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Compile Data Set for Download or QSAR

Found 660 hits with Last Name = 'nugiel' and Initial = 'da'   
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)
BDBM7084
PNG
(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-4,7-...)
Show SMILES Nc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(N)cc3)N(Cc3cccc(c3)C(=O)Nc3nc4ccccc4[nH]3)C(=O)N2Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C49H46N10O5/c50-35-19-15-29(16-20-35)25-41-43(60)44(61)42(26-30-17-21-36(51)22-18-30)59(28-32-8-6-10-34(24-32)46(63)57-48-54-39-13-3-4-14-40(39)55-48)49(64)58(41)27-31-7-5-9-33(23-31)45(62)56-47-52-37-11-1-2-12-38(37)53-47/h1-24,41-44,60-61H,25-28,50-51H2,(H2,52,53,56,62)(H2,54,55,57,63)/t41-,42-,43+,44+/m1/s1
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0.0160 -64.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
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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0.0240 -63.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7088
PNG
(SD146 Analog 9)
Show SMILES COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(Cc3cccc(c3)C(=O)Nc3nc4ccccc4[nH]3)C(=O)N2Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C51H48N8O7/c1-65-37-21-17-31(18-22-37)27-43-45(60)46(61)44(28-32-19-23-38(66-2)24-20-32)59(30-34-10-8-12-36(26-34)48(63)57-50-54-41-15-5-6-16-42(41)55-50)51(64)58(43)29-33-9-7-11-35(25-33)47(62)56-49-52-39-13-3-4-14-40(39)53-49/h3-26,43-46,60-61H,27-30H2,1-2H3,(H2,52,53,56,62)(H2,54,55,57,63)/t43-,44-,45+,46+/m1/s1
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0.0260 -62.8n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7026
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc3OCCOc3c2)N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccc2OCCOc2c1
Show InChI InChI=1S/C37H38N2O9/c40-27-7-1-23(2-8-27)21-38-29(17-25-5-11-31-33(19-25)47-15-13-45-31)35(42)36(43)30(18-26-6-12-32-34(20-26)48-16-14-46-32)39(37(38)44)22-24-3-9-28(41)10-4-24/h1-12,19-20,29-30,35-36,40-43H,13-18,21-22H2/t29-,30-,35+,36+/m1/s1
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0.0300 -62.5n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7086
PNG
(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc(O)cc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1Cc1ccc(O)cc1
Show InChI InChI=1S/C49H44N8O7/c58-35-19-15-29(16-20-35)25-41-43(60)44(61)42(26-30-17-21-36(59)22-18-30)57(28-32-8-6-10-34(24-32)46(63)55-48-52-39-13-3-4-14-40(39)53-48)49(64)56(41)27-31-7-5-9-33(23-31)45(62)54-47-50-37-11-1-2-12-38(37)51-47/h1-24,41-44,58-61H,25-28H2,(H2,50,51,54,62)(H2,52,53,55,63)/t41-,42-,43+,44+/m1/s1
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0.0350 -62.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7085
PNG
(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES CN(C)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(cc3)N(C)C)N(Cc3cccc(c3)C(=O)Nc3nc4ccccc4[nH]3)C(=O)N2Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C53H54N10O5/c1-60(2)39-23-19-33(20-24-39)29-45-47(64)48(65)46(30-34-21-25-40(26-22-34)61(3)4)63(32-36-12-10-14-38(28-36)50(67)59-52-56-43-17-7-8-18-44(43)57-52)53(68)62(45)31-35-11-9-13-37(27-35)49(66)58-51-54-41-15-5-6-16-42(41)55-51/h5-28,45-48,64-65H,29-32H2,1-4H3,(H2,54,55,58,66)(H2,56,57,59,67)/t45-,46-,47+,48+/m1/s1
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0.0380 -61.9n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7090
PNG
(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES CC(C)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N1Cc1cccc(c1)C(=O)Nc1nc2ccccc2[nH]1
Show InChI InChI=1S/C46H46N8O5/c1-28(2)22-38-40(55)41(56)39(25-29-12-4-3-5-13-29)54(27-31-15-11-17-33(24-31)43(58)52-45-49-36-20-8-9-21-37(36)50-45)46(59)53(38)26-30-14-10-16-32(23-30)42(57)51-44-47-34-18-6-7-19-35(34)48-44/h3-21,23-24,28,38-41,55-56H,22,25-27H2,1-2H3,(H2,47,48,51,57)(H2,49,50,52,58)/t38-,39-,40+,41+/m1/s1
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0.0380 -61.9n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7024
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc3OCCOc3c2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc3ccccc3c2)[C@@H]1Cc1ccc2OCCOc2c1
Show InChI InChI=1S/C45H42N2O7/c48-43-37(23-29-11-15-39-41(25-29)53-19-17-51-39)46(27-31-9-13-33-5-1-3-7-35(33)21-31)45(50)47(28-32-10-14-34-6-2-4-8-36(34)22-32)38(44(43)49)24-30-12-16-40-42(26-30)54-20-18-52-40/h1-16,21-22,25-26,37-38,43-44,48-49H,17-20,23-24,27-28H2/t37-,38-,43+,44+/m1/s1
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0.0400 -61.7n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7020
PNG
((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-b...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C37H40N4O7/c38-27-5-1-3-25(15-27)21-40-29(17-23-7-9-31-33(19-23)47-13-11-45-31)35(42)36(43)30(18-24-8-10-32-34(20-24)48-14-12-46-32)41(37(40)44)22-26-4-2-6-28(39)16-26/h1-10,15-16,19-20,29-30,35-36,42-43H,11-14,17-18,21-22,38-39H2/t29-,30-,35+,36+/m1/s1
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0.0400 -61.7n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7019
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3cccc(c3)C(C)=O)C2=O)c1
Show InChI InChI=1S/C41H42N2O9/c1-25(44)31-7-3-5-29(17-31)23-42-33(19-27-9-11-35-37(21-27)51-15-13-49-35)39(46)40(47)34(20-28-10-12-36-38(22-28)52-16-14-50-36)43(41(42)48)24-30-6-4-8-32(18-30)26(2)45/h3-12,17-18,21-22,33-34,39-40,46-47H,13-16,19-20,23-24H2,1-2H3/t33-,34-,39+,40+/m1/s1
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0.0400 -61.7n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7031
PNG
((4R,5S,6S,7R)-4,7-bis(2H-1,3-benzodioxol-5-ylmethy...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccc4OCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCOc4c3)N(Cc3cccc(c3)C(C)=O)C2=O)c1
Show InChI InChI=1S/C39H38N2O9/c1-23(42)29-7-3-5-27(13-29)19-40-31(15-25-9-11-33-35(17-25)49-21-47-33)37(44)38(45)32(16-26-10-12-34-36(18-26)50-22-48-34)41(39(40)46)20-28-6-4-8-30(14-28)24(2)43/h3-14,17-18,31-32,37-38,44-45H,15-16,19-22H2,1-2H3/t31-,32-,37+,38+/m1/s1
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0.0430 -61.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7091
PNG
(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES CCCCCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N1Cc1cccc(c1)C(=O)Nc1nc2ccccc2[nH]1
Show InChI InChI=1S/C48H50N8O5/c1-2-3-4-8-25-40-42(57)43(58)41(28-31-15-6-5-7-16-31)56(30-33-18-14-20-35(27-33)45(60)54-47-51-38-23-11-12-24-39(38)52-47)48(61)55(40)29-32-17-13-19-34(26-32)44(59)53-46-49-36-21-9-10-22-37(36)50-46/h5-7,9-24,26-27,40-43,57-58H,2-4,8,25,28-30H2,1H3,(H2,49,50,53,59)(H2,51,52,54,60)/t40-,41-,42+,43+/m1/s1
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0.0460 -61.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7028
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1-benzofuran-5-y...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccc4OCCc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCc4c3)N(Cc3cccc(c3)C(C)=O)C2=O)c1
Show InChI InChI=1S/C41H42N2O7/c1-25(44)31-7-3-5-29(19-31)23-42-35(21-27-9-11-37-33(17-27)13-15-49-37)39(46)40(47)36(22-28-10-12-38-34(18-28)14-16-50-38)43(41(42)48)24-30-6-4-8-32(20-30)26(2)45/h3-12,17-20,35-36,39-40,46-47H,13-16,21-24H2,1-2H3/t35-,36-,39+,40+/m1/s1
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0.0480 -61.3n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7025
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C39H42N2O9/c42-23-27-5-1-25(2-6-27)21-40-31(17-29-9-11-33-35(19-29)49-15-13-47-33)37(44)38(45)32(18-30-10-12-34-36(20-30)50-16-14-48-34)41(39(40)46)22-26-3-7-28(24-43)8-4-26/h1-12,19-20,31-32,37-38,42-45H,13-18,21-24H2/t31-,32-,37+,38+/m1/s1
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0.0500 -61.2n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7089
PNG
(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES CC[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N1Cc1cccc(c1)C(=O)Nc1nc2ccccc2[nH]1
Show InChI InChI=1S/C44H42N8O5/c1-2-36-38(53)39(54)37(24-27-12-4-3-5-13-27)52(26-29-15-11-17-31(23-29)41(56)50-43-47-34-20-8-9-21-35(34)48-43)44(57)51(36)25-28-14-10-16-30(22-28)40(55)49-42-45-32-18-6-7-19-33(32)46-42/h3-23,36-39,53-54H,2,24-26H2,1H3,(H2,45,46,49,55)(H2,47,48,50,56)/t36-,37-,38+,39+/m1/s1
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0.0690 -60.3n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7034
PNG
((4R,5S,6S,7R)-1,3-bis[(3-acetylphenyl)methyl]-5,6-...)
Show SMILES CN1CCOc2ccc(C[C@@H]3[C@H](O)[C@@H](O)[C@@H](Cc4ccc5OCCN(C)c5c4)N(Cc4cccc(c4)C(C)=O)C(=O)N3Cc3cccc(c3)C(C)=O)cc12
Show InChI InChI=1S/C43H48N4O7/c1-27(48)33-9-5-7-31(19-33)25-46-37(23-29-11-13-39-35(21-29)44(3)15-17-53-39)41(50)42(51)38(24-30-12-14-40-36(22-30)45(4)16-18-54-40)47(43(46)52)26-32-8-6-10-34(20-32)28(2)49/h5-14,19-22,37-38,41-42,50-51H,15-18,23-26H2,1-4H3/t37-,38-,41+,42+/m1/s1
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0.0800 -59.9n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7075
PNG
((4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis({[4-(hydroxyme...)
Show SMILES COc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(OC)c3)N(Cc3ccc(CO)cc3)C(=O)N2Cc2ccc(CO)cc2)c1
Show InChI InChI=1S/C37H42N2O7/c1-45-31-7-3-5-29(17-31)19-33-35(42)36(43)34(20-30-6-4-8-32(18-30)46-2)39(22-26-11-15-28(24-41)16-12-26)37(44)38(33)21-25-9-13-27(23-40)14-10-25/h3-18,33-36,40-43H,19-24H2,1-2H3/t33-,34-,35+,36+/m1/s1
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0.110 -59.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7029
PNG
((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-b...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccc4OCCc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCc4c3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C37H40N4O5/c38-29-5-1-3-25(17-29)21-40-31(19-23-7-9-33-27(15-23)11-13-45-33)35(42)36(43)32(20-24-8-10-34-28(16-24)12-14-46-34)41(37(40)44)22-26-4-2-6-30(39)18-26/h1-10,15-18,31-32,35-36,42-43H,11-14,19-22,38-39H2/t31-,32-,35+,36+/m1/s1
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0.110 -59.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7021
PNG
((4R,5S,6S,7R)-1-[(3-aminophenyl)methyl]-4,7-bis(2,...)
Show SMILES CNc1cccc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C38H42N4O7/c1-40-29-7-3-5-27(17-29)23-42-31(19-25-9-11-33-35(21-25)49-15-13-47-33)37(44)36(43)30(18-24-8-10-32-34(20-24)48-14-12-46-32)41(38(42)45)22-26-4-2-6-28(39)16-26/h2-11,16-17,20-21,30-31,36-37,40,43-44H,12-15,18-19,22-23,39H2,1H3/t30-,31-,36+,37+/m1/s1
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0.110 -59.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7022
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES CNc1cccc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3cccc(NC)c3)C2=O)c1
Show InChI InChI=1S/C39H44N4O7/c1-40-29-7-3-5-27(17-29)23-42-31(19-25-9-11-33-35(21-25)49-15-13-47-33)37(44)38(45)32(20-26-10-12-34-36(22-26)50-16-14-48-34)43(39(42)46)24-28-6-4-8-30(18-28)41-2/h3-12,17-18,21-22,31-32,37-38,40-41,44-45H,13-16,19-20,23-24H2,1-2H3/t31-,32-,37+,38+/m1/s1
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0.140 -58.5n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7030
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1-benzofuran-5-y...)
Show SMILES CNc1cccc(CN2[C@H](Cc3ccc4OCCc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCc4c3)N(Cc3cccc(NC)c3)C2=O)c1
Show InChI InChI=1S/C39H44N4O5/c1-40-31-7-3-5-27(19-31)23-42-33(21-25-9-11-35-29(17-25)13-15-47-35)37(44)38(45)34(22-26-10-12-36-30(18-26)14-16-48-36)43(39(42)46)24-28-6-4-8-32(20-28)41-2/h3-12,17-20,33-34,37-38,40-41,44-45H,13-16,21-24H2,1-2H3/t33-,34-,37+,38+/m1/s1
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0.200 -57.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7078
PNG
((4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis({[4-(hydroxyme...)
Show SMILES COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(Cc3ccc(CO)cc3)C(=O)N2Cc2ccc(CO)cc2)cc1
Show InChI InChI=1S/C37H42N2O7/c1-45-31-15-11-25(12-16-31)19-33-35(42)36(43)34(20-26-13-17-32(46-2)18-14-26)39(22-28-5-9-30(24-41)10-6-28)37(44)38(33)21-27-3-7-29(23-40)8-4-27/h3-18,33-36,40-43H,19-24H2,1-2H3/t33-,34-,35+,36+/m1/s1
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0.240 -57.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7023
PNG
((4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-4,7-bis(2...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc3OCCOc3c2)N(CC2CC2)C(=O)N(CC2CC2)[C@@H]1Cc1ccc2OCCOc2c1
Show InChI InChI=1S/C31H38N2O7/c34-29-23(13-21-5-7-25-27(15-21)39-11-9-37-25)32(17-19-1-2-19)31(36)33(18-20-3-4-20)24(30(29)35)14-22-6-8-26-28(16-22)40-12-10-38-26/h5-8,15-16,19-20,23-24,29-30,34-35H,1-4,9-14,17-18H2/t23-,24-,29+,30+/m1/s1
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0.270 -56.8n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7083
PNG
(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](C2CCCCC2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1C1CCCCC1
Show InChI InChI=1S/C47H52N8O5/c56-41-39(31-15-3-1-4-16-31)54(27-29-13-11-19-33(25-29)43(58)52-45-48-35-21-7-8-22-36(35)49-45)47(60)55(40(42(41)57)32-17-5-2-6-18-32)28-30-14-12-20-34(26-30)44(59)53-46-50-37-23-9-10-24-38(37)51-46/h7-14,19-26,31-32,39-42,56-57H,1-6,15-18,27-28H2,(H2,48,49,52,58)(H2,50,51,53,59)/t39-,40-,41+,42+/m1/s1
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0.290 -56.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7081
PNG
(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES CC(C)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](CC(C)C)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N1Cc1cccc(c1)C(=O)Nc1nc2ccccc2[nH]1
Show InChI InChI=1S/C43H48N8O5/c1-25(2)19-35-37(52)38(53)36(20-26(3)4)51(24-28-12-10-14-30(22-28)40(55)49-42-46-33-17-7-8-18-34(33)47-42)43(56)50(35)23-27-11-9-13-29(21-27)39(54)48-41-44-31-15-5-6-16-32(31)45-41/h5-18,21-22,25-26,35-38,52-53H,19-20,23-24H2,1-4H3,(H2,44,45,48,54)(H2,46,47,49,55)/t35-,36-,37+,38+/m1/s1
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0.300 -56.5n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7082
PNG
(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES CCCCCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](CCCCCC)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N1Cc1cccc(c1)C(=O)Nc1nc2ccccc2[nH]1
Show InChI InChI=1S/C47H56N8O5/c1-3-5-7-9-25-39-41(56)42(57)40(26-10-8-6-4-2)55(30-32-18-16-20-34(28-32)44(59)53-46-50-37-23-13-14-24-38(37)51-46)47(60)54(39)29-31-17-15-19-33(27-31)43(58)52-45-48-35-21-11-12-22-36(35)49-45/h11-24,27-28,39-42,56-57H,3-10,25-26,29-30H2,1-2H3,(H2,48,49,52,58)(H2,50,51,53,59)/t39-,40-,41+,42+/m1/s1
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0.350 -56.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7033
PNG
((4R,5S,6S,7R)-4,7-bis[(3,5-dimethoxyphenyl)methyl]...)
Show SMILES COc1cc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cc(OC)cc(OC)c3)N(Cc3cccc(c3)C(C)=O)C(=O)N2Cc2cccc(c2)C(C)=O)cc(OC)c1
Show InChI InChI=1S/C41H46N2O9/c1-25(44)31-11-7-9-27(13-31)23-42-37(19-29-15-33(49-3)21-34(16-29)50-4)39(46)40(47)38(20-30-17-35(51-5)22-36(18-30)52-6)43(41(42)48)24-28-10-8-12-32(14-28)26(2)45/h7-18,21-22,37-40,46-47H,19-20,23-24H2,1-6H3/t37-,38-,39+,40+/m1/s1
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0.400 -55.8n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50306587
PNG
(6-Fluoro-N-(6-(4-methoxytetrahydro-2H-pyran-4-yl)p...)
Show SMILES COC1(CCOCC1)c1ccc(NC(=O)c2cc(=O)c3cc(F)cc(-c4c(C)nn(C)c4C)c3o2)cn1 |(27.97,-16.65,;26.65,-17.44,;26.66,-18.99,;26.66,-20.53,;27.99,-21.29,;29.33,-20.52,;29.33,-18.98,;27.99,-18.21,;25.33,-18.23,;24,-19,;22.66,-18.23,;22.67,-16.69,;21.33,-15.93,;20,-16.7,;20,-18.24,;18.66,-15.93,;18.66,-14.39,;17.31,-13.61,;17.31,-12.07,;15.98,-14.4,;14.65,-13.63,;13.32,-14.4,;11.99,-13.63,;13.32,-15.95,;14.65,-16.72,;14.65,-18.27,;15.9,-19.17,;17.36,-18.7,;15.42,-20.64,;13.88,-20.64,;12.98,-21.89,;13.41,-19.17,;11.94,-18.7,;15.99,-15.94,;17.33,-16.71,;23.99,-15.92,;25.32,-16.68,)|
Show InChI InChI=1S/C27H27FN4O5/c1-15-24(16(2)32(3)31-15)20-12-17(28)11-19-21(33)13-22(37-25(19)20)26(34)30-18-5-6-23(29-14-18)27(35-4)7-9-36-10-8-27/h5-6,11-14H,7-10H2,1-4H3,(H,30,34)
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0.430n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1B receptor expressed in CHO cells


J Med Chem 53: 1876-80 (2010)


Article DOI: 10.1021/jm901200t
BindingDB Entry DOI: 10.7270/Q25D8RZ0
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7074
PNG
((4R,5S,6S,7R)-4,7-bis[(4-fluorophenyl)methyl]-5,6-...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccc(F)cc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc(F)cc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H36F2N2O5/c36-29-13-9-23(10-14-29)17-31-33(42)34(43)32(18-24-11-15-30(37)16-12-24)39(20-26-3-7-28(22-41)8-4-26)35(44)38(31)19-25-1-5-27(21-40)6-2-25/h1-16,31-34,40-43H,17-22H2/t31-,32-,33+,34+/m1/s1
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0.440 -55.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7012
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis(2,3-dihydro-1,4...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc3OCCOc3c2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccc2OCCOc2c1
Show InChI InChI=1S/C37H38N2O7/c40-35-29(19-27-11-13-31-33(21-27)45-17-15-43-31)38(23-25-7-3-1-4-8-25)37(42)39(24-26-9-5-2-6-10-26)30(36(35)41)20-28-12-14-32-34(22-28)46-18-16-44-32/h1-14,21-22,29-30,35-36,40-41H,15-20,23-24H2/t29-,30-,35+,36+/m1/s1
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0.440 -55.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7076
PNG
((4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccc(F)c(F)c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc(F)c(F)c3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H34F4N2O5/c36-27-11-9-25(13-29(27)38)15-31-33(44)34(45)32(16-26-10-12-28(37)30(39)14-26)41(18-22-3-7-24(20-43)8-4-22)35(46)40(31)17-21-1-5-23(19-42)6-2-21/h1-14,31-34,42-45H,15-20H2/t31-,32-,33+,34+/m1/s1
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0.470 -55.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7027
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES CC(=O)c1cc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3ccc(F)c(c3)C(C)=O)C2=O)ccc1F
Show InChI InChI=1S/C41H40F2N2O9/c1-23(46)29-15-27(3-7-31(29)42)21-44-33(17-25-5-9-35-37(19-25)53-13-11-51-35)39(48)40(49)34(18-26-6-10-36-38(20-26)54-14-12-52-36)45(41(44)50)22-28-4-8-32(43)30(16-28)24(2)47/h3-10,15-16,19-20,33-34,39-40,48-49H,11-14,17-18,21-22H2,1-2H3/t33-,34-,39+,40+/m1/s1
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0.640 -54.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7018
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(...)
Show SMILES CN1CCOc2ccc(C[C@@H]3[C@H](O)[C@@H](O)[C@@H](Cc4ccc5OCCN(C)c5c4)N(Cc4ccccc4)C(=O)N3Cc3ccccc3)cc12
Show InChI InChI=1S/C39H44N4O5/c1-40-17-19-47-35-15-13-29(21-31(35)40)23-33-37(44)38(45)34(24-30-14-16-36-32(22-30)41(2)18-20-48-36)43(26-28-11-7-4-8-12-28)39(46)42(33)25-27-9-5-3-6-10-27/h3-16,21-22,33-34,37-38,44-45H,17-20,23-26H2,1-2H3/t33-,34-,37+,38+/m1/s1
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0.700 -54.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7066
PNG
((4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihyd...)
Show SMILES COc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(OC)c3)N(CC3CC3)C(=O)N2CC2CC2)c1
Show InChI InChI=1S/C29H38N2O5/c1-35-23-7-3-5-21(13-23)15-25-27(32)28(33)26(16-22-6-4-8-24(14-22)36-2)31(18-20-11-12-20)29(34)30(25)17-19-9-10-19/h3-8,13-14,19-20,25-28,32-33H,9-12,15-18H2,1-2H3/t25-,26-,27+,28+/m1/s1
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0.870n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50306591
PNG
(6-Fluoro-N-(6-(4-methoxytetrahydro-2H-pyran-4-yl)p...)
Show SMILES COC1(CCOCC1)c1ccc(NC(=O)C2CCc3cc(F)cc(-c4c(C)nn(C)c4C)c3O2)cn1 |(8.7,-32.23,;7.37,-33.01,;7.39,-34.56,;7.39,-36.1,;8.72,-36.86,;10.06,-36.09,;10.05,-34.55,;8.71,-33.78,;6.06,-33.8,;4.72,-34.57,;3.39,-33.8,;3.39,-32.26,;2.06,-31.5,;.73,-32.27,;.73,-33.81,;-.61,-31.5,;-.62,-29.96,;-1.96,-29.19,;-3.29,-29.97,;-4.62,-29.2,;-5.95,-29.98,;-7.29,-29.21,;-5.95,-31.52,;-4.62,-32.29,;-4.62,-33.84,;-3.38,-34.74,;-1.91,-34.27,;-3.85,-36.21,;-5.39,-36.21,;-6.3,-37.46,;-5.87,-34.75,;-7.33,-34.27,;-3.28,-31.52,;-1.94,-32.28,;4.71,-31.49,;6.05,-32.25,)|
Show InChI InChI=1S/C27H31FN4O4/c1-16-24(17(2)32(3)31-16)21-14-19(28)13-18-5-7-22(36-25(18)21)26(33)30-20-6-8-23(29-15-20)27(34-4)9-11-35-12-10-27/h6,8,13-15,22H,5,7,9-12H2,1-4H3,(H,30,33)
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0.960n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1B receptor expressed in CHO cells


J Med Chem 53: 1876-80 (2010)


Article DOI: 10.1021/jm901200t
BindingDB Entry DOI: 10.7270/Q25D8RZ0
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7016
PNG
((4R,5S,6S,7R)-4,7-bis(2H-1,3-benzodioxol-5-ylmethy...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc3OCOc3c2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C35H34N2O7/c38-33-27(15-25-11-13-29-31(17-25)43-21-41-29)36(19-23-7-3-1-4-8-23)35(40)37(20-24-9-5-2-6-10-24)28(34(33)39)16-26-12-14-30-32(18-26)44-22-42-30/h1-14,17-18,27-28,33-34,38-39H,15-16,19-22H2/t27-,28-,33+,34+/m1/s1
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1 -53.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7036
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis({...)
Show SMILES CC(C)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(cc3)C(C)C)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
Show InChI InChI=1S/C39H46N2O3/c1-27(2)33-19-15-29(16-20-33)23-35-37(42)38(43)36(24-30-17-21-34(22-18-30)28(3)4)41(26-32-13-9-6-10-14-32)39(44)40(35)25-31-11-7-5-8-12-31/h5-22,27-28,35-38,42-43H,23-26H2,1-4H3/t35-,36-,37+,38+/m1/s1
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1.10 -53.2n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7051
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc(O)cc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccc(O)cc1
Show InChI InChI=1S/C33H34N2O5/c36-27-15-11-23(12-16-27)19-29-31(38)32(39)30(20-24-13-17-28(37)18-14-24)35(22-26-9-5-2-6-10-26)33(40)34(29)21-25-7-3-1-4-8-25/h1-18,29-32,36-39H,19-22H2/t29-,30-,31+,32+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7017
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis(2,3-dihydro-1-b...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc3OCCc3c2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccc2OCCc2c1
Show InChI InChI=1S/C37H38N2O5/c40-35-31(21-27-11-13-33-29(19-27)15-17-43-33)38(23-25-7-3-1-4-8-25)37(42)39(24-26-9-5-2-6-10-26)32(36(35)41)22-28-12-14-34-30(20-28)16-18-44-34/h1-14,19-20,31-32,35-36,40-41H,15-18,21-24H2/t31-,32-,35+,36+/m1/s1
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1.20 -53.0n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7032
PNG
((4R,5S,6S,7R)-4,7-bis(2H-1,3-benzodioxol-5-ylmethy...)
Show SMILES CC(=O)c1cc(CN2[C@H](Cc3ccc4OCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCOc4c3)N(Cc3ccc(F)c(c3)C(C)=O)C2=O)ccc1F
Show InChI InChI=1S/C39H36F2N2O9/c1-21(44)27-11-25(3-7-29(27)40)17-42-31(13-23-5-9-33-35(15-23)51-19-49-33)37(46)38(47)32(14-24-6-10-34-36(16-24)52-20-50-34)43(39(42)48)18-26-4-8-30(41)28(12-26)22(2)45/h3-12,15-16,31-32,37-38,46-47H,13-14,17-20H2,1-2H3/t31-,32-,37+,38+/m1/s1
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1.5 -52.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50306588
PNG
(6-fluoro-8-(4-methylpiperazin-1-yl)-4-oxo-N-(4-(4-...)
Show SMILES CCC(=O)N1CCN(CC1)c1ccc(NC(=O)c2cc(=O)c3cc(F)cc(N4CCN(C)CC4)c3o2)cc1
Show InChI InChI=1S/C28H32FN5O4/c1-3-26(36)34-14-12-32(13-15-34)21-6-4-20(5-7-21)30-28(37)25-18-24(35)22-16-19(29)17-23(27(22)38-25)33-10-8-31(2)9-11-33/h4-7,16-18H,3,8-15H2,1-2H3,(H,30,37)
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1.70n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1B receptor expressed in CHO cells


J Med Chem 53: 1876-80 (2010)


Article DOI: 10.1021/jm901200t
BindingDB Entry DOI: 10.7270/Q25D8RZ0
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7046
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(...)
Show SMILES CS(=O)(=O)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(cc3)S(C)(=O)=O)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
Show InChI InChI=1S/C35H38N2O7S2/c1-45(41,42)29-17-13-25(14-18-29)21-31-33(38)34(39)32(22-26-15-19-30(20-16-26)46(2,43)44)37(24-28-11-7-4-8-12-28)35(40)36(31)23-27-9-5-3-6-10-27/h3-20,31-34,38-39H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
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2.5 -51.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7045
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis({...)
Show SMILES CSc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(SC)c3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)c1
Show InChI InChI=1S/C35H38N2O3S2/c1-41-29-17-9-15-27(19-29)21-31-33(38)34(39)32(22-28-16-10-18-30(20-28)42-2)37(24-26-13-7-4-8-14-26)35(40)36(31)23-25-11-5-3-6-12-25/h3-20,31-34,38-39H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
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2.5 -51.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7070
PNG
((4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-4,7-bis[(...)
Show SMILES COc1cc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cc(OC)cc(OC)c3)N(CC3CC3)C(=O)N2CC2CC2)cc(OC)c1
Show InChI InChI=1S/C31H42N2O7/c1-37-23-9-21(10-24(15-23)38-2)13-27-29(34)30(35)28(14-22-11-25(39-3)16-26(12-22)40-4)33(18-20-7-8-20)31(36)32(27)17-19-5-6-19/h9-12,15-16,19-20,27-30,34-35H,5-8,13-14,17-18H2,1-4H3/t27-,28-,29+,30+/m1/s1
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2.70n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7052
PNG
((4R,5S,6S,7R)-4,7-bis[(3-aminophenyl)methyl]-1,3-d...)
Show SMILES Nc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(N)c3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)c1
Show InChI InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)19-29-31(38)32(39)30(20-26-14-8-16-28(35)18-26)37(22-24-11-5-2-6-12-24)33(40)36(29)21-23-9-3-1-4-10-23/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
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2.80n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7068
PNG
((4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihyd...)
Show SMILES COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(CC3CC3)C(=O)N2CC2CC2)cc1
Show InChI InChI=1S/C29H38N2O5/c1-35-23-11-7-19(8-12-23)15-25-27(32)28(33)26(16-20-9-13-24(36-2)14-10-20)31(18-22-5-6-22)29(34)30(25)17-21-3-4-21/h7-14,21-22,25-28,32-33H,3-6,15-18H2,1-2H3/t25-,26-,27+,28+/m1/s1
PDB
MMDB

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2.90n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50426352
PNG
(CHEMBL2321996)
Show SMILES CN1CC=CC[C@@H](C1)c1ccc(Cl)c(Cl)c1 |r,c:3|
Show InChI InChI=1S/C13H15Cl2N/c1-16-7-3-2-4-11(9-16)10-5-6-12(14)13(15)8-10/h2-3,5-6,8,11H,4,7,9H2,1H3/t11-/m0/s1
NCI pathway
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KEGG

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3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50426355
PNG
(CHEMBL2321991)
Show SMILES OCC[C@@]1(CCCNC1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C13H17Cl2NO/c14-11-3-2-10(8-12(11)15)13(5-7-17)4-1-6-16-9-13/h2-3,8,16-17H,1,4-7,9H2/t13-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NET expressed in HEK cells


ACS Med Chem Lett 4: 46-51 (2013)


Article DOI: 10.1021/ml300262e
BindingDB Entry DOI: 10.7270/Q2FQ9XXK
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1676
PNG
((4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C33H34N2O3/c36-31-29(21-25-13-5-1-6-14-25)34(23-27-17-9-3-10-18-27)33(38)35(24-28-19-11-4-12-20-28)30(32(31)37)22-26-15-7-2-8-16-26/h1-20,29-32,36-37H,21-24H2/t29-,30-,31+,32+/m1/s1
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3.40 -50.3n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7037
PNG
((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis({...)
Show SMILES CSc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(SC)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
Show InChI InChI=1S/C35H38N2O3S2/c1-41-29-17-13-25(14-18-29)21-31-33(38)34(39)32(22-26-15-19-30(42-2)20-16-26)37(24-28-11-7-4-8-12-28)35(40)36(31)23-27-9-5-3-6-10-27/h3-20,31-34,38-39H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
PDB
MMDB

B.MOAD
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PC cid
PC sid
UniChem
Article
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3.40 -50.3n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
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