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Compile Data Set for Download or QSAR

Found 229 hits with Last Name = 'levy' and Initial = 'oe'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9690
PNG
(SCH446211 (SCH6) Analog 23 | tert-butyl N-[(2S)-1-...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1
Show InChI InChI=1S/C37H53F3N6O8/c1-34(2,3)28(44-33(53)54-35(4,5)6)32(52)46-19-21-24(36(21,7)8)26(46)29(49)42-22(16-17-37(38,39)40)27(48)30(50)41-18-23(47)43-25(31(51)45(9)10)20-14-12-11-13-15-20/h11-15,21-22,24-26,28H,16-19H2,1-10H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t21-,22?,24-,25-,26-,28+/m0/s1
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2 -50.5n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9691
PNG
(SCH446211 (SCH6) | TERT-BUTYL [(1S)-1-({(1R,2S,5S)...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1
Show InChI InChI=1S/C38H56N6O8/c1-36(2,3)30(42-35(51)52-37(4,5)6)34(50)44-20-23-26(38(23,7)8)28(44)31(47)40-24(18-21-16-17-21)29(46)32(48)39-19-25(45)41-27(33(49)43(9)10)22-14-12-11-13-15-22/h11-15,21,23-24,26-28,30H,16-20H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24-,26-,27-,28-,30+/m0/s1
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3.80 -48.9n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9689
PNG
(SCH446211 (SCH6) Analog 22 | tert-butyl N-[(2S)-1-...)
Show SMILES CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C38H58N6O8/c1-12-13-19-24(29(46)32(48)39-20-25(45)41-27(33(49)43(10)11)22-17-15-14-16-18-22)40-31(47)28-26-23(38(26,8)9)21-44(28)34(50)30(36(2,3)4)42-35(51)52-37(5,6)7/h14-18,23-24,26-28,30H,12-13,19-21H2,1-11H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24?,26-,27-,28-,30+/m0/s1
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10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9686
PNG
(2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C39H58N6O8/c1-8-15-27(33(47)35(49)40-20-28(46)42-30(36(50)44(6)7)24-16-11-9-12-17-24)41-34(48)32-29-26(39(29,4)5)21-45(32)37(51)31(25-18-13-10-14-19-25)43-38(52)53-22-23(2)3/h9,11-12,16-17,23,25-27,29-32H,8,10,13-15,18-22H2,1-7H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26-,27?,29-,30-,31-,32-/m0/s1
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10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9684
PNG
(2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-({1-[({[(...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C38H58N6O9/c1-11-15-25(30(46)33(48)39-19-27(45)41-28(34(49)43(9)10)23-16-13-12-14-17-23)40-32(47)29-24-18-38(7,8)53-26(24)20-44(29)35(50)31(37(4,5)6)42-36(51)52-21-22(2)3/h12-14,16-17,22,24-26,28-29,31H,11,15,18-21H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t24-,25?,26-,28-,29-,31+/m0/s1
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10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9688
PNG
(SCH446211 (SCH6) Analog 21 | tert-butyl N-[(2S)-1-...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C37H56N6O8/c1-12-16-23(28(45)31(47)38-19-24(44)40-26(32(48)42(10)11)21-17-14-13-15-18-21)39-30(46)27-25-22(37(25,8)9)20-43(27)33(49)29(35(2,3)4)41-34(50)51-36(5,6)7/h13-15,17-18,22-23,25-27,29H,12,16,19-20H2,1-11H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t22-,23?,25-,26-,27-,29+/m0/s1
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14 -45.6n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9685
PNG
(2-methylpropyl N-[(2S)-1-[(1S,3aR,6aS)-1-({1-[({[(...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)C[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C39H60N6O8/c1-11-15-27(31(47)34(49)40-20-28(46)42-29(35(50)44(9)10)24-16-13-12-14-17-24)41-33(48)30-26-19-39(7,8)18-25(26)21-45(30)36(51)32(38(4,5)6)43-37(52)53-22-23(2)3/h12-14,16-17,23,25-27,29-30,32H,11,15,18-22H2,1-10H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t25-,26-,27?,29-,30-,32+/m0/s1
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15 -45.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087645
PNG
(4-{2-[(R)-1-{[((S)-1-Carbamimidoyl-2-hydroxy-piper...)
Show SMILES CCOC(=O)c1ccc(CCOC(=O)N[C@H](CC2CCN(CC2)C(N)=N)C(=O)NCC(=O)N[C@H]2CCCN(C2O)C(N)=N)cc1
Show InChI InChI=1S/C29H45N9O7/c1-2-44-26(42)20-7-5-18(6-8-20)11-15-45-29(43)36-22(16-19-9-13-37(14-10-19)27(30)31)24(40)34-17-23(39)35-21-4-3-12-38(25(21)41)28(32)33/h5-8,19,21-22,25,41H,2-4,9-17H2,1H3,(H3,30,31)(H3,32,33)(H,34,40)(H,35,39)(H,36,43)/t21-,22+,25?/m0/s1
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16n/an/an/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor X


Bioorg Med Chem Lett 10: 745-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00105-0
BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087641
PNG
(3-{[(R)-1-{[((S)-1-Carbamimidoyl-2-hydroxy-piperid...)
Show SMILES NC(=N)N1CCC(C[C@@H](NS(=O)(=O)Cc2cccc(c2)C(O)=O)C(=O)NCC(=O)N[C@H]2CCCN(C2O)C(N)=N)CC1
Show InChI InChI=1S/C25H39N9O7S/c26-24(27)33-9-6-15(7-10-33)12-19(32-42(40,41)14-16-3-1-4-17(11-16)23(38)39)21(36)30-13-20(35)31-18-5-2-8-34(22(18)37)25(28)29/h1,3-4,11,15,18-19,22,32,37H,2,5-10,12-14H2,(H3,26,27)(H3,28,29)(H,30,36)(H,31,35)(H,38,39)/t18-,19+,22?/m0/s1
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16n/an/an/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of human trypsin.


Bioorg Med Chem Lett 10: 745-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00105-0
BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9687
PNG
(2-methylpropyl N-[(2S)-1-[(1R,2S,5S)-2-({1-[({[(S)...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C37H56N6O8/c1-11-15-24(29(45)32(47)38-18-25(44)40-27(33(48)42(9)10)22-16-13-12-14-17-22)39-31(46)28-26-23(37(26,7)8)19-43(28)34(49)30(36(4,5)6)41-35(50)51-20-21(2)3/h12-14,16-17,21,23-24,26-28,30H,11,15,18-20H2,1-10H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t23-,24?,26-,27-,28-,30+/m0/s1
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16 -45.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9683
PNG
(2-methylpropyl N-[(2S)-1-[(2S,4R)-4-(tert-butoxy)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)OC(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C38H60N6O9/c1-12-16-26(30(46)33(48)39-20-28(45)41-29(34(49)43(10)11)24-17-14-13-15-18-24)40-32(47)27-19-25(53-38(7,8)9)21-44(27)35(50)31(37(4,5)6)42-36(51)52-22-23(2)3/h13-15,17-18,23,25-27,29,31H,12,16,19-22H2,1-11H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t25-,26?,27+,29+,31-/m1/s1
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19 -44.8n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087639
PNG
((R)-N-[((S)-1-Carbamimidoyl-2-hydroxy-piperidin-3-...)
Show SMILES NC(=N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2-n2cnnn2)C(=O)NCC(=O)N[C@H]2CCCN(C2O)C(N)=N)CC1
Show InChI InChI=1S/C25H39N13O5S/c26-24(27)36-10-7-16(8-11-36)12-19(22(40)30-13-21(39)32-18-5-3-9-37(23(18)41)25(28)29)33-44(42,43)14-17-4-1-2-6-20(17)38-15-31-34-35-38/h1-2,4,6,15-16,18-19,23,33,41H,3,5,7-14H2,(H3,26,27)(H3,28,29)(H,30,40)(H,32,39)/t18-,19+,23?/m0/s1
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23n/an/an/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
Concentration of the compound required for classical fast inhibition of cleavage of the chromogenic substrate by human enzyme Coagulation factor X in...


Bioorg Med Chem Lett 10: 745-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00105-0
BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087647
PNG
(CHEMBL162277 | [(R)-1-{[((S)-1-Carbamimidoyl-2-hyd...)
Show SMILES COC(=O)N[C@H](CC1CCN(CC1)C(N)=N)C(=O)NCC(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C19H35N9O5/c1-33-19(32)26-13(9-11-4-7-27(8-5-11)17(20)21)15(30)24-10-14(29)25-12-3-2-6-28(16(12)31)18(22)23/h11-13,16,31H,2-10H2,1H3,(H3,20,21)(H3,22,23)(H,24,30)(H,25,29)(H,26,32)/t12-,13+,16?/m0/s1
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23n/an/an/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor X


Bioorg Med Chem Lett 10: 745-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00105-0
BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9680
PNG
(2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(8S)-8-({1-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C38H56N6O8S2/c1-6-13-27(32(46)34(48)39-21-29(45)41-30(35(49)43(4)5)25-14-9-7-10-15-25)40-33(47)28-20-38(53-18-19-54-38)23-44(28)36(50)31(26-16-11-8-12-17-26)42-37(51)52-22-24(2)3/h7,9-10,14-15,24,26-28,30-31H,6,8,11-13,16-23H2,1-5H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t27?,28-,30-,31-/m0/s1
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26 -44.0n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9679
PNG
(2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-({1-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@]2(CCCC2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C40H60N6O8/c1-6-15-29(34(48)36(50)41-23-31(47)43-32(37(51)45(4)5)27-16-9-7-10-17-27)42-35(49)30-22-40(20-13-14-21-40)25-46(30)38(52)33(28-18-11-8-12-19-28)44-39(53)54-24-26(2)3/h7,9-10,16-17,26,28-30,32-33H,6,8,11-15,18-25H2,1-5H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t29?,30-,32-,33-/m0/s1
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26 -44.0n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9681
PNG
(2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-({1-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C39H58N6O8S2/c1-6-14-28(33(47)35(49)40-22-30(46)42-31(36(50)44(4)5)26-15-9-7-10-16-26)41-34(48)29-21-39(54-19-13-20-55-39)24-45(29)37(51)32(27-17-11-8-12-18-27)43-38(52)53-23-25(2)3/h7,9-10,15-16,25,27-29,31-32H,6,8,11-14,17-24H2,1-5H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t28?,29-,31-,32-/m0/s1
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28 -43.8n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9678
PNG
(2-methylpropyl N-[(2S)-1-[(2S)-2-{[(2S)-1-[({[(S)-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C36H56N6O8/c1-11-15-24(28(44)31(46)37-19-26(43)39-27(32(47)41(9)10)23-16-13-12-14-17-23)38-30(45)25-18-36(7,8)21-42(25)33(48)29(35(4,5)6)40-34(49)50-20-22(2)3/h12-14,16-17,22,24-25,27,29H,11,15,18-21H2,1-10H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49)/t24-,25-,27-,29+/m0/s1
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36 -43.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9682
PNG
(2-methylpropyl N-[(1S)-2-[(2S,4R)-4-(tert-butylsul...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SC(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C40H62N6O8S/c1-9-16-29(34(48)36(50)41-22-31(47)43-32(37(51)45(7)8)26-17-12-10-13-18-26)42-35(49)30-21-28(55-40(4,5)6)23-46(30)38(52)33(27-19-14-11-15-20-27)44-39(53)54-24-25(2)3/h10,12-13,17-18,25,27-30,32-33H,9,11,14-16,19-24H2,1-8H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t28-,29?,30+,32+,33+/m1/s1
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120 -40.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9677
PNG
(2-methylpropyl N-[(2S)-1-[(2S,4R)-2-({1-[({[(S)-(d...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C35H54N6O8/c1-10-14-24(28(43)31(45)36-18-26(42)38-27(32(46)40(8)9)23-15-12-11-13-16-23)37-30(44)25-17-22(4)19-41(25)33(47)29(35(5,6)7)39-34(48)49-20-21(2)3/h11-13,15-16,21-22,24-25,27,29H,10,14,17-20H2,1-9H3,(H,36,45)(H,37,44)(H,38,42)(H,39,48)/t22-,24?,25+,27+,29-/m1/s1
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140 -39.8n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9676
PNG
(2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-({1-...)
Show SMILES CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C36H54N6O8/c1-6-14-26(31(44)33(46)37-21-28(43)39-29(34(47)41(4)5)24-15-9-7-10-16-24)38-32(45)27-19-13-20-42(27)35(48)30(25-17-11-8-12-18-25)40-36(49)50-22-23(2)3/h7,9-10,15-16,23,25-27,29-30H,6,8,11-14,17-22H2,1-5H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49)/t26?,27-,29-,30-/m0/s1
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1.00E+4 -29.0n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50044862
PNG
(2-(2-Benzyl-5-cyano-4-oxo-pentanoylamino)-3-phenyl...)
Show SMILES OC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)CC#N)Cc1ccccc1
Show InChI InChI=1S/C22H22N2O4/c23-12-11-19(25)15-18(13-16-7-3-1-4-8-16)21(26)24-20(22(27)28)14-17-9-5-2-6-10-17/h1-10,18,20H,11,13-15H2,(H,24,26)(H,27,28)
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1.40E+4n/an/an/an/an/an/an/an/a



Salk Biotechnology/Industrial Associates

Curated by ChEMBL


Assay Description
Inhibition constant determined for neutral endopeptidase (NEP)


J Med Chem 36: 2408-11 (1993)


Article DOI: 10.1021/jm00068a019
BindingDB Entry DOI: 10.7270/Q26D5S2X
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50044861
PNG
(2-[2-(2-Cyano-acetylamino)-3-phenyl-propionylamino...)
Show SMILES OC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CC#N
Show InChI InChI=1S/C21H21N3O4/c22-12-11-19(25)23-17(13-15-7-3-1-4-8-15)20(26)24-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18H,11,13-14H2,(H,23,25)(H,24,26)(H,27,28)
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1.70E+4n/an/an/an/an/an/an/an/a



Salk Biotechnology/Industrial Associates

Curated by ChEMBL


Assay Description
Inhibition constant determined for Neutral endopeptidase (NEP)


J Med Chem 36: 2408-11 (1993)


Article DOI: 10.1021/jm00068a019
BindingDB Entry DOI: 10.7270/Q26D5S2X
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50044861
PNG
(2-[2-(2-Cyano-acetylamino)-3-phenyl-propionylamino...)
Show SMILES OC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CC#N
Show InChI InChI=1S/C21H21N3O4/c22-12-11-19(25)23-17(13-15-7-3-1-4-8-15)20(26)24-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18H,11,13-14H2,(H,23,25)(H,24,26)(H,27,28)
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6.50E+4n/an/an/an/an/an/an/an/a



Salk Biotechnology/Industrial Associates

Curated by ChEMBL


Assay Description
Inhibition constant determined for Angiotensin I converting enzyme


J Med Chem 36: 2408-11 (1993)


Article DOI: 10.1021/jm00068a019
BindingDB Entry DOI: 10.7270/Q26D5S2X
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50044862
PNG
(2-(2-Benzyl-5-cyano-4-oxo-pentanoylamino)-3-phenyl...)
Show SMILES OC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)CC#N)Cc1ccccc1
Show InChI InChI=1S/C22H22N2O4/c23-12-11-19(25)15-18(13-16-7-3-1-4-8-16)21(26)24-20(22(27)28)14-17-9-5-2-6-10-17/h1-10,18,20H,11,13-15H2,(H,24,26)(H,27,28)
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>1.00E+7n/an/an/an/an/an/an/an/a



Salk Biotechnology/Industrial Associates

Curated by ChEMBL


Assay Description
Inhibition constant determined for angiotensin converting enzyme (ACE)


J Med Chem 36: 2408-11 (1993)


Article DOI: 10.1021/jm00068a019
BindingDB Entry DOI: 10.7270/Q26D5S2X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50054487
PNG
(CHEMBL342914 | N-[(S)-1-(1-Carbamimidoyl-piperidin...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C=O)C1
Show InChI InChI=1S/C24H36N6O5S/c25-24(26)30-12-6-9-19(14-30)13-20(16-31)27-22(32)15-29-11-5-4-10-21(23(29)33)28-36(34,35)17-18-7-2-1-3-8-18/h1-3,7-8,16,19-21,28H,4-6,9-15,17H2,(H3,25,26)(H,27,32)/t19?,20-,21-/m0/s1
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n/an/a 0.570n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.


J Med Chem 39: 4527-30 (1996)


Article DOI: 10.1021/jm960607j
BindingDB Entry DOI: 10.7270/Q2CR5SFV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50054486
PNG
(CHEMBL141424 | N-[(S)-1-((S)-1-Carbamimidoyl-piper...)
Show SMILES NC(=N)N1CCC[C@@H](C[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C=O)C1
Show InChI InChI=1S/C23H34N6O5S/c24-23(25)29-11-4-8-18(13-29)12-19(15-30)26-21(31)14-28-10-5-9-20(22(28)32)27-35(33,34)16-17-6-2-1-3-7-17/h1-3,6-7,15,18-20,27H,4-5,8-14,16H2,(H3,24,25)(H,26,31)/t18-,19-,20-/m0/s1
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n/an/a 0.670n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.


J Med Chem 39: 4527-30 (1996)


Article DOI: 10.1021/jm960607j
BindingDB Entry DOI: 10.7270/Q2CR5SFV
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50083743
PNG
(1N-[1-amino(imino)methyl-6-hydroxy-(5S)-tetrahydro...)
Show SMILES NC(=N)NCCCC(NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C21H35N9O5S/c22-20(23)26-10-4-8-15(29-36(34,35)13-14-6-2-1-3-7-14)18(32)27-12-17(31)28-16-9-5-11-30(19(16)33)21(24)25/h1-3,6-7,15-16,19,29,33H,4-5,8-13H2,(H3,24,25)(H,27,32)(H,28,31)(H4,22,23,26)/t15?,16-,19?/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of human Factor Xa.


Bioorg Med Chem Lett 9: 3459-64 (2000)


Article DOI: 10.1016/s0960-894x(99)00628-9
BindingDB Entry DOI: 10.7270/Q2JD4W1F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50054484
PNG
(CHEMBL344204 | CVS-1778 | N-((S)-1-Formyl-4-guanid...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C=O
Show InChI InChI=1S/C21H32N6O5S/c22-21(23)24-11-6-9-17(14-28)25-19(29)13-27-12-5-4-10-18(20(27)30)26-33(31,32)15-16-7-2-1-3-8-16/h1-3,7-8,14,17-18,26H,4-6,9-13,15H2,(H,25,29)(H4,22,23,24)/t17-,18-/m0/s1
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n/an/a 0.710n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.


J Med Chem 39: 4527-30 (1996)


Article DOI: 10.1021/jm960607j
BindingDB Entry DOI: 10.7270/Q2CR5SFV
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50093056
PNG
((S)-N-Benzo[1,3]dioxol-5-ylmethyl-4-cyclohexyl-3-{...)
Show SMILES CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1ccc2OCOc2c1)C(=O)[C@@H](CCNC(N)=N)NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C33H45N7O8S/c1-40(32(44)25(14-15-36-33(34)35)39-49(45,46)20-23-10-6-3-7-11-23)19-29(41)38-26(16-22-8-4-2-5-9-22)30(42)31(43)37-18-24-12-13-27-28(17-24)48-21-47-27/h3,6-7,10-13,17,22,25-26,39H,2,4-5,8-9,14-16,18-21H2,1H3,(H,37,43)(H,38,41)(H4,34,35,36)/t25-,26+/m1/s1
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n/an/a 0.780n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 10: 2305-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00458-3
BindingDB Entry DOI: 10.7270/Q25Q4VBR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087644
PNG
((R)-N-[((S)-1-Carbamimidoyl-2-hydroxy-piperidin-3-...)
Show SMILES NC(=N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C2O)C(N)=N)CC1
Show InChI InChI=1S/C24H39N9O5S/c25-23(26)32-11-8-16(9-12-32)13-19(31-39(37,38)15-17-5-2-1-3-6-17)21(35)29-14-20(34)30-18-7-4-10-33(22(18)36)24(27)28/h1-3,5-6,16,18-19,22,31,36H,4,7-15H2,(H3,25,26)(H3,27,28)(H,29,35)(H,30,34)/t18-,19+,22?/m0/s1
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n/an/a 0.830n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of human Coagulation factor X.


Bioorg Med Chem Lett 10: 745-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00105-0
BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50093057
PNG
((R)-5-Guanidino-2-phenylmethanesulfonylamino-penta...)
Show SMILES CN(CC(=O)N[C@H]1CCCC(C1O)C(N)=N)C(=O)[C@@H](CCCNC(N)=N)NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H38N8O5S/c1-31(13-19(32)29-17-10-5-9-16(20(17)33)21(24)25)22(34)18(11-6-12-28-23(26)27)30-37(35,36)14-15-7-3-2-4-8-15/h2-4,7-8,16-18,20,30,33H,5-6,9-14H2,1H3,(H3,24,25)(H,29,32)(H4,26,27,28)/t16?,17-,18+,20?/m0/s1
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n/an/a 0.860n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 10: 2305-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00458-3
BindingDB Entry DOI: 10.7270/Q25Q4VBR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087635
PNG
(((R)-1-{[((S)-1-Carbamimidoyl-2-hydroxy-piperidin-...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C22H35N9O5/c23-20(24)27-10-4-8-15(30-22(35)36-13-14-6-2-1-3-7-14)18(33)28-12-17(32)29-16-9-5-11-31(19(16)34)21(25)26/h1-3,6-7,15-16,19,34H,4-5,8-13H2,(H3,25,26)(H,28,33)(H,29,32)(H,30,35)(H4,23,24,27)/t15-,16+,19?/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
Inhibition of human VCAM and Ramos cell VLA-4 interaction


Bioorg Med Chem Lett 10: 745-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00105-0
BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087638
PNG
((R)-5-Guanidino-2-phenylmethanesulfonylamino-penta...)
Show SMILES NC(=N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C21H35N9O5S/c22-20(23)26-10-4-8-15(29-36(34,35)13-14-6-2-1-3-7-14)18(32)27-12-17(31)28-16-9-5-11-30(19(16)33)21(24)25/h1-3,6-7,15-16,19,29,33H,4-5,8-13H2,(H3,24,25)(H,27,32)(H,28,31)(H4,22,23,26)/t15-,16+,19?/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of human Coagulation factor X.


Bioorg Med Chem Lett 10: 745-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00105-0
BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087636
PNG
((R)-N-[((S)-1-Carbamimidoyl-2-hydroxy-piperidin-3-...)
Show SMILES NC(=N)N1CCCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C2O)C(N)=N)C1
Show InChI InChI=1S/C24H39N9O5S/c25-23(26)32-10-4-8-17(14-32)12-19(31-39(37,38)15-16-6-2-1-3-7-16)21(35)29-13-20(34)30-18-9-5-11-33(22(18)36)24(27)28/h1-3,6-7,17-19,22,31,36H,4-5,8-15H2,(H3,25,26)(H3,27,28)(H,29,35)(H,30,34)/t17?,18-,19+,22?/m0/s1
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n/an/a 0.920n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
Inhibition of human VCAM and Ramos cell VLA-4 interaction


Bioorg Med Chem Lett 10: 745-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00105-0
BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087643
PNG
(2-{[(R)-1-{[((S)-1-Carbamimidoyl-2-hydroxy-piperid...)
Show SMILES COC(=O)c1ccccc1CS(=O)(=O)N[C@H](CC1CCN(CC1)C(N)=N)C(=O)NCC(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C26H41N9O7S/c1-42-24(39)18-6-3-2-5-17(18)15-43(40,41)33-20(13-16-8-11-34(12-9-16)25(27)28)22(37)31-14-21(36)32-19-7-4-10-35(23(19)38)26(29)30/h2-3,5-6,16,19-20,23,33,38H,4,7-15H2,1H3,(H3,27,28)(H3,29,30)(H,31,37)(H,32,36)/t19-,20+,23?/m0/s1
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n/an/a 0.940n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of human Coagulation factor X.


Bioorg Med Chem Lett 10: 745-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00105-0
BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087642
PNG
(CHEMBL163251 | N-[((S)-1-Carbamimidoyl-2-hydroxy-p...)
Show SMILES NC(=N)N1CCC(CC1)C(NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C23H37N9O5S/c24-22(25)31-11-8-16(9-12-31)19(30-38(36,37)14-15-5-2-1-3-6-15)20(34)28-13-18(33)29-17-7-4-10-32(21(17)35)23(26)27/h1-3,5-6,16-17,19,21,30,35H,4,7-14H2,(H3,24,25)(H3,26,27)(H,28,34)(H,29,33)/t17-,19?,21?/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of human Coagulation factor X.


Bioorg Med Chem Lett 10: 745-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00105-0
BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087640
PNG
(2-{[(R)-1-{[((S)-1-Carbamimidoyl-2-hydroxy-piperid...)
Show SMILES COC(=O)c1ccccc1CS(=O)(=O)N[C@H](CC1CCCN(C1)C(N)=N)C(=O)NCC(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C26H41N9O7S/c1-42-24(39)18-8-3-2-7-17(18)15-43(40,41)33-20(12-16-6-4-10-34(14-16)25(27)28)22(37)31-13-21(36)32-19-9-5-11-35(23(19)38)26(29)30/h2-3,7-8,16,19-20,23,33,38H,4-6,9-15H2,1H3,(H3,27,28)(H3,29,30)(H,31,37)(H,32,36)/t16?,19-,20+,23?/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA


Bioorg Med Chem Lett 10: 745-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00105-0
BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Trypsin II


(Bos taurus)
BDBM50054482
PNG
((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbam...)
Show SMILES CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C=O
Show InChI InChI=1S/C24H42N6O6/c1-4-8-16(9-5-2)21(33)29-18(14-20(32)36-3)23(35)30-13-7-11-19(30)22(34)28-17(15-31)10-6-12-27-24(25)26/h15-19H,4-14H2,1-3H3,(H,28,34)(H,29,33)(H4,25,26,27)/t17-,18-,19-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate trypsin


J Med Chem 39: 4527-30 (1996)


Article DOI: 10.1021/jm960607j
BindingDB Entry DOI: 10.7270/Q2CR5SFV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50054482
PNG
((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbam...)
Show SMILES CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C=O
Show InChI InChI=1S/C24H42N6O6/c1-4-8-16(9-5-2)21(33)29-18(14-20(32)36-3)23(35)30-13-7-11-19(30)22(34)28-17(15-31)10-6-12-27-24(25)26/h15-19H,4-14H2,1-3H3,(H,28,34)(H,29,33)(H4,25,26,27)/t17-,18-,19-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.


J Med Chem 39: 4527-30 (1996)


Article DOI: 10.1021/jm960607j
BindingDB Entry DOI: 10.7270/Q2CR5SFV
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087636
PNG
((R)-N-[((S)-1-Carbamimidoyl-2-hydroxy-piperidin-3-...)
Show SMILES NC(=N)N1CCCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C2O)C(N)=N)C1
Show InChI InChI=1S/C24H39N9O5S/c25-23(26)32-10-4-8-17(14-32)12-19(31-39(37,38)15-16-6-2-1-3-7-16)21(35)29-13-20(34)30-18-9-5-11-33(22(18)36)24(27)28/h1-3,6-7,17-19,22,31,36H,4-5,8-15H2,(H3,25,26)(H3,27,28)(H,29,35)(H,30,34)/t17?,18-,19+,22?/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of human Coagulation factor X.


Bioorg Med Chem Lett 10: 745-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00105-0
BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087640
PNG
(2-{[(R)-1-{[((S)-1-Carbamimidoyl-2-hydroxy-piperid...)
Show SMILES COC(=O)c1ccccc1CS(=O)(=O)N[C@H](CC1CCCN(C1)C(N)=N)C(=O)NCC(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C26H41N9O7S/c1-42-24(39)18-8-3-2-7-17(18)15-43(40,41)33-20(12-16-6-4-10-34(14-16)25(27)28)22(37)31-13-21(36)32-19-9-5-11-35(23(19)38)26(29)30/h2-3,7-8,16,19-20,23,33,38H,4-6,9-15H2,1H3,(H3,27,28)(H3,29,30)(H,31,37)(H,32,36)/t16?,19-,20+,23?/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of human Coagulation factor X.


Bioorg Med Chem Lett 10: 745-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00105-0
BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50054483
PNG
((S)-4-{(S)-2-[(S)-1-(1-Carbamimidoyl-piperidin-3-y...)
Show SMILES CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCN(C1)C(N)=N)C=O
Show InChI InChI=1S/C27H46N6O6/c1-4-8-19(9-5-2)24(36)31-21(15-23(35)39-3)26(38)33-13-7-11-22(33)25(37)30-20(17-34)14-18-10-6-12-32(16-18)27(28)29/h17-22H,4-16H2,1-3H3,(H3,28,29)(H,30,37)(H,31,36)/t18?,20-,21-,22-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.


J Med Chem 39: 4527-30 (1996)


Article DOI: 10.1021/jm960607j
BindingDB Entry DOI: 10.7270/Q2CR5SFV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50054483
PNG
((S)-4-{(S)-2-[(S)-1-(1-Carbamimidoyl-piperidin-3-y...)
Show SMILES CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCN(C1)C(N)=N)C=O
Show InChI InChI=1S/C27H46N6O6/c1-4-8-19(9-5-2)24(36)31-21(15-23(35)39-3)26(38)33-13-7-11-22(33)25(37)30-20(17-34)14-18-10-6-12-32(16-18)27(28)29/h17-22H,4-16H2,1-3H3,(H3,28,29)(H,30,37)(H,31,36)/t18?,20-,21-,22-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.


J Med Chem 39: 4527-30 (1996)


Article DOI: 10.1021/jm960607j
BindingDB Entry DOI: 10.7270/Q2CR5SFV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50054487
PNG
(CHEMBL342914 | N-[(S)-1-(1-Carbamimidoyl-piperidin...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C=O)C1
Show InChI InChI=1S/C24H36N6O5S/c25-24(26)30-12-6-9-19(14-30)13-20(16-31)27-22(32)15-29-11-5-4-10-21(23(29)33)28-36(34,35)17-18-7-2-1-3-8-18/h1-3,7-8,16,19-21,28H,4-6,9-15,17H2,(H3,25,26)(H,27,32)/t19?,20-,21-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate thrombin F11a.


J Med Chem 39: 4527-30 (1996)


Article DOI: 10.1021/jm960607j
BindingDB Entry DOI: 10.7270/Q2CR5SFV
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50093062
PNG
((R)-5-Guanidino-2-phenylmethanesulfonylamino-penta...)
Show SMILES CCCCCNC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)CN(C)C(=O)[C@@H](CCCNC(N)=N)NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C31H51N7O6S/c1-3-4-11-18-34-29(41)28(40)26(20-23-13-7-5-8-14-23)36-27(39)21-38(2)30(42)25(17-12-19-35-31(32)33)37-45(43,44)22-24-15-9-6-10-16-24/h6,9-10,15-16,23,25-26,37H,3-5,7-8,11-14,17-22H2,1-2H3,(H,34,41)(H,36,39)(H4,32,33,35)/t25-,26+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 10: 2305-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00458-3
BindingDB Entry DOI: 10.7270/Q25Q4VBR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087637
PNG
(2-{[(R)-1-{[((S)-1-Carbamimidoyl-2-hydroxy-piperid...)
Show SMILES NC(=N)N1CCCC(C[C@@H](NS(=O)(=O)Cc2ccccc2C(O)=O)C(=O)NCC(=O)N[C@H]2CCCN(C2O)C(N)=N)C1
Show InChI InChI=1S/C25H39N9O7S/c26-24(27)33-9-3-5-15(13-33)11-19(32-42(40,41)14-16-6-1-2-7-17(16)23(38)39)21(36)30-12-20(35)31-18-8-4-10-34(22(18)37)25(28)29/h1-2,6-7,15,18-19,22,32,37H,3-5,8-14H2,(H3,26,27)(H3,28,29)(H,30,36)(H,31,35)(H,38,39)/t15?,18-,19+,22?/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of human Coagulation factor X.


Bioorg Med Chem Lett 10: 745-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00105-0
BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50093066
PNG
(((S)-4-Cyclohexyl-3-{2-[((R)-5-guanidino-2-phenylm...)
Show SMILES CCOC(=O)CNC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)CN(C)C(=O)[C@@H](CCCNC(N)=N)NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C30H47N7O8S/c1-3-45-26(39)18-34-28(41)27(40)24(17-21-11-6-4-7-12-21)35-25(38)19-37(2)29(42)23(15-10-16-33-30(31)32)36-46(43,44)20-22-13-8-5-9-14-22/h5,8-9,13-14,21,23-24,36H,3-4,6-7,10-12,15-20H2,1-2H3,(H,34,41)(H,35,38)(H4,31,32,33)/t23-,24+/m1/s1
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n/an/a 2.10n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 10: 2305-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00458-3
BindingDB Entry DOI: 10.7270/Q25Q4VBR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087634
PNG
(3-{[(R)-1-{[((S)-1-Carbamimidoyl-2-hydroxy-piperid...)
Show SMILES COC(=O)c1cccc(CS(=O)(=O)N[C@H](CC2CCN(CC2)C(N)=N)C(=O)NCC(=O)N[C@H]2CCCN(C2O)C(N)=N)c1
Show InChI InChI=1S/C26H41N9O7S/c1-42-24(39)18-5-2-4-17(12-18)15-43(40,41)33-20(13-16-7-10-34(11-8-16)25(27)28)22(37)31-14-21(36)32-19-6-3-9-35(23(19)38)26(29)30/h2,4-5,12,16,19-20,23,33,38H,3,6-11,13-15H2,1H3,(H3,27,28)(H3,29,30)(H,31,37)(H,32,36)/t19-,20+,23?/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of human Coagulation factor X.


Bioorg Med Chem Lett 10: 745-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00105-0
BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087639
PNG
((R)-N-[((S)-1-Carbamimidoyl-2-hydroxy-piperidin-3-...)
Show SMILES NC(=N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2-n2cnnn2)C(=O)NCC(=O)N[C@H]2CCCN(C2O)C(N)=N)CC1
Show InChI InChI=1S/C25H39N13O5S/c26-24(27)36-10-7-16(8-11-36)12-19(22(40)30-13-21(39)32-18-5-3-9-37(23(18)41)25(28)29)33-44(42,43)14-17-4-1-2-6-20(17)38-15-31-34-35-38/h1-2,4,6,15-16,18-19,23,33,41H,3,5,7-14H2,(H3,26,27)(H3,28,29)(H,30,40)(H,32,39)/t18-,19+,23?/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA


Bioorg Med Chem Lett 10: 745-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00105-0
BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50093061
PNG
((R)-5-Guanidino-2-phenylmethanesulfonylamino-penta...)
Show SMILES CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1ccccc1)C(=O)[C@@H](CCCNC(N)=N)NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C33H47N7O6S/c1-40(32(44)27(18-11-19-36-33(34)35)39-47(45,46)23-26-16-9-4-10-17-26)22-29(41)38-28(20-24-12-5-2-6-13-24)30(42)31(43)37-21-25-14-7-3-8-15-25/h3-4,7-10,14-17,24,27-28,39H,2,5-6,11-13,18-23H2,1H3,(H,37,43)(H,38,41)(H4,34,35,36)/t27-,28+/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



Corvas International Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 10: 2305-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00458-3
BindingDB Entry DOI: 10.7270/Q25Q4VBR
More data for this
Ligand-Target Pair
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