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Compile Data Set for Download or QSAR

Found 1020 hits with Last Name = 'caflisch' and Initial = 'a'   
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
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM153
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(n...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc3ccccc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H38N2O3/c44-39-37(25-29-11-3-1-4-12-29)42(27-31-19-21-33-15-7-9-17-35(33)23-31)41(46)43(38(40(39)45)26-30-13-5-2-6-14-30)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1
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PubMed
 0.0500n/an/an/an/an/an/an/an/a



University of Z£rich

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 51: 4280-8 (2008)


Article DOI: 10.1021/jm800242q
BindingDB Entry DOI: 10.7270/Q2S1858S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50010497
PNG
(Acetyl-Ser-Leu-Asn-Phe-[S]-[CH(OH)CH2N]Pro-Ile-Val...)
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](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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 0.240n/an/an/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Binding affinity against HIV-1 aspartic proteinase was determined

J Med Chem 36: 2142-67 (1993)


BindingDB Entry DOI: 10.7270/Q28C9WWQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50155999
PNG
(CHEMBL363255 | Glu-Leu-Asp-Leu-(CHOH-CH2)-Ala-Ala-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)C(O)CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C45H70N8O16/c1-22(2)17-29(49-43(66)31(20-36(59)60)51-42(65)30(18-23(3)4)50-40(63)27(46)13-15-34(55)56)38(61)33(54)21-47-25(7)39(62)53-37(24(5)6)44(67)48-28(14-16-35(57)58)41(64)52-32(45(68)69)19-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,47,54H,13-21,46H2,1-7H3,(H,48,67)(H,49,66)(H,50,63)(H,51,65)(H,52,64)(H,53,62)(H,55,56)(H,57,58)(H,59,60)(H,68,69)/t25-,27-,28-,29-,30-,31-,32-,33?,37-/m0/s1
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 0.300n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50156012
PNG
(2-(2-{(2R,4S)-5-[2-(2-Benzyloxycarbonylamino-propi...)
Show SMILES CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C40H59N5O9/c1-9-16-30(37(49)44-33(24(2)3)38(50)45-34(25(4)5)39(51)53-8)22-32(46)31(21-28-17-12-10-13-18-28)43-36(48)26(6)41-35(47)27(7)42-40(52)54-23-29-19-14-11-15-20-29/h10-15,17-20,24-27,30-34,46H,9,16,21-23H2,1-8H3,(H,41,47)(H,42,52)(H,43,48)(H,44,49)(H,45,50)/t26?,27?,30-,31?,32+,33?,34?/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50156004
PNG
(2-(2-{(2R,4S)-2-Benzyl-5-[2-(2-benzyloxycarbonylam...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)Cc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C44H59N5O9/c1-27(2)37(42(54)49-38(28(3)4)43(55)57-7)48-41(53)34(23-31-17-11-8-12-18-31)25-36(50)35(24-32-19-13-9-14-20-32)47-40(52)29(5)45-39(51)30(6)46-44(56)58-26-33-21-15-10-16-22-33/h8-22,27-30,34-38,50H,23-26H2,1-7H3,(H,45,51)(H,46,56)(H,47,52)(H,48,53)(H,49,54)/t29?,30?,34-,35?,36+,37?,38?/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50155992
PNG
(2-(2-{(2R,4S)-5-[2-(2-Benzyloxycarbonylamino-propi...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C38H55N5O9/c1-22(2)31(36(48)43-32(23(3)4)37(49)51-8)42-33(45)24(5)19-30(44)29(20-27-15-11-9-12-16-27)41-35(47)25(6)39-34(46)26(7)40-38(50)52-21-28-17-13-10-14-18-28/h9-18,22-26,29-32,44H,19-21H2,1-8H3,(H,39,46)(H,40,50)(H,41,47)(H,42,45)(H,43,48)/t24-,25?,26?,29?,30+,31?,32?/m1/s1
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 0.600n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50156009
PNG
(2-(2-{(2R,4S)-5-[2-(2-Amino-propionylamino)-propio...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[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/C33H55N5O7/c1-18(2)15-24(31(42)37-27(19(3)4)32(43)38-28(20(5)6)33(44)45-9)17-26(39)25(16-23-13-11-10-12-14-23)36-30(41)22(8)35-29(40)21(7)34/h10-14,18-22,24-28,39H,15-17,34H2,1-9H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t21?,22?,24-,25?,26+,27?,28?/m1/s1
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 0.600n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50156000
PNG
(2-{2-[(2R,4S)-2-Benzyl-5-(2-benzyloxycarbonylamino...)
Show SMILES COC(=O)C(NC(=O)C(NC(=O)[C@@H](C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)Cc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C41H54N4O8/c1-26(2)35(39(49)45-36(27(3)4)40(50)52-6)44-38(48)32(22-29-16-10-7-11-17-29)24-34(46)33(23-30-18-12-8-13-19-30)43-37(47)28(5)42-41(51)53-25-31-20-14-9-15-21-31/h7-21,26-28,32-36,46H,22-25H2,1-6H3,(H,42,51)(H,43,47)(H,44,48)(H,45,49)/t28?,32-,33?,34+,35?,36?/m1/s1
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 0.600n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50155991
PNG
(2-{2-[(2R,4S)-5-(2-Benzyloxycarbonylamino-propiony...)
Show SMILES CCC[C@H](C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)OC
Show InChI InChI=1S/C37H54N4O8/c1-8-15-28(34(44)40-31(23(2)3)35(45)41-32(24(4)5)36(46)48-7)21-30(42)29(20-26-16-11-9-12-17-26)39-33(43)25(6)38-37(47)49-22-27-18-13-10-14-19-27/h9-14,16-19,23-25,28-32,42H,8,15,20-22H2,1-7H3,(H,38,47)(H,39,43)(H,40,44)(H,41,45)/t25?,28-,29?,30+,31?,32?/m1/s1
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 0.600n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50155990
PNG
(CHEMBL187379 | {1-[(2S,4R)-1-Benzyl-4-(1-carbamoyl...)
Show SMILES CC(C)C(NC(=O)[C@@H](C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C35H44N4O6/c1-23(2)31(32(36)41)39-34(43)28(19-25-13-7-4-8-14-25)21-30(40)29(20-26-15-9-5-10-16-26)38-33(42)24(3)37-35(44)45-22-27-17-11-6-12-18-27/h4-18,23-24,28-31,40H,19-22H2,1-3H3,(H2,36,41)(H,37,44)(H,38,42)(H,39,43)/t24?,28-,29?,30+,31?/m1/s1
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PubMed
 0.600n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50155984
PNG
(2-(2-{(2R,4S)-5-[2-(2-Benzyloxycarbonylamino-propi...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C41H61N5O9/c1-24(2)20-31(38(50)45-34(25(3)4)39(51)46-35(26(5)6)40(52)54-9)22-33(47)32(21-29-16-12-10-13-17-29)44-37(49)27(7)42-36(48)28(8)43-41(53)55-23-30-18-14-11-15-19-30/h10-19,24-28,31-35,47H,20-23H2,1-9H3,(H,42,48)(H,43,53)(H,44,49)(H,45,50)(H,46,51)/t27?,28?,31-,32?,33+,34?,35?/m1/s1
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PubMed
 0.800n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50156011
PNG
(2-{2-[(2R,4S)-5-(2-Benzyloxycarbonylamino-propiony...)
Show SMILES COC(=O)C(NC(=O)C(NC(=O)[C@H](CC(C)C)C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C38H56N4O8/c1-23(2)19-29(35(45)41-32(24(3)4)36(46)42-33(25(5)6)37(47)49-8)21-31(43)30(20-27-15-11-9-12-16-27)40-34(44)26(7)39-38(48)50-22-28-17-13-10-14-18-28/h9-18,23-26,29-33,43H,19-22H2,1-8H3,(H,39,48)(H,40,44)(H,41,45)(H,42,46)/t26?,29-,30?,31+,32?,33?/m1/s1
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 0.900n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50230843
PNG
(CHEMBL2062130 | U-85548E)
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](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O |r|
Show InChI InChI=1S/C40H73N9O12/c1-11-22(10)33(39(59)48-32(21(8)9)40(60)61)49-34(54)23(19(4)5)15-28(51)25(14-18(2)3)45-36(56)26(16-30(42)53)46-35(55)24(12-13-29(41)52)44-37(57)27(17-50)47-38(58)31(43)20(6)7/h18-28,31-33,50-51H,11-17,43H2,1-10H3,(H2,41,52)(H2,42,53)(H,44,57)(H,45,56)(H,46,55)(H,47,58)(H,48,59)(H,49,54)(H,60,61)/t22-,23-,24-,25-,26-,27-,28-,31-,32-,33-/m0/s1
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<1n/an/an/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Binding affinity against HIV-1 aspartic proteinase was determined

J Med Chem 36: 2142-67 (1993)


BindingDB Entry DOI: 10.7270/Q28C9WWQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50155985
PNG
(2-(2-{(2R,4S)-5-[2-(2-Amino-propionylamino)-propio...)
Show SMILES CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C32H53N5O7/c1-9-13-23(30(41)36-26(18(2)3)31(42)37-27(19(4)5)32(43)44-8)17-25(38)24(16-22-14-11-10-12-15-22)35-29(40)21(7)34-28(39)20(6)33/h10-12,14-15,18-21,23-27,38H,9,13,16-17,33H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t20?,21?,23-,24?,25+,26?,27?/m1/s1
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 1.20n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50155993
PNG
(CHEMBL364773 | [(2S,4R)-1-Benzyl-4-(1-carbamoyl-2-...)
Show SMILES CC(C)C(NC(=O)[C@@H](C[C@H](O)C(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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 1.40n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50156006
PNG
(2-{2-[(2R,4S)-5-(2-Benzyloxycarbonylamino-propiony...)
Show SMILES COC(=O)C(NC(=O)C(NC(=O)[C@H](C)C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C35H50N4O8/c1-21(2)29(33(43)39-30(22(3)4)34(44)46-7)38-31(41)23(5)18-28(40)27(19-25-14-10-8-11-15-25)37-32(42)24(6)36-35(45)47-20-26-16-12-9-13-17-26/h8-17,21-24,27-30,40H,18-20H2,1-7H3,(H,36,45)(H,37,42)(H,38,41)(H,39,43)/t23-,24?,27?,28+,29?,30?/m1/s1
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 1.60n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50155988
PNG
((S)-4-{(S)-2-[(S)-2-((S)-4-{(S)-2-[(S)-2-((S)-2-Am...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(=O)C(O)CN[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C42H65N9O15/c1-20(2)16-27(48-40(63)28(18-31(44)53)49-41(64)34(21(3)4)51-38(61)25(43)12-14-32(54)55)35(58)30(52)19-45-22(5)36(59)46-23(6)37(60)47-26(13-15-33(56)57)39(62)50-29(42(65)66)17-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,45,52H,12-19,43H2,1-6H3,(H2,44,53)(H,46,59)(H,47,60)(H,48,63)(H,49,64)(H,50,62)(H,51,61)(H,54,55)(H,56,57)(H,65,66)/t22-,23-,25-,26-,27-,28-,29-,30?,34-/m0/s1
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 1.60n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50156017
PNG
(((S)-1-{1-[(S)-4-((S)-1-Benzylcarbamoyl-2-methyl-p...)
Show SMILES CSCCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H63N5O7S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-50-11)39-35(47)31(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25?,27?,28-,29?,30-,31-/m0/s1
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 2.5n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50156015
PNG
(2-(2-{(2R,4S)-5-[2-(2-Amino-propionylamino)-propio...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C[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/C30H49N5O7/c1-16(2)24(29(40)35-25(17(3)4)30(41)42-8)34-26(37)18(5)14-23(36)22(15-21-12-10-9-11-13-21)33-28(39)20(7)32-27(38)19(6)31/h9-13,16-20,22-25,36H,14-15,31H2,1-8H3,(H,32,38)(H,33,39)(H,34,37)(H,35,40)/t18-,19?,20?,22?,23+,24?,25?/m1/s1
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 3n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478961
PNG
(CHEMBL443355)
Show SMILES [H][C@]1(N[C@@H](C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)NCc2nc3ccccc3[nH]2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C42H47N7O5S/c1-42(2)38(49-41(55-42)37(39(53)44-25-29-18-10-5-11-19-29)48-36(52)23-28-16-8-4-9-17-28)40(54)47-32(22-27-14-6-3-7-15-27)33(50)24-35(51)43-26-34-45-30-20-12-13-21-31(30)46-34/h3-21,32-33,37-38,41,49-50H,22-26H2,1-2H3,(H,43,51)(H,44,53)(H,45,46)(H,47,54)(H,48,52)/t32-,33-,37-,38+,41-/m1/s1
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 3.20n/an/an/an/an/an/an/an/a



University of Z£rich

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 51: 4280-8 (2008)


Article DOI: 10.1021/jm800242q
BindingDB Entry DOI: 10.7270/Q2S1858S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50155996
PNG
(CHEMBL188916 | {1-[(2S,4R)-1-Benzyl-4-(1-carbamoyl...)
Show SMILES CC(C)C[C@H](C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)NC(C(C)C)C(N)=O
Show InChI InChI=1S/C32H46N4O6/c1-20(2)16-25(31(40)36-28(21(3)4)29(33)38)18-27(37)26(17-23-12-8-6-9-13-23)35-30(39)22(5)34-32(41)42-19-24-14-10-7-11-15-24/h6-15,20-22,25-28,37H,16-19H2,1-5H3,(H2,33,38)(H,34,41)(H,35,39)(H,36,40)/t22?,25-,26?,27+,28?/m1/s1
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PubMed
 3.90n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM903
PNG
(C-terminal inhibitor 1 | methyl (2S)-2-[(2S)-2-[(4...)
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 |r|
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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 4n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50156005
PNG
(CHEMBL189358 | [(S)-1-({[(S)-4-((S)-1-Benzylcarbam...)
Show SMILES CC(C)C[C@H](NC(=O)C(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(N)=O)C(O)CC(C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C35H58N6O8/c1-19(2)16-24(38-33(47)28(29(36)43)40-32(46)27(21(5)6)41-34(48)49-35(8,9)10)25(42)17-22(7)30(44)39-26(20(3)4)31(45)37-18-23-14-12-11-13-15-23/h11-15,19-22,24-28,42H,16-18H2,1-10H3,(H2,36,43)(H,37,45)(H,38,47)(H,39,44)(H,40,46)(H,41,48)/t22?,24-,25?,26-,27-,28?/m0/s1
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 5.90n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50155994
PNG
(((S)-1-{1-[(S)-4-((S)-1-Benzylcarbamoyl-2-methyl-p...)
Show SMILES CC(C)C[C@H](NC(=O)C(CCS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)CC(C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H63N5O9S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-52(11,49)50)39-35(47)31(24(5)6)42-36(48)51-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25?,27?,28-,29?,30-,31-/m0/s1
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 8n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50156013
PNG
(((S)-1-{1-[(S)-4-((S)-1-Benzylcarbamoyl-2-methyl-p...)
Show SMILES CC(C)C[C@H](NC(=O)C(CS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)CC(C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H61N5O9S/c1-21(2)17-26(28(42)18-24(7)31(43)40-29(22(3)4)33(45)37-19-25-15-13-12-14-16-25)38-32(44)27(20-51(11,48)49)39-34(46)30(23(5)6)41-35(47)50-36(8,9)10/h12-16,21-24,26-30,42H,17-20H2,1-11H3,(H,37,45)(H,38,44)(H,39,46)(H,40,43)(H,41,47)/t24?,26-,27?,28?,29-,30-/m0/s1
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 9.40n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(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 |r|
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



Harvard University

Curated by ChEMBL


Assay Description
Binding affinity against HIV-1 aspartic proteinase was determined

J Med Chem 36: 2142-67 (1993)


BindingDB Entry DOI: 10.7270/Q28C9WWQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50156001
PNG
(CHEMBL427340 | {1-[(2S,4R)-1-Benzyl-4-(1-carbamoyl...)
Show SMILES CCC[C@H](C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)NC(C(C)C)C(N)=O
Show InChI InChI=1S/C31H44N4O6/c1-5-12-24(30(39)35-27(20(2)3)28(32)37)18-26(36)25(17-22-13-8-6-9-14-22)34-29(38)21(4)33-31(40)41-19-23-15-10-7-11-16-23/h6-11,13-16,20-21,24-27,36H,5,12,17-19H2,1-4H3,(H2,32,37)(H,33,40)(H,34,38)(H,35,39)/t21?,24-,25?,26+,27?/m1/s1
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 20n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50155986
PNG
(CHEMBL189134 | [(2S,4R)-1-Benzyl-4-(1-carbamoyl-2-...)
Show SMILES CC(C)C[C@H](C[C@H](O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(C(C)C)C(N)=O
Show InChI InChI=1S/C26H43N3O5/c1-16(2)13-19(24(32)29-22(17(3)4)23(27)31)15-21(30)20(14-18-11-9-8-10-12-18)28-25(33)34-26(5,6)7/h8-12,16-17,19-22,30H,13-15H2,1-7H3,(H2,27,31)(H,28,33)(H,29,32)/t19-,20?,21+,22?/m1/s1
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 23n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50156007
PNG
(2-(2-{(S)-5-[2-(2-Benzyloxycarbonylamino-propionyl...)
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)NC(=O)OCc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C37H53N5O9/c1-22(2)31(35(47)42-32(23(3)4)36(48)50-7)41-30(44)19-18-29(43)28(20-26-14-10-8-11-15-26)40-34(46)24(5)38-33(45)25(6)39-37(49)51-21-27-16-12-9-13-17-27/h8-17,22-25,28-29,31-32,43H,18-21H2,1-7H3,(H,38,45)(H,39,49)(H,40,46)(H,41,44)(H,42,47)/t24?,25?,28?,29-,31?,32?/m0/s1
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 44n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50156016
PNG
(CHEMBL187249 | {1-[(2S,4R)-1-Benzyl-4-(1-carbamoyl...)
Show SMILES CC(C)C(NC(=O)[C@H](C)C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(N)=O
Show InChI InChI=1S/C29H40N4O6/c1-18(2)25(26(30)35)33-27(36)19(3)15-24(34)23(16-21-11-7-5-8-12-21)32-28(37)20(4)31-29(38)39-17-22-13-9-6-10-14-22/h5-14,18-20,23-25,34H,15-17H2,1-4H3,(H2,30,35)(H,31,38)(H,32,37)(H,33,36)/t19-,20?,23?,24+,25?/m1/s1
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 50n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50156003
PNG
(CHEMBL186528 | [(2S,4R)-1-Benzyl-4-(1-carbamoyl-2-...)
Show SMILES CCC[C@H](C[C@H](O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(C(C)C)C(N)=O
Show InChI InChI=1S/C25H41N3O5/c1-7-11-18(23(31)28-21(16(2)3)22(26)30)15-20(29)19(14-17-12-9-8-10-13-17)27-24(32)33-25(4,5)6/h8-10,12-13,16,18-21,29H,7,11,14-15H2,1-6H3,(H2,26,30)(H,27,32)(H,28,31)/t18-,19?,20+,21?/m1/s1
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 50n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50156010
PNG
(((S)-1-{1-[(S)-4-((S)-1-Benzylcarbamoyl-2-methyl-p...)
Show SMILES CSCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H61N5O7S/c1-21(2)17-26(38-32(44)27(20-49-11)39-34(46)30(23(5)6)41-35(47)48-36(8,9)10)28(42)18-24(7)31(43)40-29(22(3)4)33(45)37-19-25-15-13-12-14-16-25/h12-16,21-24,26-30,42H,17-20H2,1-11H3,(H,37,45)(H,38,44)(H,39,46)(H,40,43)(H,41,47)/t24?,26-,27?,28?,29-,30-/m0/s1
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 50n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50156014
PNG
(CHEMBL361727 | {1-[(S)-4-((S)-1-Benzylcarbamoyl-2-...)
Show SMILES CSCCC(NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C32H54N4O6S/c1-20(2)17-25(34-29(39)24(15-16-43-9)35-31(41)42-32(6,7)8)26(37)18-22(5)28(38)36-27(21(3)4)30(40)33-19-23-13-11-10-12-14-23/h10-14,20-22,24-27,37H,15-19H2,1-9H3,(H,33,40)(H,34,39)(H,35,41)(H,36,38)/t22?,24?,25-,26?,27-/m0/s1
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 59n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50155998
PNG
(CHEMBL275231 | [(S)-1-({[(S)-4-((S)-1-Benzylcarbam...)
Show SMILES CC(C)C[C@H](NC(=O)C(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(N)=O)C(O)CC(C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C33H54N6O8/c1-18(2)15-23(24(40)16-20(5)28(42)36-21(6)29(43)35-17-22-13-11-10-12-14-22)37-31(45)26(27(34)41)38-30(44)25(19(3)4)39-32(46)47-33(7,8)9/h10-14,18-21,23-26,40H,15-17H2,1-9H3,(H2,34,41)(H,35,43)(H,36,42)(H,37,45)(H,38,44)(H,39,46)/t20?,21-,23-,24?,25-,26?/m0/s1
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 61n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50156019
PNG
(2-{2-[(S)-5-(2-Benzyloxycarbonylamino-propionylami...)
Show SMILES COC(=O)C(NC(=O)C(NC(=O)CC[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C34H48N4O8/c1-21(2)29(32(42)38-30(22(3)4)33(43)45-6)37-28(40)18-17-27(39)26(19-24-13-9-7-10-14-24)36-31(41)23(5)35-34(44)46-20-25-15-11-8-12-16-25/h7-16,21-23,26-27,29-30,39H,17-20H2,1-6H3,(H,35,44)(H,36,41)(H,37,40)(H,38,42)/t23?,26?,27-,29?,30?/m0/s1
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 118n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50155983
PNG
(CHEMBL188944 | [(2S,4R)-1-Benzyl-4-(1-carbamoyl-2-...)
Show SMILES CC(C)C(NC(=O)[C@H](C)C[C@H](O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O
Show InChI InChI=1S/C23H37N3O5/c1-14(2)19(20(24)28)26-21(29)15(3)12-18(27)17(13-16-10-8-7-9-11-16)25-22(30)31-23(4,5)6/h7-11,14-15,17-19,27H,12-13H2,1-6H3,(H2,24,28)(H,25,30)(H,26,29)/t15-,17?,18+,19?/m1/s1
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 260n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50473786
PNG
(CHEMBL506279 | SB-203238)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC(=C[C@@H](Cc2ccccc2)C1)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C |r,c:17|
Show InChI InChI=1S/C32H51N5O5/c1-19(2)27(31(40)36-28(20(3)4)32(41)42-8)35-30(39)23(7)37-15-14-26(22(6)34-29(38)21(5)33)17-25(18-37)16-24-12-10-9-11-13-24/h9-13,17,19-23,25,27-28H,14-16,18,33H2,1-8H3,(H,34,38)(H,35,39)(H,36,40)/t21-,22-,23-,25+,27-,28-/m0/s1
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 437n/an/an/an/an/an/an/an/a



University of Z£rich

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 51: 4280-8 (2008)


Article DOI: 10.1021/jm800242q
BindingDB Entry DOI: 10.7270/Q2S1858S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM13936
PNG
((2S)-N-[(1S)-4-carbamimidamido-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 |r|
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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 780n/an/an/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Binding affinity against HIV-1 aspartic proteinase was determined

J Med Chem 36: 2142-67 (1993)


BindingDB Entry DOI: 10.7270/Q28C9WWQ
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50478960
PNG
(CHEMBL455734)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)NC(Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C |r|
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36?,37-,38-,39+,40-/m0/s1
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 1.10E+3n/an/an/an/an/an/an/an/a



University of Z£rich

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 51: 4280-8 (2008)


Article DOI: 10.1021/jm800242q
BindingDB Entry DOI: 10.7270/Q2S1858S
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-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 |r|
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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 1.10E+3n/an/an/an/an/an/an/an/a



University of Z£rich

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 51: 4280-8 (2008)


Article DOI: 10.1021/jm800242q
BindingDB Entry DOI: 10.7270/Q2S1858S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50155995
PNG
(CHEMBL362324 | {(R)-1-[(S)-4-((S)-1-Benzylcarbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)C(O)CC(C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C31H52N4O8S/c1-19(2)15-23(33-28(38)24(18-44(9,41)42)34-30(40)43-31(6,7)8)25(36)16-21(5)27(37)35-26(20(3)4)29(39)32-17-22-13-11-10-12-14-22/h10-14,19-21,23-26,36H,15-18H2,1-9H3,(H,32,39)(H,33,38)(H,34,40)(H,35,37)/t21?,23-,24-,25?,26-/m0/s1
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 1.13E+3n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50156018
PNG
(CHEMBL185745 | {1-[(S)-1-Benzyl-4-(1-carbamoyl-2-m...)
Show SMILES CC(C)C(NC(=O)CC[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(N)=O
Show InChI InChI=1S/C28H38N4O6/c1-18(2)25(26(29)35)32-24(34)15-14-23(33)22(16-20-10-6-4-7-11-20)31-27(36)19(3)30-28(37)38-17-21-12-8-5-9-13-21/h4-13,18-19,22-23,25,33H,14-17H2,1-3H3,(H2,29,35)(H,30,37)(H,31,36)(H,32,34)/t19?,22?,23-,25?/m0/s1
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 2.50E+3n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50156008
PNG
(CHEMBL188956 | {(S)-[(S)-4-((S)-1-Benzylcarbamoyl-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(N)=O)C(O)CC(C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C30H49N5O7/c1-17(2)14-21(33-28(40)24(25(31)37)35-29(41)42-30(6,7)8)22(36)15-19(5)26(38)34-23(18(3)4)27(39)32-16-20-12-10-9-11-13-20/h9-13,17-19,21-24,36H,14-16H2,1-8H3,(H2,31,37)(H,32,39)(H,33,40)(H,34,38)(H,35,41)/t19?,21-,22?,23-,24-/m0/s1
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 3.13E+3n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50155989
PNG
(CHEMBL359790 | [(S)-1-Benzyl-4-(1-carbamoyl-2-meth...)
Show SMILES CC(C)C(NC(=O)CC[C@H](O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O
Show InChI InChI=1S/C22H35N3O5/c1-14(2)19(20(23)28)25-18(27)12-11-17(26)16(13-15-9-7-6-8-10-15)24-21(29)30-22(3,4)5/h6-10,14,16-17,19,26H,11-13H2,1-5H3,(H2,23,28)(H,24,29)(H,25,27)/t16?,17-,19?/m0/s1
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 6.50E+3n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50171340
PNG
(5-[3-(3,5-Bis-trifluoromethyl-phenyl)-ureido]-2-di...)
Show SMILES CN(C)c1ccc(NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1C(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C25H29F6N5O3/c1-35(2)21-5-4-18(15-20(21)22(37)32-6-3-7-36-8-10-39-11-9-36)33-23(38)34-19-13-16(24(26,27)28)12-17(14-19)25(29,30)31/h4-5,12-15H,3,6-11H2,1-2H3,(H,32,37)(H2,33,34,38)
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 8.10E+3n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Predicted binding affinity for beta secretase by linear interaction energy continuum electrostatics

J Med Chem 48: 5108-11 (2005)


Article DOI: 10.1021/jm050499d
BindingDB Entry DOI: 10.7270/Q228074P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50171338
PNG
(5-[3-(3,5-Bis-trifluoromethyl-phenyl)-ureido]-2-di...)
Show SMILES COCCCNC(=O)c1cc(NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)ccc1N(C)C
Show InChI InChI=1S/C22H24F6N4O3/c1-32(2)18-6-5-15(12-17(18)19(33)29-7-4-8-35-3)30-20(34)31-16-10-13(21(23,24)25)9-14(11-16)22(26,27)28/h5-6,9-12H,4,7-8H2,1-3H3,(H,29,33)(H2,30,31,34)
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 9.40E+3n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Predicted binding affinity for beta secretase by linear interaction energy continuum electrostatics

J Med Chem 48: 5108-11 (2005)


Article DOI: 10.1021/jm050499d
BindingDB Entry DOI: 10.7270/Q228074P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50171337
PNG
(5-[3-(3-Chloro-phenyl)-ureido]-2-dimethylamino-N-(...)
Show SMILES CCOCCCNC(=O)c1cc(NC(=O)Nc2cccc(Cl)c2)ccc1N(C)C
Show InChI InChI=1S/C21H27ClN4O3/c1-4-29-12-6-11-23-20(27)18-14-17(9-10-19(18)26(2)3)25-21(28)24-16-8-5-7-15(22)13-16/h5,7-10,13-14H,4,6,11-12H2,1-3H3,(H,23,27)(H2,24,25,28)
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 9.80E+3n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Predicted binding affinity for beta secretase by linear interaction energy continuum electrostatics

J Med Chem 48: 5108-11 (2005)


Article DOI: 10.1021/jm050499d
BindingDB Entry DOI: 10.7270/Q228074P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50155997
PNG
(((S)-1-{1-[(S)-4-((S)-1-Benzylcarbamoyl-2-methyl-p...)
Show SMILES CSCCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C40H69N5O7S/c1-24(2)20-29(35(47)44-33(26(5)6)37(49)41-23-28-16-14-13-15-17-28)22-32(46)31(21-25(3)4)43-36(48)30(18-19-53-12)42-38(50)34(27(7)8)45-39(51)52-40(9,10)11/h13-17,24-27,29-34,46H,18-23H2,1-12H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,45,51)/t29?,30?,31-,32?,33-,34-/m0/s1
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 1.05E+4n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)		BDBM50468910
PNG
(CHEMBL4286047)
Show SMILES CC(C)[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(O)=O |r|
Show InChI InChI=1S/C17H21N3O5/c1-10(2)14(16(23)24)19-13(21)8-5-9-20-15(22)11-6-3-4-7-12(11)18-17(20)25/h3-4,6-7,10,14H,5,8-9H2,1-2H3,(H,18,25)(H,19,21)(H,23,24)/t14-/m0/s1
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 1.90E+4n/an/an/an/an/an/an/an/a



University of Z£rich

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori DHQ2

Eur J Med Chem 156: 907-917 (2018)


Article DOI: 10.1016/j.ejmech.2018.07.042
BindingDB Entry DOI: 10.7270/Q26W9DRP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50156002
PNG
(CHEMBL187568 | {(S)-[(S)-4-((S)-1-Benzylcarbamoyl-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(N)=O)C(O)CC(C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C28H45N5O7/c1-16(2)13-20(32-26(38)22(23(29)35)33-27(39)40-28(5,6)7)21(34)14-17(3)24(36)31-18(4)25(37)30-15-19-11-9-8-10-12-19/h8-12,16-18,20-22,34H,13-15H2,1-7H3,(H2,29,35)(H,30,37)(H,31,36)(H,32,38)(H,33,39)/t17?,18-,20-,21?,22-/m0/s1
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 2.24E+4n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
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