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Compile Data Set for Download or QSAR

Found 15 hits with Last Name = 'bonini' and Initial = 'c'   
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
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 0.400n/an/an/an/an/an/a



Universit£ La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 recombinant aspartic protease

Bioorg Med Chem 16: 902-8 (2008)


Article DOI: 10.1016/j.bmc.2007.10.020
BindingDB Entry DOI: 10.7270/Q2CZ381K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50213021
PNG
(CHEBI:63621 | Fortovase | Invirase | Ro-31-8959 | ...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
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 0.400n/an/an/an/an/an/a



Universit£ degli Studi della Basilicata

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate

J Med Chem 53: 1451-7 (2010)


Article DOI: 10.1021/jm900846f
BindingDB Entry DOI: 10.7270/Q2P271XP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50481430
PNG
(CHEMBL591934)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1cc3ccccc3s1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C40H50N6O5S/c1-40(2,3)45-39(51)33-19-25-11-4-5-13-27(25)22-46(33)23-34(47)31(20-28-18-26-12-7-9-15-35(26)52-28)43-38(50)32(21-36(41)48)44-37(49)30-17-16-24-10-6-8-14-29(24)42-30/h6-10,12,14-18,25,27,31-34,47H,4-5,11,13,19-23H2,1-3H3,(H2,41,48)(H,43,50)(H,44,49)(H,45,51)/t25-,27+,31-,32-,33-,34+/m0/s1
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Universit£ degli Studi della Basilicata

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate

J Med Chem 53: 1451-7 (2010)


Article DOI: 10.1021/jm900846f
BindingDB Entry DOI: 10.7270/Q2P271XP
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50481429
PNG
(CHEMBL577443)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1cc(cs1)-c1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C42H52N6O5S/c1-42(2,3)47-41(53)36-20-28-14-7-8-15-29(28)23-48(36)24-37(49)34(21-31-19-30(25-54-31)26-11-5-4-6-12-26)45-40(52)35(22-38(43)50)46-39(51)33-18-17-27-13-9-10-16-32(27)44-33/h4-6,9-13,16-19,25,28-29,34-37,49H,7-8,14-15,20-24H2,1-3H3,(H2,43,50)(H,45,52)(H,46,51)(H,47,53)/t28-,29+,34-,35-,36-,37+/m0/s1
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Universit£ degli Studi della Basilicata

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate

J Med Chem 53: 1451-7 (2010)


Article DOI: 10.1021/jm900846f
BindingDB Entry DOI: 10.7270/Q2P271XP
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50061306
PNG
((3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Universit£ degli Studi della Basilicata

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate

J Med Chem 53: 1451-7 (2010)


Article DOI: 10.1021/jm900846f
BindingDB Entry DOI: 10.7270/Q2P271XP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50481435
PNG
(CHEMBL606392)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1cccs1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C30H43N3O4S/c1-19-23(12-7-13-26(19)34)28(36)31-24(16-22-11-8-14-38-22)27(35)18-33-17-21-10-6-5-9-20(21)15-25(33)29(37)32-30(2,3)4/h7-8,11-14,20-21,24-25,27,34-35H,5-6,9-10,15-18H2,1-4H3,(H,31,36)(H,32,37)/t20-,21+,24-,25-,27+/m0/s1
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Universit£ degli Studi della Basilicata

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate

J Med Chem 53: 1451-7 (2010)


Article DOI: 10.1021/jm900846f
BindingDB Entry DOI: 10.7270/Q2P271XP
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50481434
PNG
(CHEMBL577638)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1cc(cs1)-c1ccccc1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C36H47N3O4S/c1-23-29(15-10-16-32(23)40)34(42)37-30(19-28-17-27(22-44-28)24-11-6-5-7-12-24)33(41)21-39-20-26-14-9-8-13-25(26)18-31(39)35(43)38-36(2,3)4/h5-7,10-12,15-17,22,25-26,30-31,33,40-41H,8-9,13-14,18-21H2,1-4H3,(H,37,42)(H,38,43)/t25-,26+,30-,31-,33+/m0/s1
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Universit£ degli Studi della Basilicata

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate

J Med Chem 53: 1451-7 (2010)


Article DOI: 10.1021/jm900846f
BindingDB Entry DOI: 10.7270/Q2P271XP
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50481433
PNG
(CHEMBL591933)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1cc3ccccc3s1)NC(=O)c1cccc(O)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C34H45N3O4S/c1-21-26(13-9-14-29(21)38)32(40)35-27(18-25-16-23-11-7-8-15-31(23)42-25)30(39)20-37-19-24-12-6-5-10-22(24)17-28(37)33(41)36-34(2,3)4/h7-9,11,13-16,22,24,27-28,30,38-39H,5-6,10,12,17-20H2,1-4H3,(H,35,40)(H,36,41)/t22-,24+,27-,28-,30+/m0/s1
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Universit£ degli Studi della Basilicata

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate

J Med Chem 53: 1451-7 (2010)


Article DOI: 10.1021/jm900846f
BindingDB Entry DOI: 10.7270/Q2P271XP
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50481431
PNG
(CHEMBL578278)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1cccs1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C36H48N6O5S/c1-36(2,3)41-35(47)30-17-23-10-4-5-11-24(23)20-42(30)21-31(43)28(18-25-12-8-16-48-25)39-34(46)29(19-32(37)44)40-33(45)27-15-14-22-9-6-7-13-26(22)38-27/h6-9,12-16,23-24,28-31,43H,4-5,10-11,17-21H2,1-3H3,(H2,37,44)(H,39,46)(H,40,45)(H,41,47)/t23-,24+,28-,29-,30-,31+/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Universit£ degli Studi della Basilicata

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate

J Med Chem 53: 1451-7 (2010)


Article DOI: 10.1021/jm900846f
BindingDB Entry DOI: 10.7270/Q2P271XP
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50373904
PNG
(CHEMBL405969)
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 290n/an/an/an/an/an/a



Universit£ La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 recombinant aspartic protease

Bioorg Med Chem 16: 902-8 (2008)


Article DOI: 10.1016/j.bmc.2007.10.020
BindingDB Entry DOI: 10.7270/Q2CZ381K
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50373905
PNG
(CHEMBL438376)
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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Universit£ La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 recombinant aspartic protease

Bioorg Med Chem 16: 902-8 (2008)


Article DOI: 10.1016/j.bmc.2007.10.020
BindingDB Entry DOI: 10.7270/Q2CZ381K
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50481428
PNG
(CHEMBL578874)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)c1cc(cs1)-c1ccccc1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C41H50N6O5S/c1-41(2,3)46-40(52)33-19-27-14-7-8-15-28(27)22-47(33)23-34(48)37(35-20-29(24-53-35)25-11-5-4-6-12-25)45-39(51)32(21-36(42)49)44-38(50)31-18-17-26-13-9-10-16-30(26)43-31/h4-6,9-13,16-18,20,24,27-28,32-34,37,48H,7-8,14-15,19,21-23H2,1-3H3,(H2,42,49)(H,44,50)(H,45,51)(H,46,52)/t27-,28+,32-,33-,34+,37+/m0/s1
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Universit£ degli Studi della Basilicata

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate

J Med Chem 53: 1451-7 (2010)


Article DOI: 10.1021/jm900846f
BindingDB Entry DOI: 10.7270/Q2P271XP
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50481426
PNG
(CHEMBL578053)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@@H](NC(=O)c1cccc(O)c1C)c1cc(cs1)-c1ccccc1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C35H45N3O4S/c1-22-27(15-10-16-29(22)39)33(41)36-32(31-18-26(21-43-31)23-11-6-5-7-12-23)30(40)20-38-19-25-14-9-8-13-24(25)17-28(38)34(42)37-35(2,3)4/h5-7,10-12,15-16,18,21,24-25,28,30,32,39-40H,8-9,13-14,17,19-20H2,1-4H3,(H,36,41)(H,37,42)/t24-,25+,28-,30+,32+/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Universit£ degli Studi della Basilicata

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate

J Med Chem 53: 1451-7 (2010)


Article DOI: 10.1021/jm900846f
BindingDB Entry DOI: 10.7270/Q2P271XP
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50481427
PNG
(CHEMBL577017)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)c1cccs1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C35H46N6O5S/c1-35(2,3)40-34(46)27-17-22-10-4-5-11-23(22)19-41(27)20-28(42)31(29-13-8-16-47-29)39-33(45)26(18-30(36)43)38-32(44)25-15-14-21-9-6-7-12-24(21)37-25/h6-9,12-16,22-23,26-28,31,42H,4-5,10-11,17-20H2,1-3H3,(H2,36,43)(H,38,44)(H,39,45)(H,40,46)/t22-,23+,26-,27-,28+,31+/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Universit£ degli Studi della Basilicata

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate

J Med Chem 53: 1451-7 (2010)


Article DOI: 10.1021/jm900846f
BindingDB Entry DOI: 10.7270/Q2P271XP
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50481432
PNG
(CHEMBL597982)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@@H](NC(=O)c1cccc(O)c1C)c1cccs1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C29H41N3O4S/c1-18-21(11-7-12-23(18)33)27(35)30-26(25-13-8-14-37-25)24(34)17-32-16-20-10-6-5-9-19(20)15-22(32)28(36)31-29(2,3)4/h7-8,11-14,19-20,22,24,26,33-34H,5-6,9-10,15-17H2,1-4H3,(H,30,35)(H,31,36)/t19-,20+,22-,24+,26+/m0/s1
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Universit£ degli Studi della Basilicata

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate

J Med Chem 53: 1451-7 (2010)


Article DOI: 10.1021/jm900846f
BindingDB Entry DOI: 10.7270/Q2P271XP
More data for this
Ligand-Target Pair