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PubMed code 1875332

Compile data set for download or QSAR
Found 30 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009241
PNG
(1-[1-[1-aminobutyloxycarbonyl-2-methyl-(1S)-propyl...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)CP(O)(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(N)=O
Show InChI InChI=1S/C43H67N6O9P/c1-25(2)33(37(44)50)46-40(53)35(27(5)6)47-38(51)31(22-29-18-14-12-15-19-29)24-59(56,57)32(23-30-20-16-13-17-21-30)45-39(52)34(26(3)4)48-41(54)36(28(7)8)49-42(55)58-43(9,10)11/h12-21,25-28,31-36H,22-24H2,1-11H3,(H2,44,50)(H,45,52)(H,46,53)(H,47,51)(H,48,54)(H,49,55)(H,56,57)/t31?,32-,33-,34-,35-,36-/m0/s1
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 0.0400n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009258
PNG
(2-[1-[1-carbamoyl-2-methyl-(1S)-propylcarbamoyl]-2...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)CP(O)(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C35H45N4O6P/c1-23(2)30(32(36)40)38-35(43)31(24(3)4)39-34(42)28(20-25-14-8-5-9-15-25)22-46(44,45)29(21-26-16-10-6-11-17-26)37-33(41)27-18-12-7-13-19-27/h5-19,23-24,28-31H,20-22H2,1-4H3,(H2,36,40)(H,37,41)(H,38,43)(H,39,42)(H,44,45)/t28?,29-,30-,31-/m0/s1
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 0.600n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009239
PNG
(CHEMBL311736 | methyl 2-{1-[1-(3-{2-carbamoyl-1-[1...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28+,29-,30?,31-,32?,33+,35-,36-/m0/s1
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 0.660n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009252
PNG
(CHEMBL266682 | methyl 2-[1-[7-[1-amino-(1S)-ethylc...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Show InChI InChI=1S/C55H81N13O11/c1-10-33(6)46(51(74)65-43(53(76)77)23-37-27-58-30-61-37)67-47(70)38(32(4)5)24-45(69)39(19-31(2)3)62-49(72)41(21-35-25-56-28-59-35)63-48(71)40(20-34-15-12-11-13-16-34)64-50(73)44-17-14-18-68(44)52(75)42(22-36-26-57-29-60-36)66-54(78)79-55(7,8)9/h11-13,15-16,25-33,38-46,69H,10,14,17-24H2,1-9H3,(H,56,59)(H,57,60)(H,58,61)(H,62,72)(H,63,71)(H,64,73)(H,65,74)(H,66,78)(H,67,70)(H,76,77)/t33-,38+,39+,40-,41-,42-,43-,44-,45+,46-/m0/s1
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 5n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)		BDBM50368642
PNG
(ACETYLPEPSTATIN)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O
Show InChI InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1
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 5n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV -2 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009240
PNG
(CHEMBL74502 | methyl 2-[1-[4-[1-[1-amino-(1S)-ethy...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C
Show InChI InChI=1S/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,19-,21+,22+,24-,25-/m0/s1
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 18n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50368642
PNG
(ACETYLPEPSTATIN)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O
Show InChI InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1
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 20n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)		BDBM50009252
PNG
(CHEMBL266682 | methyl 2-[1-[7-[1-amino-(1S)-ethylc...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Show InChI InChI=1S/C55H81N13O11/c1-10-33(6)46(51(74)65-43(53(76)77)23-37-27-58-30-61-37)67-47(70)38(32(4)5)24-45(69)39(19-31(2)3)62-49(72)41(21-35-25-56-28-59-35)63-48(71)40(20-34-15-12-11-13-16-34)64-50(73)44-17-14-18-68(44)52(75)42(22-36-26-57-29-60-36)66-54(78)79-55(7,8)9/h11-13,15-16,25-33,38-46,69H,10,14,17-24H2,1-9H3,(H,56,59)(H,57,60)(H,58,61)(H,62,72)(H,63,71)(H,64,73)(H,65,74)(H,66,78)(H,67,70)(H,76,77)/t33-,38+,39+,40-,41-,42-,43-,44-,45+,46-/m0/s1
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 35n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-2 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009255
PNG
(1N-[2-methyl-1-(2-pyridylmethylcarbamoyl)butyl]-5-...)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C34H59N5O4/c1-9-23(4)30(33(43)36-21-26-17-13-14-18-35-26)38-32(42)27(22(2)3)20-29(40)28(19-25-15-11-10-12-16-25)37-31(41)24(5)39-34(6,7)8/h13-14,17-18,22-25,27-30,39-40H,9-12,15-16,19-21H2,1-8H3,(H,36,43)(H,37,41)(H,38,42)/t23?,24-,27-,28-,29-,30-/m0/s1
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 70n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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 100n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)		BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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 100n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-2 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009245
PNG
(2-[1-[1-carbamoyl-2-methyl-(1S)-propylcarbamoyl]-2...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)C1CCCN1CP(O)(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C31H44N5O6P/c1-20(2)26(28(32)37)34-31(40)27(21(3)4)35-30(39)24-16-11-17-36(24)19-43(41,42)25(18-22-12-7-5-8-13-22)33-29(38)23-14-9-6-10-15-23/h5-10,12-15,20-21,24-27H,11,16-19H2,1-4H3,(H2,32,37)(H,33,38)(H,34,40)(H,35,39)(H,41,42)/t24?,25-,26-,27-/m0/s1
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 450n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009247
PNG
((S)-2-[(S)-2-((3S,4S)-4-{(S)-2-[(S)-2-((S)-2-Amino...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C
Show InChI InChI=1S/C31H50N6O9/c1-16(2)25(30(44)37-26(17(3)4)31(45)46-7)36-24(40)14-23(39)22(13-20-11-9-8-10-12-20)35-28(42)19(6)33-27(41)18(5)34-29(43)21(32)15-38/h8-12,16-19,21-23,25-26,38-39H,13-15,32H2,1-7H3,(H,33,41)(H,34,43)(H,35,42)(H,36,40)(H,37,44)/t18-,19-,21-,22-,23-,25-,26-/m0/s1
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 1.20E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM912
PNG
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O
Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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 1.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-1 protease; range 400-1400 nM

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009262
PNG
(1-[1-[1-[1-amino-2-hydroxy-(1S)-ethylcarboxamido]-...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCP(O)(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C
Show InChI InChI=1S/C31H51N6O10P/c1-17(2)25(30(43)37-26(18(3)4)31(44)47-7)35-23(39)13-14-48(45,46)24(15-21-11-9-8-10-12-21)36-28(41)20(6)33-27(40)19(5)34-29(42)22(32)16-38/h8-12,17-20,22,24-26,38H,13-16,32H2,1-7H3,(H,33,40)(H,34,42)(H,35,39)(H,36,41)(H,37,43)(H,45,46)/t19-,20-,22-,24-,25-,26-/m0/s1
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 4.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009246
PNG
((S)-2-((S)-2-Acetylamino-3-hydroxy-propionylamino)...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C35H55N9O11/c1-17(2)29(31(38)51)44-35(55)30(18(3)4)43-28(50)15-25(47)22(13-20-9-7-6-8-10-20)41-33(53)23(14-27(37)49)42-32(52)21(11-12-26(36)48)40-34(54)24(16-45)39-19(5)46/h6-10,17-18,21-25,29-30,45,47H,11-16H2,1-5H3,(H2,36,48)(H2,37,49)(H2,38,51)(H,39,46)(H,40,54)(H,41,53)(H,42,52)(H,43,50)(H,44,55)/t21-,22-,23-,24-,25-,29-,30-/m0/s1
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 3.90E+4n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50453057
PNG
(CHEMBL3085527)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C\C=C\c1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C40H51N5O5/c1-6-27(2)36(38(48)41-26-35-42-31-22-13-14-23-32(31)43-35)45-37(47)30(21-15-20-28-16-9-7-10-17-28)25-34(46)33(24-29-18-11-8-12-19-29)44-39(49)50-40(3,4)5/h7-20,22-23,27,30,33-34,36,46H,6,21,24-26H2,1-5H3,(H,41,48)(H,42,43)(H,44,49)(H,45,47)/b20-15+/t27-,30+,33-,34-,36-/m0/s1
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n/an/a 0.0300n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009242
PNG
(CHEMBL48565 | {(S)-1-[(1S,2S,3R,4S)-1-Benzyl-4-((S...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38-,39-,40+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009261
PNG
(CHEMBL308780 | [1-Benzyl-2-hydroxy-4-(2-hydroxy-in...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(O)C[C@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O5/c1-33(2,3)40-32(39)34-27(19-23-14-8-5-9-15-23)28(36)21-25(18-22-12-6-4-7-13-22)31(38)35-30-26-17-11-10-16-24(26)20-29(30)37/h4-17,25,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t25-,27+,28?,29+,30?/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009260
PNG
(1N-[4-amino(imino)methylamino-1-carbamoylbutyl]-2-...)
Show SMILES CCCC[C@H](CN[C@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C35H67N11O8/c1-7-10-13-23(43-33(53)28(20(4)9-3)46-34(54)29(21(5)47)42-22(6)48)19-41-25(14-11-8-2)31(51)45-26(16-17-27(36)49)32(52)44-24(30(37)50)15-12-18-40-35(38)39/h20-21,23-26,28-29,41,47H,7-19H2,1-6H3,(H2,36,49)(H2,37,50)(H,42,48)(H,43,53)(H,44,52)(H,45,51)(H,46,54)(H4,38,39,40)/t20-,21+,23+,24-,25+,26-,28-,29-/m0/s1
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n/an/a 0.780n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009253
PNG
(2N-(tert-butyl)-1-[3-[2-carbamoyl-1-(2-quinolylcar...)
Show SMILES CC(C)(C)NC(=O)C1CCCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C34H44N6O5/c1-34(2,3)39-33(45)28-15-9-10-18-40(28)21-29(41)26(19-22-11-5-4-6-12-22)37-32(44)27(20-30(35)42)38-31(43)25-17-16-23-13-7-8-14-24(23)36-25/h4-8,11-14,16-17,26-29,41H,9-10,15,18-21H2,1-3H3,(H2,35,42)(H,37,44)(H,38,43)(H,39,45)/t26-,27-,28?,29?/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM196
PNG
(A-74704 | CHEMBL307193 | benzyl N-[(1S)-1-{[(2S,4S...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C43H52N4O7/c1-29(2)37(46-42(51)53-27-33-21-13-7-14-22-33)40(49)44-35(25-31-17-9-5-10-18-31)39(48)36(26-32-19-11-6-12-20-32)45-41(50)38(30(3)4)47-43(52)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-39,48H,25-28H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t35-,36-,37-,38-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009256
PNG
(2-{1-[1-(2-{1-[1-(1-amino-2-methyl-(1S)-butanamide...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C42H68N10O11/c1-7-24(6)35(41(61)50-34(23(4)5)42(62)63)51-39(59)30-14-11-17-52(30)20-26(18-25-12-9-8-10-13-25)46-37(57)28(19-32(44)55)48-36(56)27(15-16-31(43)54)47-38(58)29(21-53)49-40(60)33(45)22(2)3/h8-10,12-13,22-24,26-30,33-35,53H,7,11,14-21,45H2,1-6H3,(H2,43,54)(H2,44,55)(H,46,57)(H,47,58)(H,48,56)(H,49,60)(H,50,61)(H,51,59)(H,62,63)/t24-,26-,27-,28-,29-,30-,33-,34-,35-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009259
PNG
(1-aminobutyloxycarbonyl-2-phenyl-(1S)-ethyl[2-[1-[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)CP(O)(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C38H51N4O7P/c1-26(2)21-32(36(45)40-31(34(39)43)23-28-17-11-7-12-18-28)41-35(44)30(22-27-15-9-6-10-16-27)25-50(47,48)33(24-29-19-13-8-14-20-29)42-37(46)49-38(3,4)5/h6-20,26,30-33H,21-25H2,1-5H3,(H2,39,43)(H,40,45)(H,41,44)(H,42,46)(H,47,48)/t30-,31-,32-,33-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009257
PNG
(((1S,2R,3S,4S)-1-Benzyl-4-tert-butoxycarbonylamino...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C28H40N2O6/c1-27(2,3)35-25(33)29-21(17-19-13-9-7-10-14-19)23(31)24(32)22(18-20-15-11-8-12-16-20)30-26(34)36-28(4,5)6/h7-16,21-24,31-32H,17-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-,23-,24+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009249
PNG
(1N-[1-[1-[1-benzyl-2-[2-[1-[1-carbamoyl-2-methyl-(...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(N)=O
Show InChI InChI=1S/C33H54N8O7/c1-18(2)26(28(35)43)39-33(48)27(19(3)4)40-32(47)25-13-10-14-41(25)16-23(15-22-11-8-7-9-12-22)38-30(45)21(6)36-29(44)20(5)37-31(46)24(34)17-42/h7-9,11-12,18-21,23-27,42H,10,13-17,34H2,1-6H3,(H2,35,43)(H,36,44)(H,37,46)(H,38,45)(H,39,48)(H,40,47)/t20-,21-,23-,24-,25-,26-,27-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009263
PNG
((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...)
Show SMILES CC(C)(C)OC(=O)C1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H42N4O7/c1-31(2,3)42-29(39)25-15-10-16-35(25)19-26(36)23(17-21-11-6-4-7-12-21)33-28(38)24(18-27(32)37)34-30(40)41-20-22-13-8-5-9-14-22/h4-9,11-14,23-26,36H,10,15-20H2,1-3H3,(H2,32,37)(H,33,38)(H,34,40)/t23-,24-,25?,26?/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009248
PNG
((2R,3S)-3-((4E,7E)-Nona-4,7-dienoyl)-oxirane-2-car...)
Show SMILES C\C=C\C\C=C\CCC(=O)[C@H]1O[C@H]1C(N)=O
Show InChI InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-1 protease in vitro

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50009244
PNG
(CHEMBL9735 | N-((1S,3S)-3-Acetylamino-1-benzyl-2-h...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(C)=O
Show InChI InChI=1S/C21H26N2O3/c1-15(24)22-19(13-17-9-5-3-6-10-17)21(26)20(23-16(2)25)14-18-11-7-4-8-12-18/h3-12,19-21,26H,13-14H2,1-2H3,(H,22,24)(H,23,25)/t19-,20-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)		BDBM50009248
PNG
((2R,3S)-3-((4E,7E)-Nona-4,7-dienoyl)-oxirane-2-car...)
Show SMILES C\C=C\C\C=C\CCC(=O)[C@H]1O[C@H]1C(N)=O
Show InChI InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1
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n/an/a 2.50E+6n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-2 protease (in vitro)

Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%