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Compile Data Set for Download or QSAR

Found 94 hits with Last Name = 'jhoti' and Initial = 'h'   
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
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM15131
PNG
(5-indazolyl pyridine 3 | 5-{5-[(2S)-2-amino-3-(1H-...)
Show SMILES Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1 |r|
Show InChI InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
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n/an/a 0.5n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Mol Biol 367: 882-94 (2007)


Article DOI: 10.1016/j.jmb.2007.01.004
BindingDB Entry DOI: 10.7270/Q29Z934H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM12588
PNG
((2R,3S)-3-({[5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)...)
Show SMILES COc1cc(C)c(c(C)c1C)S(=O)(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NCc1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1S/C28H33ClN6O4S/c1-18-12-27(39-4)19(2)20(3)28(18)40(37,38)32-16-26(36)24(13-21-8-6-5-7-9-21)30-15-22-14-23(29)10-11-25(22)35-17-31-33-34-35/h5-12,14,17,24,26,30,32,36H,13,15-16H2,1-4H3/t24-,26+/m0/s1
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n/an/a 1.40n/an/an/an/a8.022



Astex



Assay Description
The cleavage of the substrate was followed by monitoring the change in fluorescence at 460 nm (excitation at 365 nm) for 25 min at room temperature o...


J Med Chem 49: 1346-55 (2006)


Article DOI: 10.1021/jm050850v
BindingDB Entry DOI: 10.7270/Q20863J2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50041945
PNG
(1N-ethyl-2-benzylcarboxamido-2-[4-{2-[2-benzylcarb...)
Show SMILES CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1NC(C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C38H54N8O6S2/c1-7-39-31(49)27(43-25(47)21-23-15-11-9-12-16-23)35-45-29(37(3,4)53-35)33(51)41-19-20-42-34(52)30-38(5,6)54-36(46-30)28(32(50)40-8-2)44-26(48)22-24-17-13-10-14-18-24/h9-18,27-30,35-36,45-46H,7-8,19-22H2,1-6H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)/t27-,28-,29+,30?,35-,36-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease


J Med Chem 36: 3113-9 (1993)


BindingDB Entry DOI: 10.7270/Q2057F0C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM12589
PNG
((2R,3S)-3-({[5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NCc1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1S/C25H27ClN6O4S/c1-36-21-8-10-22(11-9-21)37(34,35)29-16-25(33)23(13-18-5-3-2-4-6-18)27-15-19-14-20(26)7-12-24(19)32-17-28-30-31-32/h2-12,14,17,23,25,27,29,33H,13,15-16H2,1H3/t23-,25+/m0/s1
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n/an/a 3.70n/an/an/an/a8.022



Astex



Assay Description
The cleavage of the substrate was followed by monitoring the change in fluorescence at 460 nm (excitation at 365 nm) for 25 min at room temperature o...


J Med Chem 49: 1346-55 (2006)


Article DOI: 10.1021/jm050850v
BindingDB Entry DOI: 10.7270/Q20863J2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50041946
PNG
(1N-(2,2,2-trifluoroethyl)-2-benzylcarboxamido-2-[4...)
Show SMILES CC1(C)S[C@@H](NC1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(F)(F)F)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(F)(F)F
Show InChI InChI=1S/C38H48F6N8O6S2/c1-35(2)27(51-33(59-35)25(29(55)47-19-37(39,40)41)49-23(53)17-21-11-7-5-8-12-21)31(57)45-15-16-46-32(58)28-36(3,4)60-34(52-28)26(30(56)48-20-38(42,43)44)50-24(54)18-22-13-9-6-10-14-22/h5-14,25-28,33-34,51-52H,15-20H2,1-4H3,(H,45,57)(H,46,58)(H,47,55)(H,48,56)(H,49,53)(H,50,54)/t25-,26-,27+,28?,33-,34-/m1/s1
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n/an/a 4.40n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease


J Med Chem 36: 3113-9 (1993)


BindingDB Entry DOI: 10.7270/Q2057F0C
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50041944
PNG
(1N-benzyl-2-[4-{3-[2-benzylcarbamoyl(benzylcarboxa...)
Show SMILES CC1(C)S[C@@H](NC1C(=O)NCC(O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C49H60N8O7S2/c1-48(2)40(56-46(65-48)38(42(61)50-27-33-21-13-7-14-22-33)54-36(59)25-31-17-9-5-10-18-31)44(63)52-29-35(58)30-53-45(64)41-49(3,4)66-47(57-41)39(43(62)51-28-34-23-15-8-16-24-34)55-37(60)26-32-19-11-6-12-20-32/h5-24,35,38-41,46-47,56-58H,25-30H2,1-4H3,(H,50,61)(H,51,62)(H,52,63)(H,53,64)(H,54,59)(H,55,60)/t35?,38-,39-,40+,41?,46-,47-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease


J Med Chem 36: 3113-9 (1993)


BindingDB Entry DOI: 10.7270/Q2057F0C
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50041949
PNG
(4N-{2-[5-ethylcarbamoyl(5-methyl-3-phenyl-4-isoxaz...)
Show SMILES CCNC(=O)[C@@H](NC(=O)c1c(C)onc1-c1ccccc1)[C@@H]1NC(C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2c(C)onc2-c2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C44H56N10O8S2/c1-9-45-37(57)31(49-35(55)27-23(3)61-53-29(27)25-17-13-11-14-18-25)41-51-33(43(5,6)63-41)39(59)47-21-22-48-40(60)34-44(7,8)64-42(52-34)32(38(58)46-10-2)50-36(56)28-24(4)62-54-30(28)26-19-15-12-16-20-26/h11-20,31-34,41-42,51-52H,9-10,21-22H2,1-8H3,(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,55)(H,50,56)/t31-,32-,33+,34?,41-,42-/m1/s1
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n/an/a 5.40n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease


J Med Chem 36: 3113-9 (1993)


BindingDB Entry DOI: 10.7270/Q2057F0C
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50041948
PNG
(4N-{2-[5-ethylcarbamoyl(2-phenylphenylcarboxamido)...)
Show SMILES CCNC(=O)[C@@H](NC(=O)c1ccccc1-c1ccccc1)[C@@H]1NC(C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C48H58N8O6S2/c1-7-49-41(59)35(53-39(57)33-25-17-15-23-31(33)29-19-11-9-12-20-29)45-55-37(47(3,4)63-45)43(61)51-27-28-52-44(62)38-48(5,6)64-46(56-38)36(42(60)50-8-2)54-40(58)34-26-18-16-24-32(34)30-21-13-10-14-22-30/h9-26,35-38,45-46,55-56H,7-8,27-28H2,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)/t35-,36-,37+,38?,45-,46-/m1/s1
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n/an/a 9.90n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease


J Med Chem 36: 3113-9 (1993)


BindingDB Entry DOI: 10.7270/Q2057F0C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078544
PNG
(3-[(3R,3aS,8aS)-1-Benzenesulfonyl-3-(4-carbamimido...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3S(=O)(=O)c3ccccc3)c2c1
Show InChI InChI=1S/C33H38N4O4S/c1-3-36(4-2)32(38)25-12-10-11-22(19-25)23-17-18-24-21-29-31(28(24)20-23)27(15-8-9-16-30(34)35)33(39)37(29)42(40,41)26-13-6-5-7-14-26/h5-7,10-14,17-20,27,29,31H,3-4,8-9,15-16,21H2,1-2H3,(H3,34,35)/t27-,29+,31+/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078554
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-6-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)N(C(=O)OC)C(=O)[C@@H]3CCCCC(N)=N
Show InChI InChI=1S/C29H36N4O4/c1-4-32(5-2)27(34)20-10-8-9-18(15-20)19-13-14-22-21(16-19)17-24-26(22)23(11-6-7-12-25(30)31)28(35)33(24)29(36)37-3/h8-10,13-16,23-24,26H,4-7,11-12,17H2,1-3H3,(H3,30,31)/t23-,24+,26-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))
BDBM15131
PNG
(5-indazolyl pyridine 3 | 5-{5-[(2S)-2-amino-3-(1H-...)
Show SMILES Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1 |r|
Show InChI InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
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n/an/a 27n/an/an/an/a7.222



Astex



Assay Description
The recombinant alpha catalytic subunit of bovine PKA was assayed with a peptide substrate and test compound in the presence of 40 uM ATP/ [gamma-33P...


J Mol Biol 367: 882-94 (2007)


Article DOI: 10.1016/j.jmb.2007.01.004
BindingDB Entry DOI: 10.7270/Q29Z934H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine protease 1


(Homo sapiens (Human))
BDBM50078554
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-6-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)N(C(=O)OC)C(=O)[C@@H]3CCCCC(N)=N
Show InChI InChI=1S/C29H36N4O4/c1-4-32(5-2)27(34)20-10-8-9-18(15-20)19-13-14-22-21(16-19)17-24-26(22)23(11-6-7-12-25(30)31)28(35)33(24)29(36)37-3/h8-10,13-16,23-24,26H,4-7,11-12,17H2,1-3H3,(H3,30,31)/t23-,24+,26-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078553
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)OC)c2c1
Show InChI InChI=1S/C29H36N4O4/c1-4-32(5-2)27(34)21-10-8-9-18(15-21)19-13-14-20-17-24-26(23(20)16-19)22(11-6-7-12-25(30)31)28(35)33(24)29(36)37-3/h8-10,13-16,22,24,26H,4-7,11-12,17H2,1-3H3,(H3,30,31)/t22-,24+,26+/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM13344
PNG
(N-[4-Chloro-3-(3-pyridinyloxymethyl)phenyl]-3-fluo...)
Show SMILES Fc1cc(cc(c1)C(=O)Nc1ccc(Cl)c(COc2cccnc2)c1)N1CCOCC1
Show InChI InChI=1S/C23H21ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-14H,6-9,15H2,(H,27,29)
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n/an/a 65n/an/an/an/a7.422



Astex



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-33P] lab...


J Med Chem 48: 414-26 (2005)


Article DOI: 10.1021/jm049575n
BindingDB Entry DOI: 10.7270/Q26M352S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine protease 1


(Homo sapiens (Human))
BDBM50078544
PNG
(3-[(3R,3aS,8aS)-1-Benzenesulfonyl-3-(4-carbamimido...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3S(=O)(=O)c3ccccc3)c2c1
Show InChI InChI=1S/C33H38N4O4S/c1-3-36(4-2)32(38)25-12-10-11-22(19-25)23-17-18-24-21-29-31(28(24)20-23)27(15-8-9-16-30(34)35)33(39)37(29)42(40,41)26-13-6-5-7-14-26/h5-7,10-14,17-20,27,29,31H,3-4,8-9,15-16,21H2,1-2H3,(H3,34,35)/t27-,29+,31+/m1/s1
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n/an/a 66n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50078544
PNG
(3-[(3R,3aS,8aS)-1-Benzenesulfonyl-3-(4-carbamimido...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3S(=O)(=O)c3ccccc3)c2c1
Show InChI InChI=1S/C33H38N4O4S/c1-3-36(4-2)32(38)25-12-10-11-22(19-25)23-17-18-24-21-29-31(28(24)20-23)27(15-8-9-16-30(34)35)33(39)37(29)42(40,41)26-13-6-5-7-14-26/h5-7,10-14,17-20,27,29,31H,3-4,8-9,15-16,21H2,1-2H3,(H3,34,35)/t27-,29+,31+/m1/s1
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n/an/a 74n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Genome polyprotein [1658-1692]


(Hepatitis C virus)
BDBM92629
PNG
((3S)-3-{[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl...)
Show SMILES CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F |r|
Show InChI InChI=1S/C19H22ClFN2O2/c1-3-16(23-12(2)11-17(22)24)14-9-10-15(20)19(18(14)21)25-13-7-5-4-6-8-13/h4-10,12,16,23H,3,11H2,1-2H3,(H2,22,24)/t12-,16+/m0/s1
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n/an/a 100 62n/an/an/an/a25



Astex Pharmaceuticals



Assay Description
The protease activity of the full-length NS3-NS4a and the protease domain were measured using a FRET-based assay using a peptide substrate derived fr...


Nat Chem Biol 8: 920-5 (2012)


Article DOI: 10.1038/nchembio.1081
BindingDB Entry DOI: 10.7270/Q26Q1VVN
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50078554
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-6-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)N(C(=O)OC)C(=O)[C@@H]3CCCCC(N)=N
Show InChI InChI=1S/C29H36N4O4/c1-4-32(5-2)27(34)20-10-8-9-18(15-20)19-13-14-22-21(16-19)17-24-26(22)23(11-6-7-12-25(30)31)28(35)33(24)29(36)37-3/h8-10,13-16,23-24,26H,4-7,11-12,17H2,1-3H3,(H3,30,31)/t23-,24+,26-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078552
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)OCCCc3ccccc3)c2c1
Show InChI InChI=1S/C37H44N4O4/c1-3-40(4-2)35(42)29-16-10-15-26(22-29)27-19-20-28-24-32-34(31(28)23-27)30(17-8-9-18-33(38)39)36(43)41(32)37(44)45-21-11-14-25-12-6-5-7-13-25/h5-7,10,12-13,15-16,19-20,22-23,30,32,34H,3-4,8-9,11,14,17-18,21,24H2,1-2H3,(H3,38,39)/t30-,32+,34+/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))
BDBM16222
PNG
(CCT077373 | N-[2-({2-[(4-chlorobenzyl)oxy]ethyl}am...)
Show SMILES Clc1ccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
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n/an/a 170n/an/an/an/a7.222



Astex



Assay Description
The recombinant alpha catalytic subunit of bovine PKA was assayed with a peptide substrate and test compound in the presence of 40 uM ATP/ [gamma-33P...


J Mol Biol 367: 882-94 (2007)


Article DOI: 10.1016/j.jmb.2007.01.004
BindingDB Entry DOI: 10.7270/Q29Z934H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM13354
PNG
(3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-(4-chl...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1ccccc1
Show InChI InChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)
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n/an/a 196n/an/an/an/a7.422



Astex



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-33P] lab...


J Med Chem 48: 414-26 (2005)


Article DOI: 10.1021/jm049575n
BindingDB Entry DOI: 10.7270/Q26M352S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM12587
PNG
((2R,3S)-3-{[(3-chlorophenyl)methyl]amino}-2-hydrox...)
Show SMILES COc1cc(C)c(c(C)c1C)S(=O)(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H33ClN2O4S/c1-18-13-26(34-4)19(2)20(3)27(18)35(32,33)30-17-25(31)24(15-21-9-6-5-7-10-21)29-16-22-11-8-12-23(28)14-22/h5-14,24-25,29-31H,15-17H2,1-4H3/t24-,25+/m0/s1
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n/an/a 220n/an/an/an/a8.022



Astex



Assay Description
The cleavage of the substrate was followed by monitoring the change in fluorescence at 460 nm (excitation at 365 nm) for 25 min at room temperature o...


J Med Chem 49: 1346-55 (2006)


Article DOI: 10.1021/jm050850v
BindingDB Entry DOI: 10.7270/Q20863J2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAC-beta serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16222
PNG
(CCT077373 | N-[2-({2-[(4-chlorobenzyl)oxy]ethyl}am...)
Show SMILES Clc1ccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
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n/an/a 230n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Mol Biol 367: 882-94 (2007)


Article DOI: 10.1016/j.jmb.2007.01.004
BindingDB Entry DOI: 10.7270/Q29Z934H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 290n/an/an/an/a7.422



Astex



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-33P] lab...


J Med Chem 48: 414-26 (2005)


Article DOI: 10.1021/jm049575n
BindingDB Entry DOI: 10.7270/Q26M352S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM13353
PNG
(3-fluoro-5-(morpholin-4-yl)-N-{1-[2-(pyridin-4-yl)...)
Show SMILES Fc1cc(cc(c1)C(=O)Nc1ccc2ccn(CCc3ccncc3)c2c1)N1CCOCC1
Show InChI InChI=1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)
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n/an/a 340n/an/an/an/a7.422



Astex



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-33P] lab...


J Med Chem 48: 414-26 (2005)


Article DOI: 10.1021/jm049575n
BindingDB Entry DOI: 10.7270/Q26M352S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM13345
PNG
(1-(5-tert-Butyl-2H-pyrazol-3-yl)-3-[4-chloro-3-(py...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)[nH]n1
Show InChI InChI=1S/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27)
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n/an/a 350n/an/an/an/a7.422



Astex



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-33P] lab...


J Med Chem 48: 414-26 (2005)


Article DOI: 10.1021/jm049575n
BindingDB Entry DOI: 10.7270/Q26M352S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50078556
PNG
(3-[(3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-2-oxo-1-...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)CC)c2c1
Show InChI InChI=1S/C30H38N4O3/c1-4-27(35)34-25-18-21-15-14-20(19-10-9-11-22(16-19)29(36)33(5-2)6-3)17-24(21)28(25)23(30(34)37)12-7-8-13-26(31)32/h9-11,14-17,23,25,28H,4-8,12-13,18H2,1-3H3,(H3,31,32)/t23-,25+,28+/m1/s1
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n/an/a 380n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50041947
PNG
(4N-{2-[5-ethylcarbamoyl(phenylcarboxamido)methyl-2...)
Show SMILES CCNC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]1NC(C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C36H50N8O6S2/c1-7-37-29(47)23(41-27(45)21-15-11-9-12-16-21)33-43-25(35(3,4)51-33)31(49)39-19-20-40-32(50)26-36(5,6)52-34(44-26)24(30(48)38-8-2)42-28(46)22-17-13-10-14-18-22/h9-18,23-26,33-34,43-44H,7-8,19-20H2,1-6H3,(H,37,47)(H,38,48)(H,39,49)(H,40,50)(H,41,45)(H,42,46)/t23-,24-,25+,26?,33-,34-/m1/s1
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n/an/a 390n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease


J Med Chem 36: 3113-9 (1993)


BindingDB Entry DOI: 10.7270/Q2057F0C
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50041950
PNG
(1N-benzyl-2-[4-{3-[2-benzylcarbamoyl(benzylcarboxa...)
Show SMILES CC1(C)S[C@@H](NC1C(=O)NCCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C49H60N8O6S2/c1-48(2)40(56-46(64-48)38(42(60)52-30-34-22-13-7-14-23-34)54-36(58)28-32-18-9-5-10-19-32)44(62)50-26-17-27-51-45(63)41-49(3,4)65-47(57-41)39(43(61)53-31-35-24-15-8-16-25-35)55-37(59)29-33-20-11-6-12-21-33/h5-16,18-25,38-41,46-47,56-57H,17,26-31H2,1-4H3,(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H,54,58)(H,55,59)/t38-,39-,40+,41?,46-,47-/m1/s1
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n/an/a 540n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease


J Med Chem 36: 3113-9 (1993)


BindingDB Entry DOI: 10.7270/Q2057F0C
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50078557
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-6-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)N(C(=O)OCCCc1ccccc1)C(=O)[C@@H]3CCCCC(N)=N
Show InChI InChI=1S/C37H44N4O4/c1-3-40(4-2)35(42)28-16-10-15-26(22-28)27-19-20-30-29(23-27)24-32-34(30)31(17-8-9-18-33(38)39)36(43)41(32)37(44)45-21-11-14-25-12-6-5-7-13-25/h5-7,10,12-13,15-16,19-20,22-23,31-32,34H,3-4,8-9,11,14,17-18,21,24H2,1-2H3,(H3,38,39)/t31-,32+,34-/m1/s1
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n/an/a 620n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM13351
PNG
(3-fluoro-5-(morpholin-4-yl)-N-{3-[2-(pyridin-4-yl)...)
Show SMILES Fc1cc(cc(c1)C(=O)Nc1ccc2[nH]cc(CCc3ccncc3)c2c1)N1CCOCC1
Show InChI InChI=1S/C26H25FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-8,13-17,29H,1-2,9-12H2,(H,30,32)
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n/an/a 630n/an/an/an/a7.422



Astex



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-33P] lab...


J Med Chem 48: 414-26 (2005)


Article DOI: 10.1021/jm049575n
BindingDB Entry DOI: 10.7270/Q26M352S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50078557
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-6-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)N(C(=O)OCCCc1ccccc1)C(=O)[C@@H]3CCCCC(N)=N
Show InChI InChI=1S/C37H44N4O4/c1-3-40(4-2)35(42)28-16-10-15-26(22-28)27-19-20-30-29(23-27)24-32-34(30)31(17-8-9-18-33(38)39)36(43)41(32)37(44)45-21-11-14-25-12-6-5-7-13-25/h5-7,10,12-13,15-16,19-20,22-23,31-32,34H,3-4,8-9,11,14,17-18,21,24H2,1-2H3,(H3,38,39)/t31-,32+,34-/m1/s1
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n/an/a 660n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Genome polyprotein [1658-1692]


(Hepatitis C virus)
BDBM92628
PNG
((1R)-1-(2,4-difluoro-3-phenoxyphenyl)propan-1-amin...)
Show SMILES CC[C@@H](N)c1ccc(Cl)c(Oc2ccccc2)c1F |r|
Show InChI InChI=1S/C15H15ClFNO/c1-2-13(18)11-8-9-12(16)15(14(11)17)19-10-6-4-3-5-7-10/h3-9,13H,2,18H2,1H3/t13-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/a25



Astex Pharmaceuticals



Assay Description
The protease activity of the full-length NS3-NS4a and the protease domain were measured using a FRET-based assay using a peptide substrate derived fr...


Nat Chem Biol 8: 920-5 (2012)


Article DOI: 10.1038/nchembio.1081
BindingDB Entry DOI: 10.7270/Q26Q1VVN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM13349
PNG
(2-({4-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-yl}amino...)
Show SMILES CC(C)(CO)Nc1nccc(CCc2c[nH]c3ccccc23)n1
Show InChI InChI=1S/C18H22N4O/c1-18(2,12-23)22-17-19-10-9-14(21-17)8-7-13-11-20-16-6-4-3-5-15(13)16/h3-6,9-11,20,23H,7-8,12H2,1-2H3,(H,19,21,22)
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n/an/a 1.50E+3n/an/an/an/a7.422



Astex



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-33P] lab...


J Med Chem 48: 414-26 (2005)


Article DOI: 10.1021/jm049575n
BindingDB Entry DOI: 10.7270/Q26M352S
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50078551
PNG
(CHEMBL46365 | [(3R,3aS,8aS)-3-(4-Carbamimidoyl-but...)
Show SMILES CCOP(=O)(OCC)N1[C@H]2Cc3cc(ccc3[C@@H]2[C@@H](CCCCC(N)=N)C1=O)-c1cccc(c1)C(=O)N(CC)CC
Show InChI InChI=1S/C31H43N4O5P/c1-5-34(6-2)30(36)23-13-11-12-21(18-23)22-16-17-25-24(19-22)20-27-29(25)26(14-9-10-15-28(32)33)31(37)35(27)41(38,39-7-3)40-8-4/h11-13,16-19,26-27,29H,5-10,14-15,20H2,1-4H3,(H3,32,33)/t26-,27+,29-/m1/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50078549
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-6-(3-diethy...)
Show SMILES CCNC(=O)N1[C@H]2Cc3cc(ccc3[C@@H]2[C@@H](CCCCC(N)=N)C1=O)-c1cccc(c1)C(=O)N(CC)CC
Show InChI InChI=1S/C30H39N5O3/c1-4-33-30(38)35-25-18-22-17-20(19-10-9-11-21(16-19)28(36)34(5-2)6-3)14-15-23(22)27(25)24(29(35)37)12-7-8-13-26(31)32/h9-11,14-17,24-25,27H,4-8,12-13,18H2,1-3H3,(H3,31,32)(H,33,38)/t24-,25+,27-/m1/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50078553
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)OC)c2c1
Show InChI InChI=1S/C29H36N4O4/c1-4-32(5-2)27(34)21-10-8-9-18(15-21)19-13-14-20-17-24-26(23(20)16-19)22(11-6-7-12-25(30)31)28(35)33(24)29(36)37-3/h8-10,13-16,22,24,26H,4-7,11-12,17H2,1-3H3,(H3,30,31)/t22-,24+,26+/m1/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50078553
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)OC)c2c1
Show InChI InChI=1S/C29H36N4O4/c1-4-32(5-2)27(34)21-10-8-9-18(15-21)19-13-14-20-17-24-26(23(20)16-19)22(11-6-7-12-25(30)31)28(35)33(24)29(36)37-3/h8-10,13-16,22,24,26H,4-7,11-12,17H2,1-3H3,(H3,30,31)/t22-,24+,26+/m1/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50078552
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)OCCCc3ccccc3)c2c1
Show InChI InChI=1S/C37H44N4O4/c1-3-40(4-2)35(42)29-16-10-15-26(22-29)27-19-20-28-24-32-34(31(28)23-27)30(17-8-9-18-33(38)39)36(43)41(32)37(44)45-21-11-14-25-12-6-5-7-13-25/h5-7,10,12-13,15-16,19-20,22-23,30,32,34H,3-4,8-9,11,14,17-18,21,24H2,1-2H3,(H3,38,39)/t30-,32+,34+/m1/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078546
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCNC(=O)N1[C@H]2Cc3ccc(cc3[C@@H]2[C@@H](CCCCC(N)=N)C1=O)-c1cccc(c1)C(=O)N(CC)CC
Show InChI InChI=1S/C30H39N5O3/c1-4-33-30(38)35-25-18-21-15-14-20(19-10-9-11-22(16-19)28(36)34(5-2)6-3)17-24(21)27(25)23(29(35)37)12-7-8-13-26(31)32/h9-11,14-17,23,25,27H,4-8,12-13,18H2,1-3H3,(H3,31,32)(H,33,38)/t23-,25+,27+/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078551
PNG
(CHEMBL46365 | [(3R,3aS,8aS)-3-(4-Carbamimidoyl-but...)
Show SMILES CCOP(=O)(OCC)N1[C@H]2Cc3cc(ccc3[C@@H]2[C@@H](CCCCC(N)=N)C1=O)-c1cccc(c1)C(=O)N(CC)CC
Show InChI InChI=1S/C31H43N4O5P/c1-5-34(6-2)30(36)23-13-11-12-21(18-23)22-16-17-25-24(19-22)20-27-29(25)26(14-9-10-15-28(32)33)31(37)35(27)41(38,39-7-3)40-8-4/h11-13,16-19,26-27,29H,5-10,14-15,20H2,1-4H3,(H3,32,33)/t26-,27+,29-/m1/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50078557
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-6-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)N(C(=O)OCCCc1ccccc1)C(=O)[C@@H]3CCCCC(N)=N
Show InChI InChI=1S/C37H44N4O4/c1-3-40(4-2)35(42)28-16-10-15-26(22-28)27-19-20-30-29(23-27)24-32-34(30)31(17-8-9-18-33(38)39)36(43)41(32)37(44)45-21-11-14-25-12-6-5-7-13-25/h5-7,10,12-13,15-16,19-20,22-23,31-32,34H,3-4,8-9,11,14,17-18,21,24H2,1-2H3,(H3,38,39)/t31-,32+,34-/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50078552
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)OCCCc3ccccc3)c2c1
Show InChI InChI=1S/C37H44N4O4/c1-3-40(4-2)35(42)29-16-10-15-26(22-29)27-19-20-28-24-32-34(31(28)23-27)30(17-8-9-18-33(38)39)36(43)41(32)37(44)45-21-11-14-25-12-6-5-7-13-25/h5-7,10,12-13,15-16,19-20,22-23,30,32,34H,3-4,8-9,11,14,17-18,21,24H2,1-2H3,(H3,38,39)/t30-,32+,34+/m1/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078560
PNG
((1S,2R,4aR,6aS,6bS,7R,9aR,10aS)-2-Acetoxy-1,4a,6a,...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6](=O)-[#6]-[#6@@H]-1-[#6@@H]2-[#6@@H](-[#6][C@]3([#6])[#6]-4=[#6]-[#6]-[#6]5[C@]([#6])([#6]-[#6]-[#6@@H](-[#8]-[#6](-[#6])=O)[C@@]5([#6])[#6](-[#8])=O)[#6]-4-[#6]-[#6][C@@]23[#6])-[#8]-[#6]-1=O |t:13|
Show InChI InChI=1S/C32H44O7/c1-17(2)14-19(34)15-20-26-23(39-27(20)35)16-31(6)22-8-9-24-29(4,21(22)10-13-30(26,31)5)12-11-25(38-18(3)33)32(24,7)28(36)37/h8,14,20-21,23-26H,9-13,15-16H2,1-7H3,(H,36,37)/t20-,21?,23-,24?,25-,26-,29-,30+,31-,32+/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078548
PNG
(3-[(3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-2-oxo-1-...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)N(CCCCCc1ccccc1)C(=O)[C@@H]3CCCCC(N)=N
Show InChI InChI=1S/C38H48N4O2/c1-3-41(4-2)37(43)30-18-13-17-28(24-30)29-21-22-32-31(25-29)26-34-36(32)33(19-10-11-20-35(39)40)38(44)42(34)23-12-6-9-16-27-14-7-5-8-15-27/h5,7-8,13-15,17-18,21-22,24-25,33-34,36H,3-4,6,9-12,16,19-20,23,26H2,1-2H3,(H3,39,40)/t33-,34+,36-/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078547
PNG
(3-[(3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-2-oxo-1-...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3CCCCCc3ccccc3)c2c1
Show InChI InChI=1S/C38H48N4O2/c1-3-41(4-2)37(43)31-18-13-17-28(24-31)29-21-22-30-26-34-36(33(30)25-29)32(19-10-11-20-35(39)40)38(44)42(34)23-12-6-9-16-27-14-7-5-8-15-27/h5,7-8,13-15,17-18,21-22,24-25,32,34,36H,3-4,6,9-12,16,19-20,23,26H2,1-2H3,(H3,39,40)/t32-,34+,36+/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50078549
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-6-(3-diethy...)
Show SMILES CCNC(=O)N1[C@H]2Cc3cc(ccc3[C@@H]2[C@@H](CCCCC(N)=N)C1=O)-c1cccc(c1)C(=O)N(CC)CC
Show InChI InChI=1S/C30H39N5O3/c1-4-33-30(38)35-25-18-22-17-20(19-10-9-11-21(16-19)28(36)34(5-2)6-3)14-15-23(22)27(25)24(29(35)37)12-7-8-13-26(31)32/h9-11,14-17,24-25,27H,4-8,12-13,18H2,1-3H3,(H3,31,32)(H,33,38)/t24-,25+,27-/m1/s1
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n/an/a 5.60E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078549
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-6-(3-diethy...)
Show SMILES CCNC(=O)N1[C@H]2Cc3cc(ccc3[C@@H]2[C@@H](CCCCC(N)=N)C1=O)-c1cccc(c1)C(=O)N(CC)CC
Show InChI InChI=1S/C30H39N5O3/c1-4-33-30(38)35-25-18-22-17-20(19-10-9-11-21(16-19)28(36)34(5-2)6-3)14-15-23(22)27(25)24(29(35)37)12-7-8-13-26(31)32/h9-11,14-17,24-25,27H,4-8,12-13,18H2,1-3H3,(H3,31,32)(H,33,38)/t24-,25+,27-/m1/s1
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n/an/a 5.60E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50078556
PNG
(3-[(3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-2-oxo-1-...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)CC)c2c1
Show InChI InChI=1S/C30H38N4O3/c1-4-27(35)34-25-18-21-15-14-20(19-10-9-11-22(16-19)29(36)33(5-2)6-3)17-24(21)28(25)23(30(34)37)12-7-8-13-26(31)32/h9-11,14-17,23,25,28H,4-8,12-13,18H2,1-3H3,(H3,31,32)/t23-,25+,28+/m1/s1
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n/an/a 8.30E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50078548
PNG
(3-[(3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-2-oxo-1-...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)N(CCCCCc1ccccc1)C(=O)[C@@H]3CCCCC(N)=N
Show InChI InChI=1S/C38H48N4O2/c1-3-41(4-2)37(43)30-18-13-17-28(24-30)29-21-22-32-31(25-29)26-34-36(32)33(19-10-11-20-35(39)40)38(44)42(34)23-12-6-9-16-27-14-7-5-8-15-27/h5,7-8,13-15,17-18,21-22,24-25,33-34,36H,3-4,6,9-12,16,19-20,23,26H2,1-2H3,(H3,39,40)/t33-,34+,36-/m1/s1
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n/an/a 8.40E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
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