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Compile Data Set for Download or QSAR

Found 4438 hits with Last Name = 'kim' and Initial = 't'   
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
Human immunodeficiency virus type 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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0.0140n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065080
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)Nc2nccs2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C38H36N6O4S/c45-34-32(20-25-8-3-1-4-9-25)43(23-27-12-7-13-29(18-27)36(47)41-37-39-16-17-49-37)38(48)44(24-28-14-15-31-30(19-28)22-40-42-31)33(35(34)46)21-26-10-5-2-6-11-26/h1-19,22,32-35,45-46H,20-21,23-24H2,(H,40,42)(H,39,41,47)/t32-,33-,34+,35+/m1/s1
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0.0160n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065075
PNG
((4R,5S,6S,7R)-1-{3-[(1H-Benzoimidazol-2-ylmethyl)-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(NCc3nc4ccccc4[nH]3)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C42H41N7O3/c50-40-37(22-28-10-3-1-4-11-28)48(26-30-14-9-15-33(21-30)43-25-39-45-35-16-7-8-17-36(35)46-39)42(52)49(27-31-18-19-34-32(20-31)24-44-47-34)38(41(40)51)23-29-12-5-2-6-13-29/h1-21,24,37-38,40-41,43,50-51H,22-23,25-27H2,(H,44,47)(H,45,46)/t37-,38-,40+,41+/m1/s1
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0.0160n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065086
PNG
(5-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(1H-...)
Show SMILES NC(=O)c1cc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)ccc1F
Show InChI InChI=1S/C35H34FN5O4/c36-28-13-11-25(16-27(28)34(37)44)21-41-31(18-23-9-5-2-6-10-23)33(43)32(42)30(17-22-7-3-1-4-8-22)40(35(41)45)20-24-12-14-29-26(15-24)19-38-39-29/h1-16,19,30-33,42-43H,17-18,20-21H2,(H2,37,44)(H,38,39)/t30-,31-,32+,33+/m1/s1
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0.0180n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 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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0.0180n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065089
PNG
((4R,5R,6R)-Tetrahydro-1,3-bis[(3-benzamide oxime)-...)
Show SMILES ONC(=N)c1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1
Show InChI InChI=1S/C35H38N6O4/c36-33(38-44)28-15-7-13-26(19-28)22-40-30(18-17-24-9-3-1-4-10-24)32(42)31(21-25-11-5-2-6-12-25)41(35(40)43)23-27-14-8-16-29(20-27)34(37)39-45/h1-16,19-20,30-32,42,44-45H,17-18,21-23H2,(H2,36,38)(H2,37,39)/t30-,31-,32-/m1/s1
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0.0180n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065078
PNG
((4R,5S,6S,7R)-1-(3-Amino-4-fluoro-benzyl)-4,7-dibe...)
Show SMILES Nc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)ccc1F
Show InChI InChI=1S/C34H34FN5O3/c35-27-13-11-25(16-28(27)36)21-40-31(18-23-9-5-2-6-10-23)33(42)32(41)30(17-22-7-3-1-4-8-22)39(34(40)43)20-24-12-14-29-26(15-24)19-37-38-29/h1-16,19,30-33,41-42H,17-18,20-21,36H2,(H,37,38)/t30-,31-,32+,33+/m1/s1
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0.0180n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM50063698
PNG
(4-Guanidino-benzoic acid 6-carbamimidoyl-naphthale...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ccc(cc1)-[#6](=O)-[#8]-c1ccc2cc(ccc2c1)-[#6](-[#7])=[#7]
Show InChI InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
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0.0200n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065087
PNG
((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-ind...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(c2)C(=O)Cn2ccnn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C38H37N7O4/c46-35(25-43-17-16-39-42-43)30-13-7-12-28(18-30)23-44-33(20-26-8-3-1-4-9-26)36(47)37(48)34(21-27-10-5-2-6-11-27)45(38(44)49)24-29-14-15-32-31(19-29)22-40-41-32/h1-19,22,33-34,36-37,47-48H,20-21,23-25H2,(H,40,41)/t33-,34-,36+,37+/m1/s1
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0.0210n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065071
PNG
((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-ind...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(c2)C(=O)Cn2cncn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C38H37N7O4/c46-35(23-43-25-39-24-41-43)30-13-7-12-28(16-30)21-44-33(18-26-8-3-1-4-9-26)36(47)37(48)34(19-27-10-5-2-6-11-27)45(38(44)49)22-29-14-15-32-31(17-29)20-40-42-32/h1-17,20,24-25,33-34,36-37,47-48H,18-19,21-23H2,(H,40,42)/t33-,34-,36+,37+/m1/s1
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0.0220n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 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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0.0230n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 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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0.0240n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065060
PNG
((4R,5S,6S,7R)-1-[4-Amino-3-(2H-pyrazol-3-yl)-benzy...)
Show SMILES Nc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)cc1-c1cc[nH]n1
Show InChI InChI=1S/C37H37N7O3/c38-30-13-11-27(18-29(30)32-15-16-39-42-32)23-44-34(20-25-9-5-2-6-10-25)36(46)35(45)33(19-24-7-3-1-4-8-24)43(37(44)47)22-26-12-14-31-28(17-26)21-40-41-31/h1-18,21,33-36,45-46H,19-20,22-23,38H2,(H,39,42)(H,40,41)/t33-,34-,35+,36+/m1/s1
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0.0250n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 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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0.0270n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065079
PNG
((4R,5S,6S,7R)-4,7-Dibenzyl-1-(4-fluoro-3-methylami...)
Show SMILES CNc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)ccc1F
Show InChI InChI=1S/C35H36FN5O3/c1-37-30-17-26(12-14-28(30)36)22-41-32(19-24-10-6-3-7-11-24)34(43)33(42)31(18-23-8-4-2-5-9-23)40(35(41)44)21-25-13-15-29-27(16-25)20-38-39-29/h2-17,20,31-34,37,42-43H,18-19,21-22H2,1H3,(H,38,39)/t31-,32-,33+,34+/m1/s1
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0.0270n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065069
PNG
((4R,5S,6S,7R)-1-{3-[(1H-Benzoimidazol-2-ylmethyl)-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc(F)c(NCc3nc4ccccc4[nH]3)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C42H40FN7O3/c43-32-17-15-30(20-36(32)44-24-39-46-34-13-7-8-14-35(34)47-39)26-50-38(22-28-11-5-2-6-12-28)41(52)40(51)37(21-27-9-3-1-4-10-27)49(42(50)53)25-29-16-18-33-31(19-29)23-45-48-33/h1-20,23,37-38,40-41,44,51-52H,21-22,24-26H2,(H,45,48)(H,46,47)/t37-,38-,40+,41+/m1/s1
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0.0280n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065067
PNG
((4R,5S,6S,7R)-1-(4-Amino-3-[1,2,4]triazol-1-yl-ben...)
Show SMILES Nc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)cc1-n1cncn1
Show InChI InChI=1S/C36H36N8O3/c37-29-13-11-27(18-31(29)44-23-38-22-40-44)21-43-33(17-25-9-5-2-6-10-25)35(46)34(45)32(16-24-7-3-1-4-8-24)42(36(43)47)20-26-12-14-30-28(15-26)19-39-41-30/h1-15,18-19,22-23,32-35,45-46H,16-17,20-21,37H2,(H,39,41)/t32-,33-,34+,35+/m1/s1
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0.0290n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065082
PNG
((4R,5S,6S,7R)-1-(4-Amino-benzyl)-4,7-dibenzyl-5,6-...)
Show SMILES Nc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)cc1
Show InChI InChI=1S/C34H35N5O3/c35-28-14-11-25(12-15-28)21-38-30(18-23-7-3-1-4-8-23)32(40)33(41)31(19-24-9-5-2-6-10-24)39(34(38)42)22-26-13-16-29-27(17-26)20-36-37-29/h1-17,20,30-33,40-41H,18-19,21-22,35H2,(H,36,37)/t30-,31-,32+,33+/m1/s1
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0.0300n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065064
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(Cc3ccc4[nH]ncc4c3)C2=O)c1
Show InChI InChI=1S/C34H35N5O3/c35-28-13-7-12-25(17-28)21-38-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)39(34(38)42)22-26-14-15-29-27(16-26)20-36-37-29/h1-17,20,30-33,40-41H,18-19,21-22,35H2,(H,36,37)/t30-,31-,32+,33+/m1/s1
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0.0300n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065074
PNG
((4R,5S,6S,7R)-1-(4-Amino-3-[1,2,3]triazol-1-yl-ben...)
Show SMILES Nc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)cc1-n1ccnn1
Show InChI InChI=1S/C36H36N8O3/c37-29-13-11-27(20-31(29)44-16-15-38-41-44)23-43-33(19-25-9-5-2-6-10-25)35(46)34(45)32(18-24-7-3-1-4-8-24)42(36(43)47)22-26-12-14-30-28(17-26)21-39-40-30/h1-17,20-21,32-35,45-46H,18-19,22-23,37H2,(H,39,40)/t32-,33-,34+,35+/m1/s1
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0.0340n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065068
PNG
((4R,5S,6S,7R)-1-(4-Amino-3-fluoro-benzyl)-4,7-dibe...)
Show SMILES Nc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)cc1F
Show InChI InChI=1S/C34H34FN5O3/c35-27-16-25(11-13-28(27)36)21-40-31(18-23-9-5-2-6-10-23)33(42)32(41)30(17-22-7-3-1-4-8-22)39(34(40)43)20-24-12-14-29-26(15-24)19-37-38-29/h1-16,19,30-33,41-42H,17-18,20-21,36H2,(H,37,38)/t30-,31-,32+,33+/m1/s1
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0.0360n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065091
PNG
((4R,5S,6S,7R)-1-(3-Acetyl-benzyl)-4,7-dibenzyl-5,6...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)c1
Show InChI InChI=1S/C36H36N4O4/c1-24(41)29-14-8-13-27(17-29)22-39-32(19-25-9-4-2-5-10-25)34(42)35(43)33(20-26-11-6-3-7-12-26)40(36(39)44)23-28-15-16-31-30(18-28)21-37-38-31/h2-18,21,32-35,42-43H,19-20,22-23H2,1H3,(H,37,38)/t32-,33-,34+,35+/m1/s1
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0.0360n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 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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0.0390n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065065
PNG
((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-ind...)
Show SMILES CNc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)c1
Show InChI InChI=1S/C35H37N5O3/c1-36-29-14-8-13-26(18-29)22-39-31(19-24-9-4-2-5-10-24)33(41)34(42)32(20-25-11-6-3-7-12-25)40(35(39)43)23-27-15-16-30-28(17-27)21-37-38-30/h2-18,21,31-34,36,41-42H,19-20,22-23H2,1H3,(H,37,38)/t31-,32-,33+,34+/m1/s1
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0.0390n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065073
PNG
(3-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(1H-...)
Show SMILES Cc1cccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]ncc5c4)C3=O)c2)n1
Show InChI InChI=1S/C41H40N6O4/c1-27-10-8-17-37(43-27)44-40(50)32-16-9-15-30(20-32)25-46-35(22-28-11-4-2-5-12-28)38(48)39(49)36(23-29-13-6-3-7-14-29)47(41(46)51)26-31-18-19-34-33(21-31)24-42-45-34/h2-21,24,35-36,38-39,48-49H,22-23,25-26H2,1H3,(H,42,45)(H,43,44,50)/t35-,36-,38+,39+/m1/s1
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0.0400n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065083
PNG
((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-ind...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(c2)-c2nnc[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C36H35N7O3/c44-33-31(18-24-8-3-1-4-9-24)42(21-26-12-7-13-28(16-26)35-37-23-39-41-35)36(46)43(22-27-14-15-30-29(17-27)20-38-40-30)32(34(33)45)19-25-10-5-2-6-11-25/h1-17,20,23,31-34,44-45H,18-19,21-22H2,(H,38,40)(H,37,39,41)/t31-,32-,33+,34+/m1/s1
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0.0410n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 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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0.0430n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 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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0.0450n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065092
PNG
((4R,5S,6S,7R)-1-(4-Amino-3-pyrazol-1-yl-benzyl)-4,...)
Show SMILES Nc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)cc1-n1cccn1
Show InChI InChI=1S/C37H37N7O3/c38-30-14-12-28(21-32(30)44-17-7-16-40-44)24-43-34(20-26-10-5-2-6-11-26)36(46)35(45)33(19-25-8-3-1-4-9-25)42(37(43)47)23-27-13-15-31-29(18-27)22-39-41-31/h1-18,21-22,33-36,45-46H,19-20,23-24,38H2,(H,39,41)/t33-,34-,35+,36+/m1/s1
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0.0450n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065085
PNG
((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-ind...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(c2)C(=O)Cn2nccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C38H37N7O4/c46-35(25-45-40-16-17-41-45)30-13-7-12-28(18-30)23-43-33(20-26-8-3-1-4-9-26)36(47)37(48)34(21-27-10-5-2-6-11-27)44(38(43)49)24-29-14-15-32-31(19-29)22-39-42-32/h1-19,22,33-34,36-37,47-48H,20-21,23-25H2,(H,39,42)/t33-,34-,36+,37+/m1/s1
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0.0460n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065090
PNG
(3-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(1H-...)
Show SMILES Cc1ccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]ncc5c4)C3=O)c2)nc1
Show InChI InChI=1S/C41H40N6O4/c1-27-15-18-37(42-23-27)44-40(50)32-14-8-13-30(19-32)25-46-35(21-28-9-4-2-5-10-28)38(48)39(49)36(22-29-11-6-3-7-12-29)47(41(46)51)26-31-16-17-34-33(20-31)24-43-45-34/h2-20,23-24,35-36,38-39,48-49H,21-22,25-26H2,1H3,(H,43,45)(H,42,44,50)/t35-,36-,38+,39+/m1/s1
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0.0480n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 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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0.0490n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 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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0.0500n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065066
PNG
((4R,5S,6S,7R)-1-(3-Amino-4-methyl-benzyl)-4,7-dibe...)
Show SMILES Cc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)cc1N
Show InChI InChI=1S/C35H37N5O3/c1-23-12-13-27(17-29(23)36)22-40-32(19-25-10-6-3-7-11-25)34(42)33(41)31(18-24-8-4-2-5-9-24)39(35(40)43)21-26-14-15-30-28(16-26)20-37-38-30/h2-17,20,31-34,41-42H,18-19,21-22,36H2,1H3,(H,37,38)/t31-,32-,33+,34+/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065062
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)Nc2ccccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C40H38N6O4/c47-37-34(22-27-10-3-1-4-11-27)45(25-29-14-9-15-31(20-29)39(49)43-36-16-7-8-19-41-36)40(50)46(26-30-17-18-33-32(21-30)24-42-44-33)35(38(37)48)23-28-12-5-2-6-13-28/h1-21,24,34-35,37-38,47-48H,22-23,25-26H2,(H,42,44)(H,41,43,49)/t34-,35-,37+,38+/m1/s1
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0.0510n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065072
PNG
((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-ind...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(Cn3cncn3)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H37N7O3/c45-35-33(18-26-8-3-1-4-9-26)43(22-29-13-7-12-28(16-29)21-42-25-38-24-40-42)37(47)44(23-30-14-15-32-31(17-30)20-39-41-32)34(36(35)46)19-27-10-5-2-6-11-27/h1-17,20,24-25,33-36,45-46H,18-19,21-23H2,(H,39,41)/t33-,34-,35+,36+/m1/s1
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0.0540n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065061
PNG
((4R,5S,6S,7R)-1-[4-Amino-3-(1H-[1,2,3]triazol-2-yl...)
Show SMILES Nc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)cc1-n1nccn1
Show InChI InChI=1S/C36H36N8O3/c37-29-13-11-27(20-31(29)44-39-15-16-40-44)23-43-33(19-25-9-5-2-6-10-25)35(46)34(45)32(18-24-7-3-1-4-8-24)42(36(43)47)22-26-12-14-30-28(17-26)21-38-41-30/h1-17,20-21,32-35,45-46H,18-19,22-23,37H2,(H,38,41)/t32-,33-,34+,35+/m1/s1
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0.0590n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065093
PNG
((4R,5S,6S,7R)-1-{3-[(Benzothiazol-2-ylmethyl)-amin...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(NCc3nc4ccccc4s3)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C42H40N6O3S/c49-40-36(22-28-10-3-1-4-11-28)47(26-30-14-9-15-33(21-30)43-25-39-45-35-16-7-8-17-38(35)52-39)42(51)48(27-31-18-19-34-32(20-31)24-44-46-34)37(41(40)50)23-29-12-5-2-6-13-29/h1-21,24,36-37,40-41,43,49-50H,22-23,25-27H2,(H,44,46)/t36-,37-,40+,41+/m1/s1
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0.0590n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065084
PNG
((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-ind...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(c2)C(=O)Cn2cccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C39H38N6O4/c46-36(26-43-18-8-17-41-43)31-14-7-13-29(19-31)24-44-34(21-27-9-3-1-4-10-27)37(47)38(48)35(22-28-11-5-2-6-12-28)45(39(44)49)25-30-15-16-33-32(20-30)23-40-42-33/h1-20,23,34-35,37-38,47-48H,21-22,24-26H2,(H,40,42)/t34-,35-,37+,38+/m1/s1
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0.0630n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 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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0.0660n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50195684
PNG
(1-[4-(3-fluoropropoxy)-3-methoxyphenyl]-5-hydroxy-...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OCCCF)c(OC)c2)ccc1O |w:6.6,13.13|
Show InChI InChI=1S/C24H25FO6/c1-29-23-14-17(6-10-21(23)28)4-8-19(26)16-20(27)9-5-18-7-11-22(24(15-18)30-2)31-13-3-12-25/h4-11,14-15,28H,3,12-13,16H2,1-2H3
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0.0700n/an/an/an/an/an/an/an/a



Sungkyunkwan University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]IMSB from beta amyloid protein 40


J Med Chem 49: 6111-9 (2006)


Article DOI: 10.1021/jm0607193
BindingDB Entry DOI: 10.7270/Q2J38TB2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065088
PNG
((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-ind...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(c2)C(=O)Cc2ccccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H39N5O4/c47-38(24-34-16-7-8-19-42-34)32-15-9-14-30(20-32)26-45-36(22-28-10-3-1-4-11-28)39(48)40(49)37(23-29-12-5-2-6-13-29)46(41(45)50)27-31-17-18-35-33(21-31)25-43-44-35/h1-21,25,36-37,39-40,48-49H,22-24,26-27H2,(H,43,44)/t36-,37-,39+,40+/m1/s1
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0.0730n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065081
PNG
((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-ind...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(Cn3nccn3)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H37N7O3/c45-35-33(20-26-8-3-1-4-9-26)42(23-28-12-7-13-29(18-28)25-44-39-16-17-40-44)37(47)43(24-30-14-15-32-31(19-30)22-38-41-32)34(36(35)46)21-27-10-5-2-6-11-27/h1-19,22,33-36,45-46H,20-21,23-25H2,(H,38,41)/t33-,34-,35+,36+/m1/s1
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0.0810n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1080
PNG
((4R,5R,6R)-Tetrahydro-1,3-bis[(3-benzamido)methyl]...)
Show SMILES NC(=O)c1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(N)=O)C2=O)c1 |r|
Show InChI InChI=1S/C35H36N4O4/c36-33(41)28-15-7-13-26(19-28)22-38-30(18-17-24-9-3-1-4-10-24)32(40)31(21-25-11-5-2-6-12-25)39(35(38)43)23-27-14-8-16-29(20-27)34(37)42/h1-16,19-20,30-32,40H,17-18,21-23H2,(H2,36,41)(H2,37,42)/t30-,31-,32-/m1/s1
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0.0880n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM164488
PNG
(US9066954, 373)
Show SMILES Fc1cc(F)cc(c1)-c1ccc2nnc(CNc3ccnc4cc(OCCn5cncn5)cnc34)n2n1
Show InChI InChI=1S/C24H18F2N10O/c25-16-7-15(8-17(26)9-16)19-1-2-22-32-33-23(36(22)34-19)12-29-20-3-4-28-21-10-18(11-30-24(20)21)37-6-5-35-14-27-13-31-35/h1-4,7-11,13-14H,5-6,12H2,(H,28,29)
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US Patent
0.100 -57.5n/an/an/an/an/a8.027



Amgen Inc.

US Patent


Assay Description
A PCR product covering residues 1058-1365 of c-Met (c-Met kinase domain) is generated from Human Liver QuickClone cDNA (Invitrogen) using forward pri...


US Patent US9066954 (2015)


BindingDB Entry DOI: 10.7270/Q2N878JD
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50323472
PNG
((R)-3-((2S,3S)-3-(2-(4-((2-aminoethyl)(ethyl)amino...)
Show SMILES CCN(CCN)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1 |r|
Show InChI InChI=1S/C39H51N5O6S/c1-6-43(17-16-40)28-18-24(2)35(25(3)19-28)50-22-32(46)41-30(20-26-12-8-7-9-13-26)34(47)38(49)44-23-51-39(4,5)36(44)37(48)42-33-29-15-11-10-14-27(29)21-31(33)45/h7-15,18-19,30-31,33-34,36,45,47H,6,16-17,20-23,40H2,1-5H3,(H,41,46)(H,42,48)/t30-,31+,33-,34-,36+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Plasmepsin 2


(Plasmodium falciparum)
BDBM50323469
PNG
((R)-3-((2S,3S)-3-(2-(4-((2-(dimethylamino)ethyl)(m...)
Show SMILES CN(C)CCN(C)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1 |r|
Show InChI InChI=1S/C40H53N5O6S/c1-25-19-29(44(7)18-17-43(5)6)20-26(2)36(25)51-23-33(47)41-31(21-27-13-9-8-10-14-27)35(48)39(50)45-24-52-40(3,4)37(45)38(49)42-34-30-16-12-11-15-28(30)22-32(34)46/h8-16,19-20,31-32,34-35,37,46,48H,17-18,21-24H2,1-7H3,(H,41,47)(H,42,49)/t31-,32+,34-,35-,37+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 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
PDB
MMDB

UniProtKB/TrEMBL

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0.110n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065077
PNG
((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-ind...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(Cn3ccnn3)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H37N7O3/c45-35-33(20-26-8-3-1-4-9-26)43(24-29-13-7-12-28(18-29)23-42-17-16-38-41-42)37(47)44(25-30-14-15-32-31(19-30)22-39-40-32)34(36(35)46)21-27-10-5-2-6-11-27/h1-19,22,33-36,45-46H,20-21,23-25H2,(H,39,40)/t33-,34-,35+,36+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

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0.110n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50065562
PNG
(CHEMBL96279 | [2-(6-Fluoro-2,2-dimethyl-chroman-8-...)
Show SMILES COc1ccc(CCCCNCCOc2cc(F)cc3CCC(C)(C)Oc23)cc1
Show InChI InChI=1S/C24H32FNO3/c1-24(2)12-11-19-16-20(25)17-22(23(19)29-24)28-15-14-26-13-5-4-6-18-7-9-21(27-3)10-8-18/h7-10,16-17,26H,4-6,11-15H2,1-3H3
Reactome pathway
KEGG

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0.149n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 on rat striatum using [3H]-spiperone as radioligand.


J Med Chem 41: 2765-78 (1998)


Article DOI: 10.1021/jm9707840
BindingDB Entry DOI: 10.7270/Q2K073CQ
More data for this
Ligand-Target Pair
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