t17-/m1/s1
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1.30E+4 -27.8n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM50231520
PNG
((R)-N-[(S)-1-(4-carbamimidoyl-benzylcarbamoyl)-2-h...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C21H27N5O6S/c22-19(23)16-8-6-14(7-9-16)10-24-20(29)17(11-27)25-21(30)18(12-28)26-33(31,32)13-15-4-2-1-3-5-15/h1-9,17-18,26-28H,10-13H2,(H3,22,23)(H,24,29)(H,25,30)/t17-,18+/m0/s1
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1.40E+4 -27.6n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM50110015
PNG
(CHEMBL158936 | N-(BENZYLSULFONYL)SERYL-N~1~-{4-[AM...)
Show SMILES NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C20H25N5O5S/c21-19(22)16-8-6-14(7-9-16)10-23-18(27)11-24-20(28)17(12-26)25-31(29,30)13-15-4-2-1-3-5-15/h1-9,17,25-26H,10-13H2,(H3,21,22)(H,23,27)(H,24,28)/t17-/m1/s1
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4.20E+4 -24.9n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98582
PNG
(2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino...)
Show SMILES NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2C(O)=O)cc1
Show InChI InChI=1S/C21H25N5O7S/c22-19(23)14-7-5-13(6-8-14)9-24-18(28)10-25-20(29)17(11-27)26-34(32,33)12-15-3-1-2-4-16(15)21(30)31/h1-8,17,26-27H,9-12H2,(H3,22,23)(H,24,28)(H,25,29)(H,30,31)/t17-/m1/s1
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5.60E+4 -24.2n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98604
PNG
(2-[4-[[(1R)-2-[[2-[4-[(3-amino-4-methoxy-benzoyl)a...)
Show SMILES NC(=N)c1ccc(CNC(=O)CNC(=O)[C@H](CO)NS(=O)(=O)Cc2ccc(CC(O)=O)cc2)cc1
Show InChI InChI=1S/C22H27N5O7S/c23-21(24)17-7-5-15(6-8-17)10-25-19(29)11-26-22(32)18(12-28)27-35(33,34)13-16-3-1-14(2-4-16)9-20(30)31/h1-8,18,27-28H,9-13H2,(H3,23,24)(H,25,29)(H,26,32)(H,30,31)/t18-/m0/s1
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6.00E+4 -24.0n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98592
PNG
(4-[[(1R)-2-[[(1S)-2-[(4-carbamimidoylphenyl)methyl...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C22H27N5O8S/c23-19(24)15-5-1-13(2-6-15)9-25-20(30)17(10-28)26-21(31)18(11-29)27-36(34,35)12-14-3-7-16(8-4-14)22(32)33/h1-8,17-18,27-29H,9-12H2,(H3,23,24)(H,25,30)(H,26,31)(H,32,33)/t17-,18+/m0/s1
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1.20E+5 -22.3n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98578
PNG
(3-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino...)
Show SMILES NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C21H25N5O7S/c22-19(23)15-6-4-13(5-7-15)9-24-18(28)10-25-20(29)17(11-27)26-34(32,33)12-14-2-1-3-16(8-14)21(30)31/h1-8,17,26-27H,9-12H2,(H3,22,23)(H,24,28)(H,25,29)(H,30,31)/t17-/m1/s1
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1.50E+5 -21.8n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98580
PNG
(4-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino...)
Show SMILES NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C21H25N5O7S/c22-19(23)15-5-1-13(2-6-15)9-24-18(28)10-25-20(29)17(11-27)26-34(32,33)12-14-3-7-16(8-4-14)21(30)31/h1-8,17,26-27H,9-12H2,(H3,22,23)(H,24,28)(H,25,29)(H,30,31)/t17-/m1/s1
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US Patent
1.70E+5 -21.4n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM98591
PNG
(3-[[(1R)-2-[[(1S)-2-[(4-carbamimidoylphenyl)methyl...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C22H27N5O8S/c23-19(24)15-6-4-13(5-7-15)9-25-20(30)17(10-28)26-21(31)18(11-29)27-36(34,35)12-14-2-1-3-16(8-14)22(32)33/h1-8,17-18,27-29H,9-12H2,(H3,23,24)(H,25,30)(H,26,31)(H,32,33)/t17-,18+/m0/s1
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2.00E+5 -21.0n/an/an/an/an/an/a24



The Medicines Company

US Patent


Assay Description
Inhibition constant of the compound against Thrombin


US Patent US8476306 (2013)

More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM50228412
PNG
(CHEMBL393979 | methyl 1-(bis(4-acetamidophenoxy)ph...)
Show SMILES COC(=O)NC(Cc1ccc(cc1)N=C(N)N)P(=O)(Oc1ccc(NC(C)=O)cc1)Oc1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C27H31N6O7P/c1-17(34)30-20-8-12-23(13-9-20)39-41(37,40-24-14-10-21(11-15-24)31-18(2)35)25(33-27(36)38-3)16-19-4-6-22(7-5-19)32-26(28)29/h4-15,25H,16H2,1-3H3,(H,30,34)(H,31,35)(H,33,36)(H4,28,29,32)
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PubMed
n/an/a 4.50E+4n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of rat thrombin


Citation and Details
More data for this
Ligand-Target Pair
Thrombin


(Rattus norvegicus)
BDBM50228418
PNG
(CHEMBL393591 | methyl 1-(diphenoxyphosphoryl)-2-(4...)
Show SMILES COC(=O)NC(Cc1ccc(cc1)N=C(N)N)P(=O)(Oc1ccccc1)Oc1ccccc1
Show InChI InChI=1S/C23H25N4O5P/c1-30-23(28)27-21(16-17-12-14-18(15-13-17)26-22(24)25)33(29,31-19-8-4-2-5-9-19)32-20-10-6-3-7-11-20/h2-15,21H,16H2,1H3,(H,27,28)(H4,24,25,26)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of rat thrombin


Citation and Details
More data for this
Ligand-Target Pair