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Compile Data Set for Download or QSAR

Found 6879 hits with Last Name = 'han' and Initial = 'q'   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM177
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(CN=O)c2)C(=O)N(Cc2cccc(CN=O)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H36N4O5/c40-33-31(19-25-9-3-1-4-10-25)38(23-29-15-7-13-27(17-29)21-36-43)35(42)39(24-30-16-8-14-28(18-30)22-37-44)32(34(33)41)20-26-11-5-2-6-12-26/h1-18,31-34,40-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.0100 -65.3n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM177
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(CN=O)c2)C(=O)N(Cc2cccc(CN=O)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H36N4O5/c40-33-31(19-25-9-3-1-4-10-25)38(23-29-15-7-13-27(17-29)21-36-43)35(42)39(24-30-16-8-14-28(18-30)22-37-44)32(34(33)41)20-26-11-5-2-6-12-26/h1-18,31-34,40-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC


J Med Chem 41: 2019-28 (1998)


Article DOI: 10.1021/jm9704199
BindingDB Entry DOI: 10.7270/Q29K49B0
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM162
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES ONC(=N)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1
Show InChI InChI=1S/C35H38N6O5/c36-33(38-45)27-15-7-13-25(17-27)21-40-29(19-23-9-3-1-4-10-23)31(42)32(43)30(20-24-11-5-2-6-12-24)41(35(40)44)22-26-14-8-16-28(18-26)34(37)39-46/h1-18,29-32,42-43,45-46H,19-22H2,(H2,36,38)(H2,37,39)/t29-,30-,31+,32+/m1/s1
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0.0100 -65.3n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company





J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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0.0130n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards Rabbit Coagulation factor X in a rabbit arterio-venous (A-V) shunt model


Bioorg Med Chem Lett 11: 641-5 (2001)


BindingDB Entry DOI: 10.7270/Q2RV0MZ2
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM160
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H40N8O5/c50-35-33(23-27-9-3-1-4-10-27)48(25-29-13-7-15-31(21-29)37(52)46-39-42-17-18-43-39)41(54)49(34(36(35)51)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(53)47-40-44-19-20-45-40/h1-22,33-36,50-51H,23-26H2,(H2,42,43,46,52)(H2,44,45,47,53)/t33-,34-,35+,36+/m1/s1
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0.0140 -64.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company





J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM178
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES CC(N=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(C)N=O)C2=O)c1
Show InChI InChI=1S/C37H40N4O5/c1-25(38-45)31-17-9-15-29(19-31)23-40-33(21-27-11-5-3-6-12-27)35(42)36(43)34(22-28-13-7-4-8-14-28)41(37(40)44)24-30-16-10-18-32(20-30)26(2)39-46/h3-20,25-26,33-36,42-43H,21-24H2,1-2H3/t25?,26?,33-,34-,35+,36+/m1/s1
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0.0180n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC


J Med Chem 41: 2019-28 (1998)


Article DOI: 10.1021/jm9704199
BindingDB Entry DOI: 10.7270/Q29K49B0
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM178
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES CC(N=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(C)N=O)C2=O)c1
Show InChI InChI=1S/C37H40N4O5/c1-25(38-45)31-17-9-15-29(19-31)23-40-33(21-27-11-5-3-6-12-27)35(42)36(43)34(22-28-13-7-4-8-14-28)41(37(40)44)24-30-16-10-18-32(20-30)26(2)39-46/h3-20,25-26,33-36,42-43H,21-24H2,1-2H3/t25?,26?,33-,34-,35+,36+/m1/s1
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0.0180 -63.8n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM161
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(1...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N6O3/c42-33-31(17-23-7-3-1-4-8-23)40(21-25-11-13-29-27(15-25)19-36-38-29)35(44)41(22-26-12-14-30-28(16-26)20-37-39-30)32(34(33)43)18-24-9-5-2-6-10-24/h1-16,19-20,31-34,42-43H,17-18,21-22H2,(H,36,38)(H,37,39)/t31-,32-,33+,34+/m1/s1
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0.0180 -63.8n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company





J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM155
PNG
(CHEMBL11266 | N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1
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0.0200 -63.5n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM12852
PNG
(4-{[2-(4-{[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trif...)
Show SMILES C[N+]1(Cc2ccccc2-c2ccc(NC(=O)c3cc(nn3-c3ccc4onc(N)c4c3)C(F)(F)F)c(F)c2)CCOCC1
Show InChI InChI=1S/C30H26F4N6O3/c1-40(10-12-42-13-11-40)17-19-4-2-3-5-21(19)18-6-8-24(23(31)14-18)36-29(41)25-16-27(30(32,33)34)37-39(25)20-7-9-26-22(15-20)28(35)38-43-26/h2-9,14-16H,10-13,17H2,1H3,(H2-,35,36,38,41)/p+1
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0.0200 -60.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 16: 1795-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.010
BindingDB Entry DOI: 10.7270/Q2FB515N
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50064592
PNG
((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(4-hydr...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)-c2cc[nH]n2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C36H36N4O4/c41-30-16-14-27(15-17-30)23-39-32(21-25-8-3-1-4-9-25)34(42)35(43)33(22-26-10-5-2-6-11-26)40(36(39)44)24-28-12-7-13-29(20-28)31-18-19-37-38-31/h1-20,32-35,41-43H,21-24H2,(H,37,38)/t32-,33-,34+,35+/m1/s1
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0.0210n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC


J Med Chem 41: 2019-28 (1998)


Article DOI: 10.1021/jm9704199
BindingDB Entry DOI: 10.7270/Q29K49B0
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50097624
PNG
(3-(3-Carbamimidoyl-phenyl)-3H-[1,2,3]triazole-4-ca...)
Show SMILES NC(=N)c1cccc(c1)-n1nncc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C22H19N7O3S/c23-21(24)15-4-3-5-17(12-15)29-19(13-26-28-29)22(30)27-16-10-8-14(9-11-16)18-6-1-2-7-20(18)33(25,31)32/h1-13H,(H3,23,24)(H,27,30)(H2,25,31,32)
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0.0230n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human Serine protease FXa


Bioorg Med Chem Lett 11: 641-5 (2001)


BindingDB Entry DOI: 10.7270/Q2RV0MZ2
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM164
PNG
((4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis(1H-indazol-5...)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N6O2/c42-34-32(16-13-24-7-3-1-4-8-24)40(22-26-11-14-30-28(17-26)20-36-38-30)35(43)41(33(34)19-25-9-5-2-6-10-25)23-27-12-15-31-29(18-27)21-37-39-31/h1-12,14-15,17-18,20-21,32-34,42H,13,16,19,22-23H2,(H,36,38)(H,37,39)/t32-,33-,34-/m1/s1
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0.0230 -63.2n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company





J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM182
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C39H38N6O3/c46-37-35(23-27-9-3-1-4-10-27)44(25-29-13-7-15-31(21-29)33-17-19-40-42-33)39(48)45(36(38(37)47)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)34-18-20-41-43-34/h1-22,35-38,46-47H,23-26H2,(H,40,42)(H,41,43)/t35-,36-,37+,38+/m1/s1
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0.0270 -62.8n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM182
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C39H38N6O3/c46-37-35(23-27-9-3-1-4-10-27)44(25-29-13-7-15-31(21-29)33-17-19-40-42-33)39(48)45(36(38(37)47)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)34-18-20-41-43-34/h1-22,35-38,46-47H,23-26H2,(H,40,42)(H,41,43)/t35-,36-,37+,38+/m1/s1
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0.0270n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC


J Med Chem 41: 2019-28 (1998)


Article DOI: 10.1021/jm9704199
BindingDB Entry DOI: 10.7270/Q29K49B0
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM154
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nccs2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1
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0.0300 -62.5n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM12693
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-(2-{[(3R)-3-h...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1)C(F)(F)F |r|
Show InChI InChI=1S/C31H27F3N6O3/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38/h1-10,15,22,41H,11-14,16-17H2,(H2,35,37)/t22-/m1/s1
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0.0300 -59.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Oryctolagus cuniculus)
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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0.0300n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human trypsin


Bioorg Med Chem Lett 11: 641-5 (2001)


BindingDB Entry DOI: 10.7270/Q2RV0MZ2
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM179
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES CCC(N=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(CC)N=O)C2=O)c1
Show InChI InChI=1S/C39H44N4O5/c1-3-33(40-47)31-19-11-17-29(21-31)25-42-35(23-27-13-7-5-8-14-27)37(44)38(45)36(24-28-15-9-6-10-16-28)43(39(42)46)26-30-18-12-20-32(22-30)34(4-2)41-48/h5-22,33-38,44-45H,3-4,23-26H2,1-2H3/t33?,34?,35-,36-,37+,38+/m1/s1
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0.0310 -62.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM180
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES CCCC(N=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(CCC)N=O)C2=O)c1
Show InChI InChI=1S/C41H48N4O5/c1-3-13-35(42-49)33-21-11-19-31(23-33)27-44-37(25-29-15-7-5-8-16-29)39(46)40(47)38(26-30-17-9-6-10-18-30)45(41(44)48)28-32-20-12-22-34(24-32)36(43-50)14-4-2/h5-12,15-24,35-40,46-47H,3-4,13-14,25-28H2,1-2H3/t35?,36?,37-,38-,39+,40+/m1/s1
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0.0310 -62.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM180
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES CCCC(N=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(CCC)N=O)C2=O)c1
Show InChI InChI=1S/C41H48N4O5/c1-3-13-35(42-49)33-21-11-19-31(23-33)27-44-37(25-29-15-7-5-8-16-29)39(46)40(47)38(26-30-17-9-6-10-18-30)45(41(44)48)28-32-20-12-22-34(24-32)36(43-50)14-4-2/h5-12,15-24,35-40,46-47H,3-4,13-14,25-28H2,1-2H3/t35?,36?,37-,38-,39+,40+/m1/s1
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0.0310n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC


J Med Chem 41: 2019-28 (1998)


Article DOI: 10.1021/jm9704199
BindingDB Entry DOI: 10.7270/Q29K49B0
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM179
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES CCC(N=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(CC)N=O)C2=O)c1
Show InChI InChI=1S/C39H44N4O5/c1-3-33(40-47)31-19-11-17-29(21-31)25-42-35(23-27-13-7-5-8-14-27)37(44)38(45)36(24-28-15-9-6-10-16-28)43(39(42)46)26-30-18-12-20-32(22-30)34(4-2)41-48/h5-22,33-38,44-45H,3-4,23-26H2,1-2H3/t33?,34?,35-,36-,37+,38+/m1/s1
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0.0310n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC


J Med Chem 41: 2019-28 (1998)


Article DOI: 10.1021/jm9704199
BindingDB Entry DOI: 10.7270/Q29K49B0
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50064599
PNG
((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)-c3cc[nH]n3)C2=O)c1
Show InChI InChI=1S/C36H37N5O3/c37-30-16-8-14-28(20-30)24-41-33(22-26-11-5-2-6-12-26)35(43)34(42)32(21-25-9-3-1-4-10-25)40(36(41)44)23-27-13-7-15-29(19-27)31-17-18-38-39-31/h1-20,32-35,42-43H,21-24,37H2,(H,38,39)/t32-,33-,34+,35+/m1/s1
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0.0350n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC


J Med Chem 41: 2019-28 (1998)


Article DOI: 10.1021/jm9704199
BindingDB Entry DOI: 10.7270/Q29K49B0
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM175
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)C(F)(F)F)C(=O)N(Cc2cccc(c2)C(=O)C(F)(F)F)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H32F6N2O5/c38-36(39,40)33(48)27-15-7-13-25(17-27)21-44-29(19-23-9-3-1-4-10-23)31(46)32(47)30(20-24-11-5-2-6-12-24)45(35(44)50)22-26-14-8-16-28(18-26)34(49)37(41,42)43/h1-18,29-32,46-47H,19-22H2/t29-,30-,31+,32+/m1/s1
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0.0370n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC


J Med Chem 41: 2019-28 (1998)


Article DOI: 10.1021/jm9704199
BindingDB Entry DOI: 10.7270/Q29K49B0
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50097626
PNG
(1-(3-Carbamimidoyl-phenyl)-1H-tetrazole-5-carboxyl...)
Show SMILES NC(=N)c1cccc(c1)-n1nnnc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C21H18N8O3S/c22-19(23)14-4-3-5-16(12-14)29-20(26-27-28-29)21(30)25-15-10-8-13(9-11-15)17-6-1-2-7-18(17)33(24,31)32/h1-12H,(H3,22,23)(H,25,30)(H2,24,31,32)
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0.0370n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human Serine protease FXa


Bioorg Med Chem Lett 11: 641-5 (2001)


BindingDB Entry DOI: 10.7270/Q2RV0MZ2
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM175
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)C(F)(F)F)C(=O)N(Cc2cccc(c2)C(=O)C(F)(F)F)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H32F6N2O5/c38-36(39,40)33(48)27-15-7-13-25(17-27)21-44-29(19-23-9-3-1-4-10-23)31(46)32(47)30(20-24-11-5-2-6-12-24)45(35(44)50)22-26-14-8-16-28(18-26)34(49)37(41,42)43/h1-18,29-32,46-47H,19-22H2/t29-,30-,31+,32+/m1/s1
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0.0370 -61.9n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM156
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-carbamoylphen...)
Show SMILES NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(N)=O)C2=O)c1
Show InChI InChI=1S/C35H36N4O5/c36-33(42)27-15-7-13-25(17-27)21-38-29(19-23-9-3-1-4-10-23)31(40)32(41)30(20-24-11-5-2-6-12-24)39(35(38)44)22-26-14-8-16-28(18-26)34(37)43/h1-18,29-32,40-41H,19-22H2,(H2,36,42)(H2,37,43)/t29-,30-,31+,32+/m1/s1
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0.0390 -61.8n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company





J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12681
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(dimethyl...)
Show SMILES CN(C)Cc1ccccc1-c1ccc(cc1)N1CCc2c(nn(c2C1=O)-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C29H25F3N6O2/c1-36(2)16-18-5-3-4-6-21(18)17-7-9-19(10-8-17)37-14-13-22-25(28(37)39)38(34-26(22)29(30,31)32)20-11-12-24-23(15-20)27(33)35-40-24/h3-12,15H,13-14,16H2,1-2H3,(H2,33,35)
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0.0400 -58.8n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50451005
PNG
(CHEMBL290376 | DuP-714)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O |r|
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0420n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM159
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H42N6O5/c52-41-37(27-31-13-3-1-4-14-31)50(29-33-17-11-19-35(25-33)43(54)48-39-21-7-9-23-46-39)45(56)51(38(42(41)53)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)44(55)49-40-22-8-10-24-47-40/h1-26,37-38,41-42,52-53H,27-30H2,(H,46,48,54)(H,47,49,55)/t37-,38-,41+,42+/m1/s1
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0.0430 -61.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company





J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM168
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hyd...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(O)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C34H34N4O4/c39-28-13-7-12-25(17-28)21-37-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)38(34(37)42)22-26-14-15-29-27(16-26)20-35-36-29/h1-17,20,30-33,39-41H,18-19,21-22H2,(H,35,36)/t30-,31-,32+,33+/m1/s1
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0.0450 -61.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM167
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-(1H...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(c2)C(O)=O)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N4O5/c40-32-30(18-23-8-3-1-4-9-23)38(21-25-12-7-13-27(16-25)34(42)43)35(44)39(22-26-14-15-29-28(17-26)20-36-37-29)31(33(32)41)19-24-10-5-2-6-11-24/h1-17,20,30-33,40-41H,18-19,21-22H2,(H,36,37)(H,42,43)/t30-,31-,32+,33+/m1/s1
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0.0490 -61.2n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM169
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3-(2-...)
Show SMILES OCCc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)c1
Show InChI InChI=1S/C36H38N4O4/c41-17-16-27-12-7-13-28(18-27)23-39-32(20-25-8-3-1-4-9-25)34(42)35(43)33(21-26-10-5-2-6-11-26)40(36(39)44)24-29-14-15-31-30(19-29)22-37-38-31/h1-15,18-19,22,32-35,41-43H,16-17,20-21,23-24H2,(H,37,38)/t32-,33-,34+,35+/m1/s1
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0.0500 -61.2n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12853
PNG
(Aminobenzisoxazole 2v | {[2-(4-{[1-(3-amino-1,2-be...)
Show SMILES C[N+](C)(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C28H24F4N6O2/c1-38(2,3)15-17-6-4-5-7-19(17)16-8-10-22(21(29)12-16)34-27(39)23-14-25(28(30,31)32)35-37(23)18-9-11-24-20(13-18)26(33)36-40-24/h4-14H,15H2,1-3H3,(H2-,33,34,36,39)/p+1
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0.0500 -58.2n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 16: 1795-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.010
BindingDB Entry DOI: 10.7270/Q2FB515N
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50064593
PNG
(3-{(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-2-oxo-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)C(=O)NCCN2CCOCC2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C43H48N6O5/c50-40-38(27-31-9-3-1-4-10-31)48(29-33-13-7-15-35(25-33)37-17-18-45-46-37)43(53)49(39(41(40)51)28-32-11-5-2-6-12-32)30-34-14-8-16-36(26-34)42(52)44-19-20-47-21-23-54-24-22-47/h1-18,25-26,38-41,50-51H,19-24,27-30H2,(H,44,52)(H,45,46)/t38-,39-,40+,41+/m1/s1
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0.0520n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC


J Med Chem 41: 2019-28 (1998)


Article DOI: 10.1021/jm9704199
BindingDB Entry DOI: 10.7270/Q29K49B0
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM187
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)-c2nnc[nH]2)C(=O)N(Cc2cccc(c2)-c2nnc[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H36N8O3/c46-33-31(19-25-9-3-1-4-10-25)44(21-27-13-7-15-29(17-27)35-38-23-40-42-35)37(48)45(32(34(33)47)20-26-11-5-2-6-12-26)22-28-14-8-16-30(18-28)36-39-24-41-43-36/h1-18,23-24,31-34,46-47H,19-22H2,(H,38,40,42)(H,39,41,43)/t31-,32-,33+,34+/m1/s1
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0.0520n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC


J Med Chem 41: 2019-28 (1998)


Article DOI: 10.1021/jm9704199
BindingDB Entry DOI: 10.7270/Q29K49B0
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM187
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)-c2nnc[nH]2)C(=O)N(Cc2cccc(c2)-c2nnc[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H36N8O3/c46-33-31(19-25-9-3-1-4-10-25)44(21-27-13-7-15-29(17-27)35-38-23-40-42-35)37(48)45(32(34(33)47)20-26-11-5-2-6-12-26)22-28-14-8-16-30(18-28)36-39-24-41-43-36/h1-18,23-24,31-34,46-47H,19-22H2,(H,38,40,42)(H,39,41,43)/t31-,32-,33+,34+/m1/s1
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0.0520 -61.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM172
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-acetylphenyl...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(C)=O)C2=O)c1
Show InChI InChI=1S/C37H38N2O5/c1-25(40)31-17-9-15-29(19-31)23-38-33(21-27-11-5-3-6-12-27)35(42)36(43)34(22-28-13-7-4-8-14-28)39(37(38)44)24-30-16-10-18-32(20-30)26(2)41/h3-20,33-36,42-43H,21-24H2,1-2H3/t33-,34-,35+,36+/m1/s1
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0.0600 -60.7n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM172
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-acetylphenyl...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(C)=O)C2=O)c1
Show InChI InChI=1S/C37H38N2O5/c1-25(40)31-17-9-15-29(19-31)23-38-33(21-27-11-5-3-6-12-27)35(42)36(43)34(22-28-13-7-4-8-14-28)39(37(38)44)24-30-16-10-18-32(20-30)26(2)41/h3-20,33-36,42-43H,21-24H2,1-2H3/t33-,34-,35+,36+/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC


J Med Chem 41: 2019-28 (1998)


Article DOI: 10.1021/jm9704199
BindingDB Entry DOI: 10.7270/Q29K49B0
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50097625
PNG
(4-(3-Carbamimidoyl-phenyl)-2-methyl-thiazole-5-car...)
Show SMILES Cc1nc(c(s1)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21N5O3S2/c1-14-28-21(16-5-4-6-17(13-16)23(25)26)22(33-14)24(30)29-18-11-9-15(10-12-18)19-7-2-3-8-20(19)34(27,31)32/h2-13H,1H3,(H3,25,26)(H,29,30)(H2,27,31,32)
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0.0600n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards Rabbit Coagulation factor X in a rabbit arterio-venous (A-V) shunt model


Bioorg Med Chem Lett 11: 641-5 (2001)


BindingDB Entry DOI: 10.7270/Q2RV0MZ2
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM157
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES CNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NC)C2=O)c1
Show InChI InChI=1S/C37H40N4O5/c1-38-35(44)29-17-9-15-27(19-29)23-40-31(21-25-11-5-3-6-12-25)33(42)34(43)32(22-26-13-7-4-8-14-26)41(37(40)46)24-28-16-10-18-30(20-28)36(45)39-2/h3-20,31-34,42-43H,21-24H2,1-2H3,(H,38,44)(H,39,45)/t31-,32-,33+,34+/m1/s1
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0.0660 -60.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company





J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Coagulation factor X


(Oryctolagus cuniculus)
BDBM50097625
PNG
(4-(3-Carbamimidoyl-phenyl)-2-methyl-thiazole-5-car...)
Show SMILES Cc1nc(c(s1)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21N5O3S2/c1-14-28-21(16-5-4-6-17(13-16)23(25)26)22(33-14)24(30)29-18-11-9-15(10-12-18)19-7-2-3-8-20(19)34(27,31)32/h2-13H,1H3,(H3,25,26)(H,29,30)(H2,27,31,32)
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0.0800n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human trypsin


Bioorg Med Chem Lett 11: 641-5 (2001)


BindingDB Entry DOI: 10.7270/Q2RV0MZ2
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12851
PNG
(1-{[2-(4-{[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trif...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(cc1C(=O)Nc1ccc(cc1F)-c1ccccc1C[n+]1ccccc1)C(F)(F)F
Show InChI InChI=1S/C30H20F4N6O2/c31-23-14-18(21-7-3-2-6-19(21)17-39-12-4-1-5-13-39)8-10-24(23)36-29(41)25-16-27(30(32,33)34)37-40(25)20-9-11-26-22(15-20)28(35)38-42-26/h1-16H,17H2,(H2-,35,36,38,41)/p+1
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0.0800 -57.1n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 16: 1795-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.010
BindingDB Entry DOI: 10.7270/Q2FB515N
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12659
PNG
(1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-5-[...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H17F4N5O4S/c1-39(36,37)21-5-3-2-4-15(21)13-6-8-18(17(26)10-13)31-24(35)19-12-22(25(27,28)29)32-34(19)14-7-9-20-16(11-14)23(30)33-38-20/h2-12H,1H3,(H2,30,33)(H,31,35)
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0.0900 -56.8n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


J Med Chem 48: 1729-44 (2005)


Article DOI: 10.1021/jm0497949
BindingDB Entry DOI: 10.7270/Q2BK19K9
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12690
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-(2-{[ethyl(me...)
Show SMILES CCN(C)Cc1ccccc1-c1ccc(cc1)N1CCc2c(nn(c2C1=O)-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C30H27F3N6O2/c1-3-37(2)17-19-6-4-5-7-22(19)18-8-10-20(11-9-18)38-15-14-23-26(29(38)40)39(35-27(23)30(31,32)33)21-12-13-25-24(16-21)28(34)36-41-25/h4-13,16H,3,14-15,17H2,1-2H3,(H2,34,36)
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<0.100<-56.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12661
PNG
(1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-5-[...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(cc1C(=O)Nc1ccc(cc1F)-c1ccncc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H15F4N7O4S/c24-15-7-11(13-5-6-30-10-19(13)39(29,36)37)1-3-16(15)31-22(35)17-9-20(23(25,26)27)32-34(17)12-2-4-18-14(8-12)21(28)33-38-18/h1-10H,(H2,28,33)(H,31,35)(H2,29,36,37)
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0.100 -56.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


J Med Chem 48: 1729-44 (2005)


Article DOI: 10.1021/jm0497949
BindingDB Entry DOI: 10.7270/Q2BK19K9
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12840
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-N-{2-fluoro-4-[2-(...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(cc1C(=O)Nc1ccc(cc1F)-c1ccccc1CN1CCCC1)C(F)(F)F
Show InChI InChI=1S/C29H24F4N6O2/c30-22-13-17(20-6-2-1-5-18(20)16-38-11-3-4-12-38)7-9-23(22)35-28(40)24-15-26(29(31,32)33)36-39(24)19-8-10-25-21(14-19)27(34)37-41-25/h1-2,5-10,13-15H,3-4,11-12,16H2,(H2,34,37)(H,35,40)
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0.100 -56.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 16: 1795-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.010
BindingDB Entry DOI: 10.7270/Q2FB515N
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12689
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(diethyla...)
Show SMILES CCN(CC)Cc1ccccc1-c1ccc(cc1)N1CCc2c(nn(c2C1=O)-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C31H29F3N6O2/c1-3-38(4-2)18-20-7-5-6-8-23(20)19-9-11-21(12-10-19)39-16-15-24-27(30(39)41)40(36-28(24)31(32,33)34)22-13-14-26-25(17-22)29(35)37-42-26/h5-14,17H,3-4,15-16,18H2,1-2H3,(H2,35,37)
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0.110 -56.3n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM170
PNG
(CHEMBL309557 | Cyclic Urea | [4R-(4,5,6,7)]-Methyl...)
Show SMILES COC(=O)Cc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)c1
Show InChI InChI=1S/C37H38N4O5/c1-46-34(42)21-27-13-8-14-28(17-27)23-40-32(19-25-9-4-2-5-10-25)35(43)36(44)33(20-26-11-6-3-7-12-26)41(37(40)45)24-29-15-16-31-30(18-29)22-38-39-31/h2-18,22,32-33,35-36,43-44H,19-21,23-24H2,1H3,(H,38,39)/t32-,33-,35+,36+/m1/s1
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0.110 -59.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12694
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-(2-{[(3S)-3-h...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@H](O)C1)C(F)(F)F |r|
Show InChI InChI=1S/C31H27F3N6O3/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38/h1-10,15,22,41H,11-14,16-17H2,(H2,35,37)/t22-/m0/s1
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0.120 -56.1n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
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