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Compile Data Set for Download or QSAR

Found 180 hits with Last Name = 'giuliani' and Initial = 'ea'   
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)
BDBM50006828
PNG
(2-(2-{[1-(3-{2-[2-(2-Amino-3-hydroxy-propionylamin...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C40H66N8O10/c1-8-24(6)34(39(56)46-33(23(4)5)40(57)58-7)47-38(55)30-15-12-16-48(30)20-31(50)27(18-25-13-10-9-11-14-25)43-37(54)29(19-32(42)51)45-36(53)28(17-22(2)3)44-35(52)26(41)21-49/h9-11,13-14,22-24,26-31,33-34,49-50H,8,12,15-21,41H2,1-7H3,(H2,42,51)(H,43,54)(H,44,52)(H,45,53)(H,46,56)(H,47,55)/t24-,26-,27+,28-,29-,30+,31+,33-,34-/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV-Protease, using a peptide hydrolysis assay


J Med Chem 35: 2525-33 (1992)


Article DOI: 10.1021/jm00092a002
BindingDB Entry DOI: 10.7270/Q2PC31C3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM762
PNG
(BocPhe[CHOH(CH2)3CH=CHPhCO]IleAMBI | L-687,908 | t...)
Show SMILES CCC(C)C(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?/m1/s1
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n/an/a 0.0300n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm0308904
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1277
PNG
(L-682, 679 analog 36 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCC(O)CO
Show InChI InChI=1S/C32H47N3O7/c1-21(2)28(30(40)33-19-25(37)20-36)35-29(39)24(16-22-12-8-6-9-13-22)18-27(38)26(17-23-14-10-7-11-15-23)34-31(41)42-32(3,4)5/h6-15,21,24-28,36-38H,16-20H2,1-5H3,(H,33,40)(H,34,41)(H,35,39)/t24-,25?,26+,27+,28+/m1/s1
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n/an/a 0.0500n/an/an/an/a5.530



Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM761
PNG
(Hydroxyethylene deriv. 12 | tert-butyl N-[(2S,3S,5...)
Show SMILES CCC(C)C(NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C38H49N5O5/c1-6-25(2)34(36(46)39-24-33-40-29-19-13-14-20-30(29)41-33)43-35(45)28(21-26-15-9-7-10-16-26)23-32(44)31(22-27-17-11-8-12-18-27)42-37(47)48-38(3,4)5/h7-20,25,28,31-32,34,44H,6,21-24H2,1-5H3,(H,39,46)(H,40,41)(H,42,47)(H,43,45)/t25?,28-,31+,32+,34?/m1/s1
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n/an/a 0.0700n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm0308904
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50072639
PNG
((S)-2-(2-{[(S)-2-((R)-2-Amino-3-mercapto-propylami...)
Show SMILES CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NC[C@@H](N)CS
Show InChI InChI=1S/C27H42N4O3S2/c1-4-19(2)25(29-14-22(28)18-35)16-31(17-26(32)30-24(27(33)34)12-13-36-3)15-21-10-7-9-20-8-5-6-11-23(20)21/h5-11,19,22,24-25,29,35H,4,12-18,28H2,1-3H3,(H,30,32)(H,33,34)/t19?,22-,24+,25-/m1/s1
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n/an/a 0.123n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]- FPP incorporation into recombinant Ha-Ras by farnesyl transferase at 10 pM


Bioorg Med Chem Lett 8: 3311-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00586-1
BindingDB Entry DOI: 10.7270/Q2G44QSV
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50369371
PNG
(CHEMBL1790750)
Show SMILES CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCO)C(O)=O)Cc1cccc2ccccc12)NC[C@@H](N)CS
Show InChI InChI=1S/C26H40N4O4S/c1-3-18(2)24(28-13-21(27)17-35)15-30(16-25(32)29-23(11-12-31)26(33)34)14-20-9-6-8-19-7-4-5-10-22(19)20/h4-10,18,21,23-24,28,31,35H,3,11-17,27H2,1-2H3,(H,29,32)(H,33,34)/t18-,21-,23+,24-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase


J Med Chem 41: 2651-6 (1998)


Article DOI: 10.1021/jm9800907
BindingDB Entry DOI: 10.7270/Q2WW7JCV
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM760
PNG
(Hydroxyethylene deriv. 11 | tert-butyl N-[(2S,3S,5...)
Show SMILES CCC(C)C(NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCC(O)CO
Show InChI InChI=1S/C33H49N3O7/c1-6-22(2)29(31(41)34-20-26(38)21-37)36-30(40)25(17-23-13-9-7-10-14-23)19-28(39)27(18-24-15-11-8-12-16-24)35-32(42)43-33(3,4)5/h7-16,22,25-29,37-39H,6,17-21H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)/t22?,25-,26?,27+,28+,29?/m1/s1
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n/an/a 0.150n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm0308904
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1276
PNG
(L-682, 679 analog 35 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCC(O)CO
Show InChI InChI=1S/C33H49N3O7/c1-6-22(2)29(31(41)34-20-26(38)21-37)36-30(40)25(17-23-13-9-7-10-14-23)19-28(39)27(18-24-15-11-8-12-16-24)35-32(42)43-33(3,4)5/h7-16,22,25-29,37-39H,6,17-21H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)/t22?,25-,26?,27+,28+,29+/m1/s1
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n/an/a 0.150n/an/an/an/a5.530



Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM753
PNG
(Hydroxyethylene deriv. 4 | Hydroxyethylene dipepti...)
Show SMILES CC(C)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)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C41H54N4O6/c1-28(2)24-35(39(49)43-34(37(42)47)26-31-20-13-8-14-21-31)44-38(48)32(23-15-22-29-16-9-6-10-17-29)27-36(46)33(25-30-18-11-7-12-19-30)45-40(50)51-41(3,4)5/h6-22,28,32-36,46H,23-27H2,1-5H3,(H2,42,47)(H,43,49)(H,44,48)(H,45,50)/b22-15+/t32-,33+,34+,35+,36+/m1/s1
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n/an/a 0.150n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm0308904
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1269
PNG
(L-682, 679 analog 28 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H47N3O5/c1-25(2)32(34(42)37-24-28-19-13-8-14-20-28)39-33(41)29(21-26-15-9-6-10-16-26)23-31(40)30(22-27-17-11-7-12-18-27)38-35(43)44-36(3,4)5/h6-20,25,29-32,40H,21-24H2,1-5H3,(H,37,42)(H,38,43)(H,39,41)/t29-,30+,31+,32+/m1/s1
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n/an/a 0.240n/an/an/an/a5.530



Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1266
PNG
(L-682, 679 analog 25 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C39H52N4O6/c1-6-26(2)34(37(47)41-32(35(40)45)24-29-20-14-9-15-21-29)43-36(46)30(22-27-16-10-7-11-17-27)25-33(44)31(23-28-18-12-8-13-19-28)42-38(48)49-39(3,4)5/h7-21,26,30-34,44H,6,22-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,48)(H,43,46)/t26?,30-,31+,32+,33+,34+/m1/s1
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n/an/a 0.25n/an/an/an/a5.530



Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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n/an/a 0.340n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV protease, using a peptide hydrolysis assay


J Med Chem 35: 2525-33 (1992)


Article DOI: 10.1021/jm00092a002
BindingDB Entry DOI: 10.7270/Q2PC31C3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1275
PNG
(L-682, 679 analog 34 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C31H45N3O6/c1-21(2)27(29(38)32-16-17-35)34-28(37)24(18-22-12-8-6-9-13-22)20-26(36)25(19-23-14-10-7-11-15-23)33-30(39)40-31(3,4)5/h6-15,21,24-27,35-36H,16-20H2,1-5H3,(H,32,38)(H,33,39)(H,34,37)/t24-,25+,26+,27+/m1/s1
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n/an/a 0.440n/an/an/an/a5.530



Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM881
PNG
(L-685,434 derivative | L-689,502 | N-(2(R)-Hydroxy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H51N3O7/c1-39(2,3)49-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)48-22-19-42-17-20-47-21-18-42/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
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n/an/a 0.450n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV protease, using a peptide hydrolysis assay


J Med Chem 35: 2525-33 (1992)


Article DOI: 10.1021/jm00092a002
BindingDB Entry DOI: 10.7270/Q2PC31C3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1274
PNG
(L-682, 679 analog 33 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C32H47N3O6/c1-6-22(2)28(30(39)33-17-18-36)35-29(38)25(19-23-13-9-7-10-14-23)21-27(37)26(20-24-15-11-8-12-16-24)34-31(40)41-32(3,4)5/h7-16,22,25-28,36-37H,6,17-21H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/t22?,25-,26+,27+,28+/m1/s1
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n/an/a 0.460n/an/an/an/a5.530



Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM751
PNG
(CHEMBL289195 | Hydroxyethylene dipeptide isostere ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34+/m1/s1
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n/an/a 0.600n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm0308904
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM751
PNG
(CHEMBL289195 | Hydroxyethylene dipeptide isostere ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34+/m1/s1
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Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM759
PNG
(Hydroxyethylene deriv. 10 | tert-butyl N-[(2S,3S,5...)
Show SMILES CCC(C)C(NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H49N3O5/c1-6-26(2)33(35(43)38-25-29-20-14-9-15-21-29)40-34(42)30(22-27-16-10-7-11-17-27)24-32(41)31(23-28-18-12-8-13-19-28)39-36(44)45-37(3,4)5/h7-21,26,30-33,41H,6,22-25H2,1-5H3,(H,38,43)(H,39,44)(H,40,42)/t26?,30-,31+,32+,33?/m1/s1
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n/an/a 0.710n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm0308904
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1268
PNG
(L-682, 679 analog 27 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H49N3O5/c1-6-26(2)33(35(43)38-25-29-20-14-9-15-21-29)40-34(42)30(22-27-16-10-7-11-17-27)24-32(41)31(23-28-18-12-8-13-19-28)39-36(44)45-37(3,4)5/h7-21,26,30-33,41H,6,22-25H2,1-5H3,(H,38,43)(H,39,44)(H,40,42)/t26?,30-,31+,32+,33+/m1/s1
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Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1258
PNG
(L-682, 679 analog 17 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1
Show InChI InChI=1S/C32H39N3O5/c1-32(2,3)40-31(39)34-26(20-23-15-9-5-10-16-23)27(36)21-25(19-22-13-7-4-8-14-22)30(38)35-28(29(33)37)24-17-11-6-12-18-24/h4-18,25-28,36H,19-21H2,1-3H3,(H2,33,37)(H,34,39)(H,35,38)/t25-,26+,27+,28+/m1/s1
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Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM749
PNG
(L-364,505 | tert-butyl N-[(1S)-1-{[(1S)-1-{[(2S,3S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C57H70N6O8/c1-38(2)31-47(53(67)60-46(51(58)65)34-41-25-15-8-16-26-41)61-52(66)44(32-39-21-11-6-12-22-39)37-50(64)45(33-40-23-13-7-14-24-40)59-54(68)48(35-42-27-17-9-18-28-42)62-55(69)49(36-43-29-19-10-20-30-43)63-56(70)71-57(3,4)5/h6-30,38,44-50,64H,31-37H2,1-5H3,(H2,58,65)(H,59,68)(H,60,67)(H,61,66)(H,62,69)(H,63,70)/t44-,45+,46+,47+,48+,49+,50+/m1/s1
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Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm0308904
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1253
PNG
(L-682, 679 analog 3 | N-[5(S)-[(tert-Butoxycarbony...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C29H41N3O5/c1-19(2)25(26(30)34)32-27(35)22(16-20-12-8-6-9-13-20)18-24(33)23(17-21-14-10-7-11-15-21)31-28(36)37-29(3,4)5/h6-15,19,22-25,33H,16-18H2,1-5H3,(H2,30,34)(H,31,36)(H,32,35)/t22-,23+,24+,25+/m1/s1
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Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50366557
PNG
(CHEMBL1790748)
Show SMILES CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1ccccc1)NC[C@@H](N)CS
Show InChI InChI=1S/C23H40N4O3S2/c1-4-17(2)21(25-12-19(24)16-31)14-27(13-18-8-6-5-7-9-18)15-22(28)26-20(23(29)30)10-11-32-3/h5-9,17,19-21,25,31H,4,10-16,24H2,1-3H3,(H,26,28)(H,29,30)/t17-,19-,20+,21-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase


J Med Chem 41: 2651-6 (1998)


Article DOI: 10.1021/jm9800907
BindingDB Entry DOI: 10.7270/Q2WW7JCV
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50366557
PNG
(CHEMBL1790748)
Show SMILES CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1ccccc1)NC[C@@H](N)CS
Show InChI InChI=1S/C23H40N4O3S2/c1-4-17(2)21(25-12-19(24)16-31)14-27(13-18-8-6-5-7-9-18)15-22(28)26-20(23(29)30)10-11-32-3/h5-9,17,19-21,25,31H,4,10-16,24H2,1-3H3,(H,26,28)(H,29,30)/t17-,19-,20+,21-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]- FPP incorporation into recombinant Ha-Ras by farnesyl transferase at 10 pM


Bioorg Med Chem Lett 8: 3311-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00586-1
BindingDB Entry DOI: 10.7270/Q2G44QSV
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM755
PNG
(Hydroxyethylene deriv. 6 | tert-butyl N-[(2S,3S,5R...)
Show SMILES CC(C)CC(NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H49N3O5/c1-26(2)21-32(35(43)38-25-29-19-13-8-14-20-29)39-34(42)30(22-27-15-9-6-10-16-27)24-33(41)31(23-28-17-11-7-12-18-28)40-36(44)45-37(3,4)5/h6-20,26,30-33,41H,21-25H2,1-5H3,(H,38,43)(H,39,42)(H,40,44)/t30-,31+,32?,33+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm0308904
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1267
PNG
(L-682, 679 analog 26 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H49N3O5/c1-26(2)21-32(35(43)38-25-29-19-13-8-14-20-29)39-34(42)30(22-27-15-9-6-10-16-27)24-33(41)31(23-28-17-11-7-12-18-28)40-36(44)45-37(3,4)5/h6-20,26,30-33,41H,21-25H2,1-5H3,(H,38,43)(H,39,42)(H,40,44)/t30-,31+,32+,33+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1272
PNG
(L-682, 679 analog 31 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NC(CO)Cc1ccccc1
Show InChI InChI=1S/C39H53N3O6/c1-27(2)21-34(37(46)40-32(26-43)23-29-17-11-7-12-18-29)41-36(45)31(22-28-15-9-6-10-16-28)25-35(44)33(24-30-19-13-8-14-20-30)42-38(47)48-39(3,4)5/h6-20,27,31-35,43-44H,21-26H2,1-5H3,(H,40,46)(H,41,45)(H,42,47)/t31-,32?,33+,34+,35+/m1/s1
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Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
Geranylgeranyl Transferase (GGTase-I)


(Bos taurus (bovine))
BDBM50040692
PNG
((S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propyl...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C20H40N4O4S/c1-7-13(6)17(19(26)23-15(20(27)28)8-11(2)3)24-18(25)16(12(4)5)22-9-14(21)10-29/h11-17,22,29H,7-10,21H2,1-6H3,(H,23,26)(H,24,25)(H,27,28)/t13-,14+,15-,16-,17-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine type-1 geranylgeranyl transferase.


J Med Chem 37: 725-32 (1994)


Article DOI: 10.1021/jm00032a004
BindingDB Entry DOI: 10.7270/Q2M04623
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1273
PNG
(L-682, 679 analog 32 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C32H47N3O6/c1-22(2)18-27(30(39)33-16-17-36)34-29(38)25(19-23-12-8-6-9-13-23)21-28(37)26(20-24-14-10-7-11-15-24)35-31(40)41-32(3,4)5/h6-15,22,25-28,36-37H,16-21H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)/t25-,26+,27+,28+/m1/s1
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Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50369364
PNG
(CHEMBL1790760)
Show SMILES CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1ccccc1)NCCCS
Show InChI InChI=1S/C23H39N3O3S2/c1-4-18(2)21(24-12-8-13-30)16-26(15-19-9-6-5-7-10-19)17-22(27)25-20(23(28)29)11-14-31-3/h5-7,9-10,18,20-21,24,30H,4,8,11-17H2,1-3H3,(H,25,27)(H,28,29)/t18-,20+,21-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase


J Med Chem 41: 2651-6 (1998)


Article DOI: 10.1021/jm9800907
BindingDB Entry DOI: 10.7270/Q2WW7JCV
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1257
PNG
(L-682, 679 analog 16 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C30H43N3O5/c1-6-20(2)26(27(31)35)33-28(36)23(17-21-13-9-7-10-14-21)19-25(34)24(18-22-15-11-8-12-16-22)32-29(37)38-30(3,4)5/h7-16,20,23-26,34H,6,17-19H2,1-5H3,(H2,31,35)(H,32,37)(H,33,36)/t20?,23-,24+,25+,26+/m1/s1
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Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1280
PNG
(L-682, 679 analog 39 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCCCN(C)C
Show InChI InChI=1S/C34H52N4O5/c1-24(2)30(32(41)35-19-14-20-38(6)7)37-31(40)27(21-25-15-10-8-11-16-25)23-29(39)28(22-26-17-12-9-13-18-26)36-33(42)43-34(3,4)5/h8-13,15-18,24,27-30,39H,14,19-23H2,1-7H3,(H,35,41)(H,36,42)(H,37,40)/t27-,28+,29+,30+/m1/s1
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Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50369370
PNG
(CHEMBL1790745)
Show SMILES CC[C@@H](C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(O)=O)NC[C@@H](N)CS
Show InChI InChI=1S/C23H40N4O3S2/c1-4-16(2)21(25-13-18(24)15-31)14-26-20(12-17-8-6-5-7-9-17)22(28)27-19(23(29)30)10-11-32-3/h5-9,16,18-21,25-26,31H,4,10-15,24H2,1-3H3,(H,27,28)(H,29,30)/t16-,18-,19+,20+,21-/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase


J Med Chem 41: 2651-6 (1998)


Article DOI: 10.1021/jm9800907
BindingDB Entry DOI: 10.7270/Q2WW7JCV
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Bos taurus (bovine))
BDBM50040690
PNG
((S)-2-{(S)-2-[(S)-2-(2-Amino-3-mercapto-propylamin...)
Show SMILES CCC(C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(O)=O)NCC(N)CS
Show InChI InChI=1S/C23H40N4O3S2/c1-4-16(2)21(25-13-18(24)15-31)14-26-20(12-17-8-6-5-7-9-17)22(28)27-19(23(29)30)10-11-32-3/h5-9,16,18-21,25-26,31H,4,10-15,24H2,1-3H3,(H,27,28)(H,29,30)/t16?,18?,19-,20-,21+/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Ras Farnesyl Protein transferase from bovine brain


J Med Chem 37: 725-32 (1994)


Article DOI: 10.1021/jm00032a004
BindingDB Entry DOI: 10.7270/Q2M04623
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1259
PNG
(L-682, 679 analog 18 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](C1CCCCC1)C(N)=O
Show InChI InChI=1S/C32H45N3O5/c1-32(2,3)40-31(39)34-26(20-23-15-9-5-10-16-23)27(36)21-25(19-22-13-7-4-8-14-22)30(38)35-28(29(33)37)24-17-11-6-12-18-24/h4-5,7-10,13-16,24-28,36H,6,11-12,17-21H2,1-3H3,(H2,33,37)(H,34,39)(H,35,38)/t25-,26+,27+,28+/m1/s1
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n/an/a 5.20n/an/an/an/a5.530



Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50006829
PNG
(CHEMBL315253 | N*1*-{1-Benzyl-2-hydroxy-3-[1-(2-hy...)
Show SMILES NC(=O)CC(NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C42H44N6O6/c43-38(51)24-35(47-40(52)32-20-19-28-15-8-10-18-31(28)45-32)42(54)46-33(21-26-11-3-1-4-12-26)37(50)25-44-34(22-27-13-5-2-6-14-27)41(53)48-39-30-17-9-7-16-29(30)23-36(39)49/h1-20,33-37,39,44,49-50H,21-25H2,(H2,43,51)(H,46,54)(H,47,52)(H,48,53)/t33-,34-,35?,36+,37+,39?/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV-Protease, using a peptide hydrolysis assay


J Med Chem 35: 2525-33 (1992)


Article DOI: 10.1021/jm00092a002
BindingDB Entry DOI: 10.7270/Q2PC31C3
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50072626
PNG
((S)-2-[2-({(S)-2-[2-(4-Cyano-benzylsulfanyl)-acety...)
Show SMILES CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NC(=O)CSCc1ccc(cc1)C#N
Show InChI InChI=1S/C34H42N4O4S2/c1-4-24(2)31(37-33(40)23-44-22-26-14-12-25(18-35)13-15-26)20-38(21-32(39)36-30(34(41)42)16-17-43-3)19-28-10-7-9-27-8-5-6-11-29(27)28/h5-15,24,30-31H,4,16-17,19-23H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/t24?,30-,31+/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FTase-catalyzed incorporation of [3H]- FPP radioligand into recombinant Ha-Ras by 50% at an enzyme concentration of 1 nM.


Bioorg Med Chem Lett 8: 3311-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00586-1
BindingDB Entry DOI: 10.7270/Q2G44QSV
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1270
PNG
(L-682, 679 analog 29 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C39H45N3O5/c1-39(2,3)47-38(46)41-33(25-29-18-10-5-11-19-29)34(43)26-32(24-28-16-8-4-9-17-28)36(44)42-35(31-22-14-7-15-23-31)37(45)40-27-30-20-12-6-13-21-30/h4-23,32-35,43H,24-27H2,1-3H3,(H,40,45)(H,41,46)(H,42,44)/t32-,33+,34+,35+/m1/s1
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n/an/a 5.80n/an/an/an/a5.530



Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM752
PNG
((2R,4S,5S)-2-benzyl-N-[(1S)-1-{[(1S)-1-carbamoyl-2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C40H54N4O5/c1-27(2)21-34(39(49)43-33(37(41)47)24-30-19-13-8-14-20-30)44-38(48)31(22-28-15-9-6-10-16-28)25-35(45)32(23-29-17-11-7-12-18-29)42-36(46)26-40(3,4)5/h6-20,27,31-35,45H,21-26H2,1-5H3,(H2,41,47)(H,42,46)(H,43,49)(H,44,48)/t31-,32+,33+,34+,35+/m1/s1
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n/an/a 6n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm0308904
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50072647
PNG
((S)-2-[2-({(S)-3-Methyl-2-[2-(4-nitro-benzylsulfan...)
Show SMILES CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NC(=O)CSCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C33H42N4O6S2/c1-4-23(2)30(35-32(39)22-45-21-24-12-14-27(15-13-24)37(42)43)19-36(20-31(38)34-29(33(40)41)16-17-44-3)18-26-10-7-9-25-8-5-6-11-28(25)26/h5-15,23,29-30H,4,16-22H2,1-3H3,(H,34,38)(H,35,39)(H,40,41)/t23?,29-,30+/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FTase-catalyzed incorporation of [3H]- FPP radioligand into recombinant Ha-Ras by 50% at an enzyme concentration of 1 nM.


Bioorg Med Chem Lett 8: 3311-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00586-1
BindingDB Entry DOI: 10.7270/Q2G44QSV
More data for this
Ligand-Target Pair
Geranylgeranyl Transferase (GGTase-I)


(Bos taurus (bovine))
BDBM50031179
PNG
((S)-2-((R)-2-Amino-3-mercapto-propylamino)-3-methy...)
Show SMILES CCC(C)[C@H](NC[C@@H](N)CS)C(=O)Nc1cccc(C)c1
Show InChI InChI=1S/C16H27N3OS/c1-4-12(3)15(18-9-13(17)10-21)16(20)19-14-7-5-6-11(2)8-14/h5-8,12-13,15,18,21H,4,9-10,17H2,1-3H3,(H,19,20)/t12?,13-,15+/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Geranylgeranyl transferase type I


J Med Chem 38: 3967-71 (1995)


Article DOI: 10.1021/jm00020a010
BindingDB Entry DOI: 10.7270/Q2XS5TD4
More data for this
Ligand-Target Pair
Geranylgeranyl Transferase (GGTase-I)


(Bos taurus (bovine))
BDBM50031169
PNG
((S)-2-((R)-2-Amino-3-mercapto-propylamino)-3-methy...)
Show SMILES CCC(C)[C@H](NC[C@@H](N)CS)C(=O)NCc1cccc(Cl)c1Cl
Show InChI InChI=1S/C16H25Cl2N3OS/c1-3-10(2)15(20-8-12(19)9-23)16(22)21-7-11-5-4-6-13(17)14(11)18/h4-6,10,12,15,20,23H,3,7-9,19H2,1-2H3,(H,21,22)/t10?,12-,15+/m1/s1
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n/an/a 6.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Geranylgeranyl transferase type I


J Med Chem 38: 3967-71 (1995)


Article DOI: 10.1021/jm00020a010
BindingDB Entry DOI: 10.7270/Q2XS5TD4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1255
PNG
(L-682, 679 analog 14 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C27H37N3O5/c1-18(24(28)32)29-25(33)21(15-19-11-7-5-8-12-19)17-23(31)22(16-20-13-9-6-10-14-20)30-26(34)35-27(2,3)4/h5-14,18,21-23,31H,15-17H2,1-4H3,(H2,28,32)(H,29,33)(H,30,34)/t18-,21+,22-,23-/m0/s1
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n/an/a 7n/an/an/an/a5.530



Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Bos taurus (bovine))
BDBM50040684
PNG
((S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propyl...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCSC)C(O)=O
Show InChI InChI=1S/C19H38N4O4S2/c1-6-12(4)16(18(25)22-14(19(26)27)7-8-29-5)23-17(24)15(11(2)3)21-9-13(20)10-28/h11-16,21,28H,6-10,20H2,1-5H3,(H,22,25)(H,23,24)(H,26,27)/t12-,13+,14-,15-,16-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Ras Farnesyl Protein transferase from bovine brain


J Med Chem 37: 725-32 (1994)


Article DOI: 10.1021/jm00032a004
BindingDB Entry DOI: 10.7270/Q2M04623
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1279
PNG
(L-682, 679 analog 38 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCCCN(C)C
Show InChI InChI=1S/C35H54N4O5/c1-8-25(2)31(33(42)36-20-15-21-39(6)7)38-32(41)28(22-26-16-11-9-12-17-26)24-30(40)29(23-27-18-13-10-14-19-27)37-34(43)44-35(3,4)5/h9-14,16-19,25,28-31,40H,8,15,20-24H2,1-7H3,(H,36,42)(H,37,43)(H,38,41)/t25?,28-,29+,30+,31+/m1/s1
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n/an/a 7.90n/an/an/an/a5.530



Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
Geranylgeranyl Transferase (GGTase-I)


(Bos taurus (bovine))
BDBM50031167
PNG
((S)-2-((R)-2-Amino-3-mercapto-propylamino)-3-methy...)
Show SMILES CCC(C)[C@H](NC[C@@H](N)CS)C(=O)Nc1cccc(C)c1C
Show InChI InChI=1S/C17H29N3OS/c1-5-11(2)16(19-9-14(18)10-22)17(21)20-15-8-6-7-12(3)13(15)4/h6-8,11,14,16,19,22H,5,9-10,18H2,1-4H3,(H,20,21)/t11?,14-,16+/m1/s1
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n/an/a 8.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Geranylgeranyl transferase type I


J Med Chem 38: 3967-71 (1995)


Article DOI: 10.1021/jm00020a010
BindingDB Entry DOI: 10.7270/Q2XS5TD4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1256
PNG
(L-682, 679 analog 15 | tert-butyl N-[(2S,3S,5R)-5-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C30H43N3O5/c1-20(2)16-25(27(31)35)32-28(36)23(17-21-12-8-6-9-13-21)19-26(34)24(18-22-14-10-7-11-15-22)33-29(37)38-30(3,4)5/h6-15,20,23-26,34H,16-19H2,1-5H3,(H2,31,35)(H,32,36)(H,33,37)/t23-,24+,25+,26+/m1/s1
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n/an/a 10n/an/an/an/a5.530



Merck Sharp and Dohme Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 2852-7 (1991)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q2M906TJ
More data for this
Ligand-Target Pair
Geranylgeranyl Transferase (GGTase-I)


(Bos taurus (bovine))
BDBM50031170
PNG
((S)-2-((R)-2-Amino-3-mercapto-propylamino)-3-methy...)
Show SMILES CCC(C)[C@H](NC[C@@H](N)CS)C(=O)NCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C16H25Cl2N3OS/c1-3-10(2)15(20-8-13(19)9-23)16(22)21-7-11-4-5-12(17)6-14(11)18/h4-6,10,13,15,20,23H,3,7-9,19H2,1-2H3,(H,21,22)/t10?,13-,15+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Geranylgeranyl transferase type I


J Med Chem 38: 3967-71 (1995)


Article DOI: 10.1021/jm00020a010
BindingDB Entry DOI: 10.7270/Q2XS5TD4
More data for this
Ligand-Target Pair
Geranylgeranyl Transferase (GGTase-I)


(Bos taurus (bovine))
BDBM50369371
PNG
(CHEMBL1790750)
Show SMILES CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCO)C(O)=O)Cc1cccc2ccccc12)NC[C@@H](N)CS
Show InChI InChI=1S/C26H40N4O4S/c1-3-18(2)24(28-13-21(27)17-35)15-30(16-25(32)29-23(11-12-31)26(33)34)14-20-9-6-8-19-7-4-5-10-22(19)20/h4-10,18,21,23-24,28,31,35H,3,11-17,27H2,1-2H3,(H,29,32)(H,33,34)/t18-,21-,23+,24-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Geranylgeranyl transferase type I


J Med Chem 41: 2651-6 (1998)


Article DOI: 10.1021/jm9800907
BindingDB Entry DOI: 10.7270/Q2WW7JCV
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM756
PNG
(Hydroxyethylene deriv. 7 | tert-butyl N-[(2S,3S,5R...)
Show SMILES CC(C)CC(NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C30H43N3O5/c1-20(2)16-25(27(31)35)32-28(36)23(17-21-12-8-6-9-13-21)19-26(34)24(18-22-14-10-7-11-15-22)33-29(37)38-30(3,4)5/h6-15,20,23-26,34H,16-19H2,1-5H3,(H2,31,35)(H,32,36)(H,33,37)/t23-,24+,25?,26+/m1/s1
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n/an/a 12n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm0308904
BindingDB Entry DOI: 10.7270/Q2765CH1
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Ligand-Target Pair
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