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Compile Data Set for Download or QSAR

Found 1102 hits with Last Name = 'ahn' 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
Prothrombin


(Homo sapiens (Human))
BDBM50126528
PNG
(2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...)
Show SMILES COC(=O)C(CSc1ccc(Br)cc1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O
Show InChI InChI=1S/C24H30BrN5O5S/c1-35-22(32)20(14-36-18-10-6-16(25)7-11-18)29-23(33)28-12-2-3-19(30(28)24(29)34)21(31)27-13-15-4-8-17(26)9-5-15/h2-3,6-7,10-11,15,17,19-20H,4-5,8-9,12-14,26H2,1H3,(H,27,31)/t15-,17-,19?,20?
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0.0230n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00155-0
BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50076227
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C30H42N8O3/c31-29(32)35-16-7-12-24(26(39)28(41)34-17-13-22-8-3-1-4-9-22)36-27(40)25-14-18-37-19-15-30(33,21-38(25)37)20-23-10-5-2-6-11-23/h1-6,8-11,24-25H,7,12-21,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t24-,25-,30+/m0/s1
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0.0270n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against trypsin.


J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071565
PNG
(2-(2,2-Diphenyl-ethyl)-7-methyl-1,3-dioxo-2,3,5,8-...)
Show SMILES CC1=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc2ccc(cc2)C(N)=O)n2n(C1)c(=O)n(CC(c1ccccc1)c1ccccc1)c2=O
Show InChI InChI=1S/C38H43N7O6/c1-25-22-32(35(48)42-31(14-8-9-20-39)33(46)36(49)41-21-19-26-15-17-29(18-16-26)34(40)47)45-38(51)43(37(50)44(45)23-25)24-30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-13,15-18,22,30-32H,8-9,14,19-21,23-24,39H2,1H3,(H2,40,47)(H,41,49)(H,42,48)
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0.0350n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin


Bioorg Med Chem Lett 8: 2321-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00420-x
BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50126525
PNG
(2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...)
Show SMILES Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSc1ccc(Cl)cc1)C(=O)OC1CCCCC1)c2=O
Show InChI InChI=1S/C29H33ClN6O5S/c1-18-19(9-14-25(31)33-18)16-32-26(37)23-8-5-15-34-28(39)35(29(40)36(23)34)24(17-42-22-12-10-20(30)11-13-22)27(38)41-21-6-3-2-4-7-21/h5,8-14,21,23-24H,2-4,6-7,15-17H2,1H3,(H2,31,33)(H,32,37)
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0.0570n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00155-0
BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076227
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C30H42N8O3/c31-29(32)35-16-7-12-24(26(39)28(41)34-17-13-22-8-3-1-4-9-22)36-27(40)25-14-18-37-19-15-30(33,21-38(25)37)20-23-10-5-2-6-11-23/h1-6,8-11,24-25H,7,12-21,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t24-,25-,30+/m0/s1
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0.0710n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.


J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076224
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C29H40N8O3/c30-28(31)33-15-7-12-23(25(38)27(40)34-19-22-10-5-2-6-11-22)35-26(39)24-13-16-36-17-14-29(32,20-37(24)36)18-21-8-3-1-4-9-21/h1-6,8-11,23-24H,7,12-20,32H2,(H,34,40)(H,35,39)(H4,30,31,33)/t23-,24-,29+/m0/s1
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0.0730n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.


J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50076224
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C29H40N8O3/c30-28(31)33-15-7-12-23(25(38)27(40)34-19-22-10-5-2-6-11-22)35-26(39)24-13-16-36-17-14-29(32,20-37(24)36)18-21-8-3-1-4-9-21/h1-6,8-11,23-24H,7,12-20,32H2,(H,34,40)(H,35,39)(H4,30,31,33)/t23-,24-,29+/m0/s1
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0.0730n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against trypsin.


J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50126521
PNG
(2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...)
Show SMILES CC(C)OC(=O)C(CSc1ccc(Br)cc1)n1c(=O)n2CC=CC(C(=O)NCc3ccc(N)nc3C)n2c1=O
Show InChI InChI=1S/C26H29BrN6O5S/c1-15(2)38-24(35)21(14-39-19-9-7-18(27)8-10-19)32-25(36)31-12-4-5-20(33(31)26(32)37)23(34)29-13-17-6-11-22(28)30-16(17)3/h4-11,15,20-21H,12-14H2,1-3H3,(H2,28,30)(H,29,34)
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0.0870n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00155-0
BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071575
PNG
(2,2-Dibutyl-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-...)
Show SMILES CCCCC1(CCCC)C(=O)N2CC(C)=CC(N2C1=O)C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O
Show InChI InChI=1S/C33H48N6O6/c1-4-6-16-33(17-7-5-2)31(44)38-21-22(3)20-26(39(38)32(33)45)29(42)37-25(10-8-9-18-34)27(40)30(43)36-19-15-23-11-13-24(14-12-23)28(35)41/h11-14,20,25-26H,4-10,15-19,21,34H2,1-3H3,(H2,35,41)(H,36,43)(H,37,42)
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0.200n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin


Bioorg Med Chem Lett 8: 2321-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00420-x
BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50076219
PNG
((3S,6R)-6-Amino-6-benzyl-octahydro-indolizine-3-ca...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O2S/c30-28(31)33-16-6-10-22(25(37)27-35-21-9-4-5-11-24(21)39-27)34-26(38)23-13-12-20-14-15-29(32,18-36(20)23)17-19-7-2-1-3-8-19/h1-5,7-9,11,20,22-23H,6,10,12-18,32H2,(H,34,38)(H4,30,31,33)/t20?,22-,23-,29+/m0/s1
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0.230n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against trypsin.


J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50126508
PNG
(2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...)
Show SMILES COC(=O)C(CSc1ccc(Cl)c(Cl)c1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O
Show InChI InChI=1S/C24H29Cl2N5O5S/c1-36-22(33)20(13-37-16-8-9-17(25)18(26)11-16)30-23(34)29-10-2-3-19(31(29)24(30)35)21(32)28-12-14-4-6-15(27)7-5-14/h2-3,8-9,11,14-15,19-20H,4-7,10,12-13,27H2,1H3,(H,28,32)/t14-,15-,19?,20?
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0.240n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00155-0
BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50126520
PNG
(2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...)
Show SMILES CCOC(=O)C(CSc1ccc(Br)cc1)n1c(=O)n2CC=CC(C(=O)NCc3ccc(N)nc3C)n2c1=O
Show InChI InChI=1S/C25H27BrN6O5S/c1-3-37-23(34)20(14-38-18-9-7-17(26)8-10-18)31-24(35)30-12-4-5-19(32(30)25(31)36)22(33)28-13-16-6-11-21(27)29-15(16)2/h4-11,19-20H,3,12-14H2,1-2H3,(H2,27,29)(H,28,33)
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0.270n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00155-0
BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50071570
PNG
(8-Isobutyl-2-(4-methoxy-phenyl)-1,3-dioxo-2,3,5,8-...)
Show SMILES COc1ccc(cc1)-n1c(=O)n2C(CC(C)C)C=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(cc3)C(N)=O)n2c1=O
Show InChI InChI=1S/C34H43N7O7/c1-21(2)20-25-13-16-28(41-34(47)39(33(46)40(25)41)24-11-14-26(48-3)15-12-24)31(44)38-27(6-4-5-18-35)29(42)32(45)37-19-17-22-7-9-23(10-8-22)30(36)43/h7-16,21,25,27-28H,4-6,17-20,35H2,1-3H3,(H2,36,43)(H,37,45)(H,38,44)
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0.280n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the trypsin enzyme


Bioorg Med Chem Lett 8: 2321-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00420-x
BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071573
PNG
(2-(2,2-Diphenyl-ethyl)-1,3-dioxo-2,3,5,8-tetrahydr...)
Show SMILES NCCCCC(NC(=O)C1C=CCn2n1c(=O)n(CC(c1ccccc1)c1ccccc1)c2=O)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O
Show InChI InChI=1S/C37H41N7O6/c38-21-8-7-14-30(32(45)35(48)40-22-20-25-16-18-28(19-17-25)33(39)46)41-34(47)31-15-9-23-43-36(49)42(37(50)44(31)43)24-29(26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-6,9-13,15-19,29-31H,7-8,14,20-24,38H2,(H2,39,46)(H,40,48)(H,41,47)
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0.300n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin


Bioorg Med Chem Lett 8: 2321-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00420-x
BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076223
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCCc1ccc(Cl)cc1
Show InChI InChI=1S/C30H41ClN8O3/c31-23-10-8-21(9-11-23)12-16-35-28(42)26(40)24(7-4-15-36-29(32)33)37-27(41)25-13-17-38-18-14-30(34,20-39(25)38)19-22-5-2-1-3-6-22/h1-3,5-6,8-11,24-25H,4,7,12-20,34H2,(H,35,42)(H,37,41)(H4,32,33,36)/t24-,25-,30+/m0/s1
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0.310n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.


J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50126526
PNG
(2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...)
Show SMILES COC(=O)C(CSc1ccc(Cl)cc1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O
Show InChI InChI=1S/C24H30ClN5O5S/c1-35-22(32)20(14-36-18-10-6-16(25)7-11-18)29-23(33)28-12-2-3-19(30(28)24(29)34)21(31)27-13-15-4-8-17(26)9-5-15/h2-3,6-7,10-11,15,17,19-20H,4-5,8-9,12-14,26H2,1H3,(H,27,31)/t15-,17-,19?,20?
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0.320n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00155-0
BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50323737
PNG
(CHEMBL1213687 | N-((2S)-1-((2S)-6-amino-1-(4-(6-me...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)[C@@H](C)CC
Show InChI InChI=1S/C59H87N9O9/c1-10-12-29-61-52(70)36-51(69)48(32-37(3)4)66-59(75)53(39(7)11-2)68-56(72)42-22-26-45(27-23-42)77-44-24-20-41(21-25-44)55(71)67-50(33-38(5)6)58(74)65-47(19-13-14-28-60)57(73)63-31-15-17-40(8)64-49-35-46(76-9)34-43-18-16-30-62-54(43)49/h16,18,20-27,30,34-35,37-40,47-48,50-51,53,64,69H,10-15,17,19,28-29,31-33,36,60H2,1-9H3,(H,61,70)(H,63,73)(H,65,74)(H,66,75)(H,67,71)(H,68,72)/t39-,40?,47-,48-,50-,51-,53-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PLM2 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys as substrate by spectrophotometry


Bioorg Med Chem Lett 22: 5915-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.069
BindingDB Entry DOI: 10.7270/Q2M046HX
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50071571
PNG
(8-Isobutyl-2-(3-methyl-butyl)-1,3-dioxo-2,3,5,8-te...)
Show SMILES CC(C)CCn1c(=O)n2C(CC(C)C)C=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(cc3)C(N)=O)n2c1=O
Show InChI InChI=1S/C32H47N7O6/c1-20(2)15-18-37-31(44)38-24(19-21(3)4)12-13-26(39(38)32(37)45)29(42)36-25(7-5-6-16-33)27(40)30(43)35-17-14-22-8-10-23(11-9-22)28(34)41/h8-13,20-21,24-26H,5-7,14-19,33H2,1-4H3,(H2,34,41)(H,35,43)(H,36,42)
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0.430n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the trypsin enzyme


Bioorg Med Chem Lett 8: 2321-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00420-x
BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076225
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES COc1ccc(CCNC(=O)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCN3CC[C@@](N)(Cc4ccccc4)CN23)cc1
Show InChI InChI=1S/C31H44N8O4/c1-43-24-11-9-22(10-12-24)13-17-35-29(42)27(40)25(8-5-16-36-30(32)33)37-28(41)26-14-18-38-19-15-31(34,21-39(26)38)20-23-6-3-2-4-7-23/h2-4,6-7,9-12,25-26H,5,8,13-21,34H2,1H3,(H,35,42)(H,37,41)(H4,32,33,36)/t25-,26-,31+/m0/s1
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0.450n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.


J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50209559
PNG
((4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]am...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 expressed in Escherichia coli BL21 (DE3) by fluorometric assay


Bioorg Med Chem 17: 5933-49 (2009)


Article DOI: 10.1016/j.bmc.2009.06.065
BindingDB Entry DOI: 10.7270/Q2S46S0X
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50076222
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H36N8O2S/c29-27(30)32-14-6-10-21(24(37)26-34-20-9-4-5-11-23(20)39-26)33-25(38)22-12-15-35-16-13-28(31,18-36(22)35)17-19-7-2-1-3-8-19/h1-5,7-9,11,21-22H,6,10,12-18,31H2,(H,33,38)(H4,29,30,32)/t21-,22-,28+/m0/s1
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0.640n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against trypsin.


J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076222
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H36N8O2S/c29-27(30)32-14-6-10-21(24(37)26-34-20-9-4-5-11-23(20)39-26)33-25(38)22-12-15-35-16-13-28(31,18-36(22)35)17-19-7-2-1-3-8-19/h1-5,7-9,11,21-22H,6,10,12-18,31H2,(H,33,38)(H4,29,30,32)/t21-,22-,28+/m0/s1
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0.650n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.


J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50126500
PNG
(2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...)
Show SMILES COC(=O)C(CSc1ccc(OC)cc1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O
Show InChI InChI=1S/C25H33N5O6S/c1-35-18-9-11-19(12-10-18)37-15-21(23(32)36-2)29-24(33)28-13-3-4-20(30(28)25(29)34)22(31)27-14-16-5-7-17(26)8-6-16/h3-4,9-12,16-17,20-21H,5-8,13-15,26H2,1-2H3,(H,27,31)/t16-,17-,20?,21?
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0.75n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00155-0
BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076219
PNG
((3S,6R)-6-Amino-6-benzyl-octahydro-indolizine-3-ca...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O2S/c30-28(31)33-16-6-10-22(25(37)27-35-21-9-4-5-11-24(21)39-27)34-26(38)23-13-12-20-14-15-29(32,18-36(20)23)17-19-7-2-1-3-8-19/h1-5,7-9,11,20,22-23H,6,10,12-18,32H2,(H,34,38)(H4,30,31,33)/t20?,22-,23-,29+/m0/s1
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0.850n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.


J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50390636
PNG
(CHEMBL2069615)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)NCc2ccccc2)cc1)[C@@H](C)CC
Show InChI InChI=1S/C39H52N4O6/c1-6-8-22-40-35(45)24-34(44)33(23-26(3)4)42-39(48)36(27(5)7-2)43-38(47)30-16-20-32(21-17-30)49-31-18-14-29(15-19-31)37(46)41-25-28-12-10-9-11-13-28/h9-21,26-27,33-34,36,44H,6-8,22-25H2,1-5H3,(H,40,45)(H,41,46)(H,42,48)(H,43,47)/t27-,33-,34-,36-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PLM2 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys as substrate by spectrophotometry


Bioorg Med Chem Lett 22: 5915-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.069
BindingDB Entry DOI: 10.7270/Q2M046HX
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50126523
PNG
(2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...)
Show SMILES CC(C)OC(=O)C(CSc1ccc(Cl)cc1)n1c(=O)n2CC=CC(C(=O)NCc3ccc(N)nc3C)n2c1=O
Show InChI InChI=1S/C26H29ClN6O5S/c1-15(2)38-24(35)21(14-39-19-9-7-18(27)8-10-19)32-25(36)31-12-4-5-20(33(31)26(32)37)23(34)29-13-17-6-11-22(28)30-16(17)3/h4-11,15,20-21H,12-14H2,1-3H3,(H2,28,30)(H,29,34)
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1.5n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00155-0
BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50126514
PNG
(2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...)
Show SMILES Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSc1ccc(Br)cc1)C(=O)OC1CCCCC1)c2=O
Show InChI InChI=1S/C29H33BrN6O5S/c1-18-19(9-14-25(31)33-18)16-32-26(37)23-8-5-15-34-28(39)35(29(40)36(23)34)24(17-42-22-12-10-20(30)11-13-22)27(38)41-21-6-3-2-4-7-21/h5,8-14,21,23-24H,2-4,6-7,15-17H2,1H3,(H2,31,33)(H,32,37)
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1.5n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00155-0
BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071568
PNG
(2-Amino-2-benzyl-7-methyl-1,3-dioxo-2,3,5,8-tetrah...)
Show SMILES CC1=CC(N2N(C1)C(=O)C(N)(Cc1ccccc1)C2=O)C(=O)NC(CCCCN)C(=O)C(=O)NCc1ccc(cc1)C(N)=O
Show InChI InChI=1S/C31H37N7O6/c1-19-15-24(38-30(44)31(34,29(43)37(38)18-19)16-20-7-3-2-4-8-20)27(41)36-23(9-5-6-14-32)25(39)28(42)35-17-21-10-12-22(13-11-21)26(33)40/h2-4,7-8,10-13,15,23-24H,5-6,9,14,16-18,32,34H2,1H3,(H2,33,40)(H,35,42)(H,36,41)
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1.60n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin


Bioorg Med Chem Lett 8: 2321-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00420-x
BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071567
PNG
(2,2-Dibenzyl-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro...)
Show SMILES CC1=CC(N2N(C1)C(=O)C(Cc1ccccc1)(Cc1ccccc1)C2=O)C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O
Show InChI InChI=1S/C39H44N6O6/c1-26-22-32(35(48)43-31(14-8-9-20-40)33(46)36(49)42-21-19-27-15-17-30(18-16-27)34(41)47)45-38(51)39(37(50)44(45)25-26,23-28-10-4-2-5-11-28)24-29-12-6-3-7-13-29/h2-7,10-13,15-18,22,31-32H,8-9,14,19-21,23-25,40H2,1H3,(H2,41,47)(H,42,49)(H,43,48)
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1.90n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin


Bioorg Med Chem Lett 8: 2321-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00420-x
BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50390637
PNG
(CHEMBL2069616)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)OCc2ccccc2)cc1)[C@@H](C)CC
Show InChI InChI=1S/C39H51N3O7/c1-6-8-22-40-35(44)24-34(43)33(23-26(3)4)41-38(46)36(27(5)7-2)42-37(45)29-14-18-31(19-15-29)49-32-20-16-30(17-21-32)39(47)48-25-28-12-10-9-11-13-28/h9-21,26-27,33-34,36,43H,6-8,22-25H2,1-5H3,(H,40,44)(H,41,46)(H,42,45)/t27-,33-,34-,36-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PLM2 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys as substrate by spectrophotometry


Bioorg Med Chem Lett 22: 5915-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.069
BindingDB Entry DOI: 10.7270/Q2M046HX
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50209559
PNG
((4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]am...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
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2n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D


Bioorg Med Chem 17: 5933-49 (2009)


Article DOI: 10.1016/j.bmc.2009.06.065
BindingDB Entry DOI: 10.7270/Q2S46S0X
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50390633
PNG
(CHEMBL2069612)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1)[C@@H](C)CC
Show InChI InChI=1S/C44H57ClN6O6/c1-6-8-21-48-40(53)27-39(52)38(25-28(3)4)50-44(56)41(29(5)7-2)51-43(55)31-12-17-34(18-13-31)57-33-15-10-30(11-16-33)42(54)49-23-9-22-46-36-20-24-47-37-26-32(45)14-19-35(36)37/h10-20,24,26,28-29,38-39,41,52H,6-9,21-23,25,27H2,1-5H3,(H,46,47)(H,48,53)(H,49,54)(H,50,56)(H,51,55)/t29-,38-,39-,41-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PLM2 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys as substrate by spectrophotometry


Bioorg Med Chem Lett 22: 5915-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.069
BindingDB Entry DOI: 10.7270/Q2M046HX
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076228
PNG
((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nccs1
Show InChI InChI=1S/C24H34N8O2S/c25-23(26)29-10-4-7-18(20(33)22-28-11-14-35-22)30-21(34)19-8-12-31-13-9-24(27,16-32(19)31)15-17-5-2-1-3-6-17/h1-3,5-6,11,14,18-19H,4,7-10,12-13,15-16,27H2,(H,30,34)(H4,25,26,29)/t18-,19-,24+/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.


J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Asparagine synthetase


(Homo sapiens)
BDBM50378579
PNG
(CHEMBL1627258)
Show SMILES CS(=O)(CC(=N)C(O)=O)NP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H22N7O9PS/c1-32(28,3-6(15)14(24)25)20-31(26,27)29-2-7-9(22)10(23)13(30-7)21-5-19-8-11(16)17-4-18-12(8)21/h4-5,7,9-10,13,15,22-23,32H,2-3H2,1H3,(H,24,25)(H2,16,17,18)(H2,20,26,27,28)/t7-,9-,10-,13-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as assessed as overall inhibition constant for ammonia dependent production of i...


Bioorg Med Chem 20: 5915-27 (2012)


Article DOI: 10.1016/j.bmc.2012.07.047
BindingDB Entry DOI: 10.7270/Q2MC914M
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50390635
PNG
(CHEMBL2069614)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCCCNc2ccnc3ccccc23)cc1)[C@@H](C)CC
Show InChI InChI=1S/C53H74N8O8/c1-9-11-26-56-47(63)32-46(62)44(30-33(3)4)59-53(68)48(35(7)10-2)61-51(66)38-19-23-40(24-20-38)69-39-21-17-37(18-22-39)50(65)60-45(31-34(5)6)52(67)58-36(8)49(64)57-28-14-27-54-43-25-29-55-42-16-13-12-15-41(42)43/h12-13,15-25,29,33-36,44-46,48,62H,9-11,14,26-28,30-32H2,1-8H3,(H,54,55)(H,56,63)(H,57,64)(H,58,67)(H,59,68)(H,60,65)(H,61,66)/t35-,36-,44-,45-,46-,48-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PLM2 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys as substrate by spectrophotometry


Bioorg Med Chem Lett 22: 5915-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.069
BindingDB Entry DOI: 10.7270/Q2M046HX
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50126529
PNG
(2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...)
Show SMILES N[C@H]1CC[C@H](CNC(=O)C2C=CCn3n2c(=O)n(C(CSc2ccc(Br)cc2)C(O)=O)c3=O)CC1
Show InChI InChI=1S/C23H28BrN5O5S/c24-15-5-9-17(10-6-15)35-13-19(21(31)32)28-22(33)27-11-1-2-18(29(27)23(28)34)20(30)26-12-14-3-7-16(25)8-4-14/h1-2,5-6,9-10,14,16,18-19H,3-4,7-8,11-13,25H2,(H,26,30)(H,31,32)/t14-,16-,18?,19?
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2.60n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00155-0
BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50126532
PNG
(2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...)
Show SMILES COC(=O)C(CSc1ccccc1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O
Show InChI InChI=1S/C24H31N5O5S/c1-34-22(31)20(15-35-18-6-3-2-4-7-18)28-23(32)27-13-5-8-19(29(27)24(28)33)21(30)26-14-16-9-11-17(25)12-10-16/h2-8,16-17,19-20H,9-15,25H2,1H3,(H,26,30)/t16-,17-,19?,20?
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2.90n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00155-0
BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50390634
PNG
(CHEMBL2069613)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](C)C(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1)[C@@H](C)CC
Show InChI InChI=1S/C47H62ClN7O7/c1-7-9-22-51-42(57)28-41(56)40(26-29(3)4)54-47(61)43(30(5)8-2)55-46(60)33-13-18-36(19-14-33)62-35-16-11-32(12-17-35)45(59)53-31(6)44(58)52-24-10-23-49-38-21-25-50-39-27-34(48)15-20-37(38)39/h11-21,25,27,29-31,40-41,43,56H,7-10,22-24,26,28H2,1-6H3,(H,49,50)(H,51,57)(H,52,58)(H,53,59)(H,54,61)(H,55,60)/t30-,31-,40-,41-,43-/m0/s1
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3.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PLM2 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys as substrate by spectrophotometry


Bioorg Med Chem Lett 22: 5915-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.069
BindingDB Entry DOI: 10.7270/Q2M046HX
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071566
PNG
(2-Amino-8-benzyl-2-ethyl-1,3-dioxo-2,3,5,8-tetrahy...)
Show SMILES CCC1(N)C(=O)N2C(Cc3ccccc3)C=CC(N2C1=O)C(=O)NC(CCCCN)C(=O)C(N)=O
Show InChI InChI=1S/C24H32N6O5/c1-2-24(27)22(34)29-16(14-15-8-4-3-5-9-15)11-12-18(30(29)23(24)35)21(33)28-17(10-6-7-13-25)19(31)20(26)32/h3-5,8-9,11-12,16-18H,2,6-7,10,13-14,25,27H2,1H3,(H2,26,32)(H,28,33)
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4.30n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin


Bioorg Med Chem Lett 8: 2321-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00420-x
BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50126534
PNG
(2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...)
Show SMILES COc1ccc(SCC(C(O)=O)n2c(=O)n3CC=CC(C(=O)NC[C@H]4CC[C@H](N)CC4)n3c2=O)cc1
Show InChI InChI=1S/C24H31N5O6S/c1-35-17-8-10-18(11-9-17)36-14-20(22(31)32)28-23(33)27-12-2-3-19(29(27)24(28)34)21(30)26-13-15-4-6-16(25)7-5-15/h2-3,8-11,15-16,19-20H,4-7,12-14,25H2,1H3,(H,26,30)(H,31,32)/t15-,16-,19?,20?
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4.70n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00155-0
BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071574
PNG
(2,2-Diisobutyl-7-methyl-1,3-dioxo-2,3,5,8-tetrahyd...)
Show SMILES CC(C)CC1(CC(C)C)C(=O)N2CC(C)=CC(N2C1=O)C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O
Show InChI InChI=1S/C33H48N6O6/c1-20(2)17-33(18-21(3)4)31(44)38-19-22(5)16-26(39(38)32(33)45)29(42)37-25(8-6-7-14-34)27(40)30(43)36-15-13-23-9-11-24(12-10-23)28(35)41/h9-12,16,20-21,25-26H,6-8,13-15,17-19,34H2,1-5H3,(H2,35,41)(H,36,43)(H,37,42)
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5.10n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin


Bioorg Med Chem Lett 8: 2321-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00420-x
BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50126505
PNG
(2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...)
Show SMILES N[C@H]1CC[C@H](CNC(=O)C2C=CCn3n2c(=O)n(C(CSc2ccc(Cl)cc2)C(O)=O)c3=O)CC1
Show InChI InChI=1S/C23H28ClN5O5S/c24-15-5-9-17(10-6-15)35-13-19(21(31)32)28-22(33)27-11-1-2-18(29(27)23(28)34)20(30)26-12-14-3-7-16(25)8-4-14/h1-2,5-6,9-10,14,16,18-19H,3-4,7-8,11-13,25H2,(H,26,30)(H,31,32)/t14-,16-,18?,19?
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5.70n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00155-0
BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50216213
PNG
(CHEMBL306744)
Show SMILES CC1=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc2ccc(cc2)C(N)=O)n2n(C1)c(=O)n(C(c1ccccc1)c1ccccc1)c2=O
Show InChI InChI=1S/C37H41N7O6/c1-24-22-30(44-37(50)43(36(49)42(44)23-24)31(26-10-4-2-5-11-26)27-12-6-3-7-13-27)34(47)41-29(14-8-9-20-38)32(45)35(48)40-21-19-25-15-17-28(18-16-25)33(39)46/h2-7,10-13,15-18,22,29-31H,8-9,14,19-21,23,38H2,1H3,(H2,39,46)(H,40,48)(H,41,47)
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5.90n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the tryptase


Bioorg Med Chem Lett 8: 2321-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00420-x
BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50393088
PNG
(CHEMBL2152903)
Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC
Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1
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7.5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...


J Med Chem 55: 9346-61 (2012)


Article DOI: 10.1021/jm3009025
BindingDB Entry DOI: 10.7270/Q2WW7JTP
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50126519
PNG
(2-[1-(4-Chloro-phenylsulfanylmethyl)-2-morpholin-4...)
Show SMILES Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSc1ccc(Cl)cc1)C(=O)N1CCOCC1)c2=O
Show InChI InChI=1S/C27H30ClN7O5S/c1-17-18(4-9-23(29)31-17)15-30-24(36)21-3-2-10-33-26(38)34(27(39)35(21)33)22(25(37)32-11-13-40-14-12-32)16-41-20-7-5-19(28)6-8-20/h2-9,21-22H,10-16H2,1H3,(H2,29,31)(H,30,36)
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7.70n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00155-0
BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Asparagine synthetase


(Homo sapiens)
BDBM50392270
PNG
(CHEMBL2153507)
Show SMILES CS(=O)(NP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)=CC[NH3+]
Show InChI InChI=1S/C13H22N7O7PS/c1-29(25,3-2-14)19-28(23,24)26-4-7-9(21)10(22)13(27-7)20-6-18-8-11(15)16-5-17-12(8)20/h3,5-7,9-10,13,21-22H,2,4,14H2,1H3,(H2,15,16,17)(H2,19,23,24,25)/t7-,9-,10-,13-,29?/m1/s1
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8n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as overall inhibition constant for glutamine dependent production of inorganic p...


Bioorg Med Chem 20: 5915-27 (2012)


Article DOI: 10.1016/j.bmc.2012.07.047
BindingDB Entry DOI: 10.7270/Q2MC914M
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50342656
PNG
(CHEMBL1770735 | benzo[b]thiophen-2-ylmethanamine)
Show SMILES NCc1cc2ccccc2s1
Show InChI InChI=1S/C9H9NS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H,6,10H2
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10n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay


Bioorg Med Chem 22: 6655-64 (2015)


Article DOI: 10.1016/j.bmc.2014.10.001
BindingDB Entry DOI: 10.7270/Q2V40WT8
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076219
PNG
((3S,6R)-6-Amino-6-benzyl-octahydro-indolizine-3-ca...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C29H37N7O2S/c30-28(31)33-16-6-10-22(25(37)27-35-21-9-4-5-11-24(21)39-27)34-26(38)23-13-12-20-14-15-29(32,18-36(20)23)17-19-7-2-1-3-8-19/h1-5,7-9,11,20,22-23H,6,10,12-18,32H2,(H,34,38)(H4,30,31,33)/t20?,22-,23-,29+/m0/s1
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10n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against thrombin.


J Med Chem 42: 1367-75 (1999)


Article DOI: 10.1021/jm980354p
BindingDB Entry DOI: 10.7270/Q20Z72G1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50126513
PNG
(2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...)
Show SMILES Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSC1CCCCC1)C(O)=O)c2=O
Show InChI InChI=1S/C23H30N6O5S/c1-14-15(9-10-19(24)26-14)12-25-20(30)17-8-5-11-27-22(33)28(23(34)29(17)27)18(21(31)32)13-35-16-6-3-2-4-7-16/h5,8-10,16-18H,2-4,6-7,11-13H2,1H3,(H2,24,26)(H,25,30)(H,31,32)
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11n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00155-0
BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50126506
PNG
(2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...)
Show SMILES N[C@H]1CC[C@H](CNC(=O)C2C=CCn3n2c(=O)n(C(CSc2ccc(Cl)c(Cl)c2)C(O)=O)c3=O)CC1
Show InChI InChI=1S/C23H27Cl2N5O5S/c24-16-8-7-15(10-17(16)25)36-12-19(21(32)33)29-22(34)28-9-1-2-18(30(28)23(29)35)20(31)27-11-13-3-5-14(26)6-4-13/h1-2,7-8,10,13-14,18-19H,3-6,9,11-12,26H2,(H,27,31)(H,32,33)/t13-,14-,18?,19?
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
13n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00155-0
BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
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