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PubMed code 10782670

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
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
Genome polyprotein


(Hepatitis C virus)		BDBM50087572
PNG
((S)-4-((S)-1-{(S)-1-[(R)-2-(1-Allylaminooxalyl-but...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)NC(CC=C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C33H51N7O11/c1-7-10-20(27(45)32(50)35-14-8-2)36-30(48)22-11-9-15-40(22)33(51)26(18(5)6)39-31(49)25(17(3)4)38-29(47)21(12-13-23(41)42)37-28(46)19(34)16-24(43)44/h7-8,17-22,25-26H,1-2,9-16,34H2,3-6H3,(H,35,50)(H,36,48)(H,37,46)(H,38,47)(H,39,49)(H,41,42)(H,43,44)/t19-,20?,21-,22+,25-,26-/m0/s1
PDB
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UniProtKB/TrEMBL

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n/an/a 340n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition against hepatitis C virus protease NS3 activity

Bioorg Med Chem Lett 10: 711-3 (2000)


BindingDB Entry DOI: 10.7270/Q2NK3D82
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50087569
PNG
((S)-4-((S)-2-Amino-3-carboxy-propionylamino)-4-((S...)
Show SMILES CCNC(=O)C(=O)C(CC=C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C
Show InChI InChI=1S/C32H51N7O11/c1-7-10-19(26(44)31(49)34-8-2)35-29(47)21-11-9-14-39(21)32(50)25(17(5)6)38-30(48)24(16(3)4)37-28(46)20(12-13-22(40)41)36-27(45)18(33)15-23(42)43/h7,16-21,24-25H,1,8-15,33H2,2-6H3,(H,34,49)(H,35,47)(H,36,45)(H,37,46)(H,38,48)(H,40,41)(H,42,43)/t18-,19?,20-,21+,24-,25-/m0/s1
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UniProtKB/TrEMBL

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n/an/a 350n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition against hepatitis C virus protease NS3 activity

Bioorg Med Chem Lett 10: 711-3 (2000)


BindingDB Entry DOI: 10.7270/Q2NK3D82
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50125392
PNG
((S)-4-((S)-1-{(S)-1-[(S)-2-((S)-1-Allylaminooxalyl...)
Show SMILES CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C32H51N7O11/c1-7-13-34-31(49)26(44)19(8-2)35-29(47)21-10-9-14-39(21)32(50)25(17(5)6)38-30(48)24(16(3)4)37-28(46)20(11-12-22(40)41)36-27(45)18(33)15-23(42)43/h7,16-21,24-25H,1,8-15,33H2,2-6H3,(H,34,49)(H,35,47)(H,36,45)(H,37,46)(H,38,48)(H,40,41)(H,42,43)/t18-,19-,20-,21-,24-,25-/m0/s1
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UniProtKB/TrEMBL

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n/an/a 420n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition against hepatitis C virus protease NS3 activity

Bioorg Med Chem Lett 10: 711-3 (2000)


BindingDB Entry DOI: 10.7270/Q2NK3D82
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50087564
PNG
((S)-4-((S)-1-{(S)-1-[(R)-2-(1-Allylaminooxalyl-but...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)NC(CC=C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C46H75N7O13/c1-16-19-28(36(56)41(61)47-23-17-2)48-39(59)31-20-18-24-53(31)42(62)35(27(5)6)52-40(60)34(26(3)4)51-37(57)29(21-22-32(54)64-44(7,8)9)49-38(58)30(25-33(55)65-45(10,11)12)50-43(63)66-46(13,14)15/h16-17,26-31,34-35H,1-2,18-25H2,3-15H3,(H,47,61)(H,48,59)(H,49,58)(H,50,63)(H,51,57)(H,52,60)/t28?,29-,30-,31+,34-,35-/m0/s1
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UniProtKB/TrEMBL

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n/an/a 570n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition against hepatitis C virus protease NS3 activity

Bioorg Med Chem Lett 10: 711-3 (2000)


BindingDB Entry DOI: 10.7270/Q2NK3D82
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50087567
PNG
((S)-4-((S)-1-{(S)-1-[(R)-2-((S)-1-Allylaminooxalyl...)
Show SMILES CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C45H75N7O13/c1-16-22-46-40(60)35(55)27(17-2)47-38(58)30-19-18-23-52(30)41(61)34(26(5)6)51-39(59)33(25(3)4)50-36(56)28(20-21-31(53)63-43(7,8)9)48-37(57)29(24-32(54)64-44(10,11)12)49-42(62)65-45(13,14)15/h16,25-30,33-34H,1,17-24H2,2-15H3,(H,46,60)(H,47,58)(H,48,57)(H,49,62)(H,50,56)(H,51,59)/t27-,28-,29-,30+,33-,34-/m0/s1
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n/an/a 840n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition against hepatitis C virus protease NS3 activity

Bioorg Med Chem Lett 10: 711-3 (2000)


BindingDB Entry DOI: 10.7270/Q2NK3D82
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50087565
PNG
((S)-4-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C29H46N6O12S/c1-13(2)22(33-24(41)16(8-9-20(37)38)31-25(42)17(11-21(39)40)30-15(5)36)27(44)34-23(14(3)4)28(45)35-10-6-7-19(35)26(43)32-18(12-48)29(46)47/h13-14,16-19,22-23,48H,6-12H2,1-5H3,(H,30,36)(H,31,42)(H,32,43)(H,33,41)(H,34,44)(H,37,38)(H,39,40)(H,46,47)/t16-,17-,18-,19+,22-,23-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition against hepatitis C virus protease NS3 activity

Bioorg Med Chem Lett 10: 711-3 (2000)


BindingDB Entry DOI: 10.7270/Q2NK3D82
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50087563
PNG
((S)-4-((S)-2-Amino-3-carboxy-propionylamino)-4-[(S...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)NC(CC=C)C(=O)C(=O)C1CCC=CC1 |c:51|
Show InChI InChI=1S/C36H54N6O11/c1-6-11-23(31(48)30(47)21-12-8-7-9-13-21)38-34(51)25-14-10-17-42(25)36(53)29(20(4)5)41-35(52)28(19(2)3)40-33(50)24(15-16-26(43)44)39-32(49)22(37)18-27(45)46/h6-8,19-25,28-29H,1,9-18,37H2,2-5H3,(H,38,51)(H,39,49)(H,40,50)(H,41,52)(H,43,44)(H,45,46)/t21?,22-,23?,24-,25+,28-,29-/m0/s1
PDB
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UniProtKB/TrEMBL

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n/an/a 4.23E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition against hepatitis C virus protease NS3 activity

Bioorg Med Chem Lett 10: 711-3 (2000)


BindingDB Entry DOI: 10.7270/Q2NK3D82
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50087562
PNG
(3-{[(R)-1-((S)-2-{(S)-2-[(S)-2-((S)-2-Amino-3-carb...)
Show SMILES COC(=O)C(=O)C(CC=C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C
Show InChI InChI=1S/C31H48N6O12/c1-7-9-18(25(42)31(48)49-6)33-28(45)20-10-8-13-37(20)30(47)24(16(4)5)36-29(46)23(15(2)3)35-27(44)19(11-12-21(38)39)34-26(43)17(32)14-22(40)41/h7,15-20,23-24H,1,8-14,32H2,2-6H3,(H,33,45)(H,34,43)(H,35,44)(H,36,46)(H,38,39)(H,40,41)/t17-,18?,19-,20+,23-,24-/m0/s1
PDB
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UniProtKB/TrEMBL

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n/an/a 4.34E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition against hepatitis C virus protease NS3 activity

Bioorg Med Chem Lett 10: 711-3 (2000)


BindingDB Entry DOI: 10.7270/Q2NK3D82
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50087568
PNG
((S)-4-((S)-1-{(S)-1-[(R)-2-(1-Allyl-5-methyl-2,3-d...)
Show SMILES CC(C)CC(=O)C(=O)C(CC=C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C
Show InChI InChI=1S/C34H54N6O11/c1-8-10-21(29(46)24(41)15-17(2)3)36-32(49)23-11-9-14-40(23)34(51)28(19(6)7)39-33(50)27(18(4)5)38-31(48)22(12-13-25(42)43)37-30(47)20(35)16-26(44)45/h8,17-23,27-28H,1,9-16,35H2,2-7H3,(H,36,49)(H,37,47)(H,38,48)(H,39,50)(H,42,43)(H,44,45)/t20-,21?,22-,23+,27-,28-/m0/s1
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UniProtKB/TrEMBL

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n/an/a 4.80E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition against hepatitis C virus protease NS3 activity

Bioorg Med Chem Lett 10: 711-3 (2000)


BindingDB Entry DOI: 10.7270/Q2NK3D82
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50087571
PNG
((S)-4-((S)-1-{(S)-1-[(R)-2-(1-Allyl-5-methyl-2,3-d...)
Show SMILES CC(C)CC(=O)C(=O)C(CC=C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C47H78N6O13/c1-17-19-29(38(57)33(54)24-26(2)3)48-41(60)32-20-18-23-53(32)43(62)37(28(6)7)52-42(61)36(27(4)5)51-39(58)30(21-22-34(55)64-45(8,9)10)49-40(59)31(25-35(56)65-46(11,12)13)50-44(63)66-47(14,15)16/h17,26-32,36-37H,1,18-25H2,2-16H3,(H,48,60)(H,49,59)(H,50,63)(H,51,58)(H,52,61)/t29?,30-,31-,32+,36-,37-/m0/s1
PDB
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UniProtKB/TrEMBL

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n/an/a>3.00E+4n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition against hepatitis C virus protease NS3 activity

Bioorg Med Chem Lett 10: 711-3 (2000)


BindingDB Entry DOI: 10.7270/Q2NK3D82
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50087566
PNG
(3-{[(R)-1-((S)-2-{(S)-2-[(S)-4-tert-Butoxycarbonyl...)
Show SMILES COC(=O)C(=O)C(CC=C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C44H72N6O14/c1-16-18-26(34(53)40(59)61-15)45-37(56)29-19-17-22-50(29)39(58)33(25(4)5)49-38(57)32(24(2)3)48-35(54)27(20-21-30(51)62-42(6,7)8)46-36(55)28(23-31(52)63-43(9,10)11)47-41(60)64-44(12,13)14/h16,24-29,32-33H,1,17-23H2,2-15H3,(H,45,56)(H,46,55)(H,47,60)(H,48,54)(H,49,57)/t26?,27-,28-,29+,32-,33-/m0/s1
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UniProtKB/TrEMBL

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n/an/a>3.00E+4n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition against hepatitis C virus protease NS3 activity

Bioorg Med Chem Lett 10: 711-3 (2000)


BindingDB Entry DOI: 10.7270/Q2NK3D82
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%