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Compile Data Set for Download or QSAR

Found 3368 hits with Last Name = 'tang' and Initial = 'j'   
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
Beta-secretase 2


(Homo sapiens (Human))
BDBM172740
PNG
(US9096541, 113)
Show SMILES CCCC(O)C(NCC(O)C(Cc1ccccc1)NC(=O)c1cc(C)cc(c1)C(=O)N(C)C(C)c1ccccc1)C(=O)NCC(C)C
Show InChI InChI=1/C38H52N4O5/c1-7-14-33(43)35(37(46)40-23-25(2)3)39-24-34(44)32(21-28-15-10-8-11-16-28)41-36(45)30-19-26(4)20-31(22-30)38(47)42(6)27(5)29-17-12-9-13-18-29/h8-13,15-20,22,25,27,32-35,39,43-44H,7,14,21,23-24H2,1-6H3,(H,40,46)(H,41,45)
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US Patent
0.00140n/an/an/an/an/an/an/an/a



Oklahoma Medical Research Foundation

US Patent


Assay Description
Previously, one of the following compounds discussed below have been studied in memapsin 2 inhibition (Ghosh et al., 2008), which the others are prev...


US Patent US9096541 (2015)


BindingDB Entry DOI: 10.7270/Q2TH8KF4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35968
PNG
(cyclic compound, 14c | cyclic compound, 14c-Z)
Show SMILES COc1ccc2c(OCC\C=C/CCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C32H42N2O9S/c1-39-24-13-14-30-28(20-24)40-17-10-5-3-2-4-9-16-34(44(30,37)38)21-27(35)26(19-23-11-7-6-8-12-23)33-32(36)43-29-22-42-31-25(29)15-18-41-31/h3,5-8,11-14,20,25-27,29,31,35H,2,4,9-10,15-19,21-22H2,1H3,(H,33,36)/b5-3-/t25-,26-,27+,29-,31+/s2
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0.0120 -62.3n/an/a 4.60n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9236
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12
Show InChI InChI=1/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/s2
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0.0140 -62.0n/an/a 1.20n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/s2
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0.0160 -61.6n/an/a 1.60n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35984
PNG
(cyclic compound, 15d)
Show SMILES COc1ccc2c(OCCCCCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C31H42N2O9S/c1-38-23-12-13-29-27(19-23)39-16-9-4-2-3-8-15-33(43(29,36)37)20-26(34)25(18-22-10-6-5-7-11-22)32-31(35)42-28-21-41-30-24(28)14-17-40-30/h5-7,10-13,19,24-26,28,30,34H,2-4,8-9,14-18,20-21H2,1H3,(H,32,35)/t24-,25-,26+,28-,30+/s2
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0.0170n/an/an/a 14n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398475
PNG
(CHEMBL2179131)
Show SMILES CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@H](C)O
Show InChI InChI=1/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25+,30+,32+/s2
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0.0170n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...


J Med Chem 55: 9195-207 (2012)


Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM172750
PNG
(US9096541, 6412)
Show SMILES CCCC(O)C(NCC(O)C(Cc1ccccc1)NC(=O)c1cccc(c1)C(=O)N(C)C(C)c1ccccc1)C(=O)NCC(C)C
Show InChI InChI=1/C37H50N4O5/c1-6-14-32(42)34(36(45)39-23-25(2)3)38-24-33(43)31(21-27-15-9-7-10-16-27)40-35(44)29-19-13-20-30(22-29)37(46)41(5)26(4)28-17-11-8-12-18-28/h7-13,15-20,22,25-26,31-34,38,42-43H,6,14,21,23-24H2,1-5H3,(H,39,45)(H,40,44)
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0.0200n/an/an/an/an/an/an/an/a



Oklahoma Medical Research Foundation

US Patent


Assay Description
Previously, one of the following compounds discussed below have been studied in memapsin 2 inhibition (Ghosh et al., 2008), which the others are prev...


US Patent US9096541 (2015)


BindingDB Entry DOI: 10.7270/Q2TH8KF4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398472
PNG
(CHEMBL2179138)
Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C(C)(C)Cn3cc(CC)c(c1)c23)C(=O)NCC(C)C
Show InChI InChI=1/C35H51N5O5S/c1-8-13-30(41)31(34(43)37-19-23(3)4)36-20-27(16-24-14-11-10-12-15-24)38-33(42)26-17-28-25(9-2)21-40-22-35(5,6)46(44,45)39(7)29(18-26)32(28)40/h10-12,14-15,17-18,21,23,27,30-31,36,41H,8-9,13,16,19-20,22H2,1-7H3,(H,37,43)(H,38,42)/t27-,30-,31-/s2
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0.0360n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...


J Med Chem 55: 9195-207 (2012)


Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35968
PNG
(cyclic compound, 14c | cyclic compound, 14c-Z)
Show SMILES COc1ccc2c(OCC\C=C/CCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C32H42N2O9S/c1-39-24-13-14-30-28(20-24)40-17-10-5-3-2-4-9-16-34(44(30,37)38)21-27(35)26(19-23-11-7-6-8-12-23)33-32(36)43-29-22-42-31-25(29)15-18-41-31/h3,5-8,11-14,20,25-27,29,31,35H,2,4,9-10,15-19,21-22H2,1H3,(H,33,36)/b5-3-/t25-,26-,27+,29-,31+/s2
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0.0450 -59.1n/an/a 2n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35974
PNG
(cyclic compound, 14g)
Show SMILES COc1ccc2c(OCC\C=C/CN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C29H36N2O9S/c1-36-21-10-11-27-25(17-21)37-14-7-3-6-13-31(41(27,34)35)18-24(32)23(16-20-8-4-2-5-9-20)30-29(33)40-26-19-39-28-22(26)12-15-38-28/h2-6,8-11,17,22-24,26,28,32H,7,12-16,18-19H2,1H3,(H,30,33)/b6-3-/t22-,23-,24+,26-,28+/s2
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0.0510 -58.7n/an/a 15n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35970
PNG
(cyclic compound, 14d)
Show SMILES COc1ccc2c(OC\C=C/CCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C31H40N2O9S/c1-38-23-12-13-29-27(19-23)39-16-9-4-2-3-8-15-33(43(29,36)37)20-26(34)25(18-22-10-6-5-7-11-22)32-31(35)42-28-21-41-30-24(28)14-17-40-30/h4-7,9-13,19,24-26,28,30,34H,2-3,8,14-18,20-21H2,1H3,(H,32,35)/b9-4-/t24-,25-,26+,28-,30+/s2
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0.0580 -58.4n/an/a 14n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35982
PNG
(cyclic compound, 14c-E)
Show SMILES COc1ccc2c(OCC\C=C\CCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C32H42N2O9S/c1-39-24-13-14-30-28(20-24)40-17-10-5-3-2-4-9-16-34(44(30,37)38)21-27(35)26(19-23-11-7-6-8-12-23)33-32(36)43-29-22-42-31-25(29)15-18-41-31/h3,5-8,11-14,20,25-27,29,31,35H,2,4,9-10,15-19,21-22H2,1H3,(H,33,36)/b5-3+/t25-,26-,27+,29-,31+/s2
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0.0600 -58.3n/an/a 7n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35996
PNG
(cyclic compound, 22c)
Show SMILES COc1ccc2c(OCCCCCCC[C@H](C)CN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C34H48N2O9S/c1-24-11-7-4-3-5-10-17-42-30-20-26(41-2)14-15-32(30)46(39,40)36(21-24)22-29(37)28(19-25-12-8-6-9-13-25)35-34(38)45-31-23-44-33-27(31)16-18-43-33/h6,8-9,12-15,20,24,27-29,31,33,37H,3-5,7,10-11,16-19,21-23H2,1-2H3,(H,35,38)/t24-,27-,28-,29+,31-,33+/s2
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0.0700n/an/an/a 170n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35972
PNG
(cyclic compound, 14f)
Show SMILES COc1ccc2c(OCCC\C=C/CN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C30H38N2O9S/c1-37-22-11-12-28-26(18-22)38-15-8-3-2-7-14-32(42(28,35)36)19-25(33)24(17-21-9-5-4-6-10-21)31-30(34)41-27-20-40-29-23(27)13-16-39-29/h2,4-7,9-12,18,23-25,27,29,33H,3,8,13-17,19-20H2,1H3,(H,31,34)/b7-2-/t23-,24-,25+,27-,29+/s2
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0.0770 -57.7n/an/a 20n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35971
PNG
(cyclic compound, 14e)
Show SMILES COc1ccc2c(OCCCC\C=C/CN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C31H40N2O9S/c1-38-23-12-13-29-27(19-23)39-16-9-4-2-3-8-15-33(43(29,36)37)20-26(34)25(18-22-10-6-5-7-11-22)32-31(35)42-28-21-41-30-24(28)14-17-40-30/h3,5-8,10-13,19,24-26,28,30,34H,2,4,9,14-18,20-21H2,1H3,(H,32,35)/b8-3-/t24-,25-,26+,28-,30+/s2
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0.0800 -57.6n/an/a 23n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35966
PNG
(E/Z ratio 1:4 | cyclic compound, 14b)
Show SMILES COc1ccc2c(OCCCC\C=C/CCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C33H44N2O9S/c1-40-25-14-15-31-29(21-25)41-18-11-6-4-2-3-5-10-17-35(45(31,38)39)22-28(36)27(20-24-12-8-7-9-13-24)34-33(37)44-30-23-43-32-26(30)16-19-42-32/h2-3,7-9,12-15,21,26-28,30,32,36H,4-6,10-11,16-20,22-23H2,1H3,(H,34,37)/b3-2-/t26-,27-,28+,30-,32+/s2
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0.0820 -57.6n/an/a 4n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35975
PNG
(cyclic compound, 15g)
Show SMILES COc1ccc2c(OCCCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C29H38N2O9S/c1-36-21-10-11-27-25(17-21)37-14-7-3-6-13-31(41(27,34)35)18-24(32)23(16-20-8-4-2-5-9-20)30-29(33)40-26-19-39-28-22(26)12-15-38-28/h2,4-5,8-11,17,22-24,26,28,32H,3,6-7,12-16,18-19H2,1H3,(H,30,33)/t22-,23-,24+,26-,28+/s2
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0.0900 -57.3n/an/a 5.5n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35963
PNG
(acyclic compound, 13h)
Show SMILES COc1ccc(c(OCC=C)c1)S(=O)(=O)N(CC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12
Show InChI InChI=1/C30H38N2O9S/c1-4-14-32(42(35,36)28-12-11-22(37-3)18-26(28)38-15-5-2)19-25(33)24(17-21-9-7-6-8-10-21)31-30(34)41-27-20-40-29-23(27)13-16-39-29/h4-12,18,23-25,27,29,33H,1-2,13-17,19-20H2,3H3,(H,31,34)/t23-,24-,25+,27-,29+/s2
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0.100 -57.1n/an/an/an/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16254
PNG
((2,5-dimethyl-1,3-oxazol-4-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCc1nc(C)oc1C)C(C)C
Show InChI InChI=1/C30H53N5O9S/c1-16(2)11-22(25(36)12-19(7)27(37)35-26(18(5)6)29(39)31-13-17(3)4)33-28(38)24(15-45(10,41)42)34-30(40)43-14-23-20(8)44-21(9)32-23/h16-19,22,24-26,36H,11-15H2,1-10H3,(H,31,39)(H,33,38)(H,34,40)(H,35,37)/t19-,22+,24+,25+,26+/s2
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0.120 -58.9n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16254
PNG
((2,5-dimethyl-1,3-oxazol-4-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCc1nc(C)oc1C)C(C)C
Show InChI InChI=1/C30H53N5O9S/c1-16(2)11-22(25(36)12-19(7)27(37)35-26(18(5)6)29(39)31-13-17(3)4)33-28(38)24(15-45(10,41)42)34-30(40)43-14-23-20(8)44-21(9)32-23/h16-19,22,24-26,36H,11-15H2,1-10H3,(H,31,39)(H,33,38)(H,34,40)(H,35,37)/t19-,22+,24+,25+,26+/s2
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0.120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9195-207 (2012)


Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231938
PNG
((2,5-dimethyloxazol-4-yl)methyl (R)-1-((4S,5S,7R)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCc1nc(C)oc1C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H53N5O9S/c1-16(2)12-21(24(36)13-18(5)26(37)34-25(17(3)4)28(39)35-30(8,9)10)32-27(38)23(15-45(11,41)42)33-29(40)43-14-22-19(6)44-20(7)31-22/h16-18,21,23-25,36H,12-15H2,1-11H3,(H,32,38)(H,33,40)(H,34,37)(H,35,39)/t18-,21+,23+,24+,25+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35973
PNG
(cyclic compound, 15f)
Show SMILES COc1ccc2c(OCCCCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C30H40N2O9S/c1-37-22-11-12-28-26(18-22)38-15-8-3-2-7-14-32(42(28,35)36)19-25(33)24(17-21-9-5-4-6-10-21)31-30(34)41-27-20-40-29-23(27)13-16-39-29/h4-6,9-12,18,23-25,27,29,33H,2-3,7-8,13-17,19-20H2,1H3,(H,31,34)/t23-,24-,25+,27-,29+/s2
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0.150 -56.1n/an/a 95n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35995
PNG
(cyclic compound, 21c)
Show SMILES COc1ccc2c(OCCC\C=C\CC[C@H](C)CN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C34H46N2O9S/c1-24-11-7-4-3-5-10-17-42-30-20-26(41-2)14-15-32(30)46(39,40)36(21-24)22-29(37)28(19-25-12-8-6-9-13-25)35-34(38)45-31-23-44-33-27(31)16-18-43-33/h3-4,6,8-9,12-15,20,24,27-29,31,33,37H,5,7,10-11,16-19,21-23H2,1-2H3,(H,35,38)/b4-3+/t24-,27-,28-,29+,31-,33+/s2
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0.150n/an/an/a 52n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35964
PNG
(E/Z ratio 3:1 | cyclic compound, 14a | cyclic comp...)
Show SMILES COc1ccc2c(OCCCC\C=C/CCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C34H46N2O9S/c1-41-26-15-16-32-30(22-26)42-19-12-7-5-3-2-4-6-11-18-36(46(32,39)40)23-29(37)28(21-25-13-9-8-10-14-25)35-34(38)45-31-24-44-33-27(31)17-20-43-33/h2-3,8-10,13-16,22,27-29,31,33,37H,4-7,11-12,17-21,23-24H2,1H3,(H,35,38)/b3-2-/t27-,28-,29+,31-,33+/s2
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0.160 -55.9n/an/a>1.00E+3n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35980
PNG
(cyclic compound, 14b-E)
Show SMILES COc1ccc2c(OCCC\C=C\CCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C33H44N2O9S/c1-40-25-14-15-31-29(21-25)41-18-11-6-4-2-3-5-10-17-35(45(31,38)39)22-28(36)27(20-24-12-8-7-9-13-24)34-33(37)44-30-23-43-32-26(30)16-19-42-32/h2,4,7-9,12-15,21,26-28,30,32,36H,3,5-6,10-11,16-20,22-23H2,1H3,(H,34,37)/b4-2+/t26-,27-,28+,30-,32+/s2
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0.180 -55.6n/an/a 6.60n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35978
PNG
(cyclic compound, 14a-E)
Show SMILES COc1ccc2c(OCCCC\C=C\CCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C34H46N2O9S/c1-41-26-15-16-32-30(22-26)42-19-12-7-5-3-2-4-6-11-18-36(46(32,39)40)23-29(37)28(21-25-13-9-8-10-14-25)35-34(38)45-31-24-44-33-27(31)17-20-43-33/h2-3,8-10,13-16,22,27-29,31,33,37H,4-7,11-12,17-21,23-24H2,1H3,(H,35,38)/b3-2+/t27-,28-,29+,31-,33+/s2
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0.240 -54.9n/an/a 360n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50042296
PNG
(CHEMBL3352906)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H](C)Cc1nc(C)cs1)C(C)C
Show InChI InChI=1/C35H62N6O7S/c1-19(2)13-25(27(42)14-22(7)31(44)41-29(21(5)6)33(46)36-16-20(3)4)39-32(45)26(17-37-34(47)48-35(10,11)12)40-30(43)23(8)15-28-38-24(9)18-49-28/h18-23,25-27,29,42H,13-17H2,1-12H3,(H,36,46)(H,37,47)(H,39,45)(H,40,43)(H,41,44)/t22-,23+,25+,26+,27+,29+/s2
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0.25n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin)


Bioorg Med Chem Lett 25: 668-72 (2015)


Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16253
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C
Show InChI InChI=1/C30H54N6O8S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-45(10,42)43)33-30(41)44-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/s2
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0.300n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin)


Bioorg Med Chem Lett 25: 668-72 (2015)


Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16253
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C
Show InChI InChI=1/C30H54N6O8S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-45(10,42)43)33-30(41)44-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/s2
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0.300 -56.5n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35994
PNG
(cyclic compound, 20c)
Show SMILES COc1ccc2c(OCCC\C=C/CC[C@H](C)CN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C34H46N2O9S/c1-24-11-7-4-3-5-10-17-42-30-20-26(41-2)14-15-32(30)46(39,40)36(21-24)22-29(37)28(19-25-12-8-6-9-13-25)35-34(38)45-31-23-44-33-27(31)16-18-43-33/h3-4,6,8-9,12-15,20,24,27-29,31,33,37H,5,7,10-11,16-19,21-23H2,1-2H3,(H,35,38)/b4-3-/t24-,27-,28-,29+,31-,33+/s2
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0.310n/an/an/a 9n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora B ATP binding site by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35964
PNG
(E/Z ratio 3:1 | cyclic compound, 14a | cyclic comp...)
Show SMILES COc1ccc2c(OCCCC\C=C/CCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C34H46N2O9S/c1-41-26-15-16-32-30(22-26)42-19-12-7-5-3-2-4-6-11-18-36(46(32,39)40)23-29(37)28(21-25-13-9-8-10-14-25)35-34(38)45-31-24-44-33-27(31)17-20-43-33/h2-3,8-10,13-16,22,27-29,31,33,37H,4-7,11-12,17-21,23-24H2,1H3,(H,35,38)/b3-2-/t27-,28-,29+,31-,33+/s2
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0.380 -53.8n/an/a 120n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398473
PNG
(CHEMBL2179137)
Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)CCn3cc(CC)c(c1)c23)C(=O)NCC(C)C
Show InChI InChI=1/C33H47N5O5S/c1-6-11-29(39)30(33(41)35-19-22(3)4)34-20-26(16-23-12-9-8-10-13-23)36-32(40)25-17-27-24(7-2)21-38-14-15-44(42,43)37(5)28(18-25)31(27)38/h8-10,12-13,17-18,21-22,26,29-30,34,39H,6-7,11,14-16,19-20H2,1-5H3,(H,35,41)(H,36,40)/t26-,29-,30-/s2
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0.400n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...


J Med Chem 55: 9195-207 (2012)


Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35969
PNG
(cyclic compound, 15c)
Show SMILES COc1ccc2c(OCCCCCCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C32H44N2O9S/c1-39-24-13-14-30-28(20-24)40-17-10-5-3-2-4-9-16-34(44(30,37)38)21-27(35)26(19-23-11-7-6-8-12-23)33-32(36)43-29-22-42-31-25(29)15-18-41-31/h6-8,11-14,20,25-27,29,31,35H,2-5,9-10,15-19,21-22H2,1H3,(H,33,36)/t25-,26-,27+,29-,31+/s2
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0.470 -53.2n/an/a 22n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398471
PNG
(CHEMBL2179140)
Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C3(CC3)Cn3cc(CC)c(c1)c23)C(=O)NC(C)C
Show InChI InChI=1/C34H47N5O5S/c1-6-11-29(40)30(33(42)36-22(3)4)35-19-26(16-23-12-9-8-10-13-23)37-32(41)25-17-27-24(7-2)20-39-21-34(14-15-34)45(43,44)38(5)28(18-25)31(27)39/h8-10,12-13,17-18,20,22,26,29-30,35,40H,6-7,11,14-16,19,21H2,1-5H3,(H,36,42)(H,37,41)/t26-,29-,30-/s2
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0.470n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...


J Med Chem 55: 9195-207 (2012)


Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0
More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35962
PNG
(acyclic compound, 13g)
Show SMILES COc1ccc(c(OCCC=C)c1)S(=O)(=O)N(CC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12
Show InChI InChI=1/C31H40N2O9S/c1-4-6-16-39-27-19-23(38-3)12-13-29(27)43(36,37)33(15-5-2)20-26(34)25(18-22-10-8-7-9-11-22)32-31(35)42-28-21-41-30-24(28)14-17-40-30/h4-5,7-13,19,24-26,28,30,34H,1-2,6,14-18,20-21H2,3H3,(H,32,35)/t24-,25-,26+,28-,30+/s2
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0.630 -52.5n/an/an/an/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35967
PNG
(cyclic compound, 15b)
Show SMILES COc1ccc2c(OCCCCCCCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C33H46N2O9S/c1-40-25-14-15-31-29(21-25)41-18-11-6-4-2-3-5-10-17-35(45(31,38)39)22-28(36)27(20-24-12-8-7-9-13-24)34-33(37)44-30-23-43-32-26(30)16-19-42-32/h7-9,12-15,21,26-28,30,32,36H,2-6,10-11,16-20,22-23H2,1H3,(H,34,37)/t26-,27-,28+,30-,32+/s2
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0.670 -52.4n/an/a 49n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35965
PNG
(cyclic compound, 15a)
Show SMILES COc1ccc2c(OCCCCCCCCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C34H48N2O9S/c1-41-26-15-16-32-30(22-26)42-19-12-7-5-3-2-4-6-11-18-36(46(32,39)40)23-29(37)28(21-25-13-9-8-10-14-25)35-34(38)45-31-24-44-33-27(31)17-20-43-33/h8-10,13-16,22,27-29,31,33,37H,2-7,11-12,17-21,23-24H2,1H3,(H,35,38)/t27-,28-,29+,31-,33+/s2
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0.820 -51.9n/an/a 318n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35981
PNG
(cyclic compound, 14b-Z)
Show SMILES COc1ccc2c(OCCC\C=C/CCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S2(=O)=O)c1
Show InChI InChI=1/C33H44N2O9S/c1-40-25-14-15-31-29(21-25)41-18-11-6-4-2-3-5-10-17-35(45(31,38)39)22-28(36)27(20-24-12-8-7-9-13-24)34-33(37)44-30-23-43-32-26(30)16-19-42-32/h2,4,7-9,12-15,21,26-28,30,32,36H,3,5-6,10-11,16-20,22-23H2,1H3,(H,34,37)/b4-2-/t26-,27-,28+,30-,32+/s2
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0.900 -51.6n/an/a 2.90n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343209
PNG
(CHEMBL1773731 | N-(6-(6-Chloro-5-(3-chlorophenylsu...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2cccc(Cl)c2)c1
Show InChI InChI=1S/C20H14Cl2N4O3S2/c1-11(27)24-20-25-16-6-5-12(8-18(16)30-20)13-7-17(19(22)23-10-13)26-31(28,29)15-4-2-3-14(21)9-15/h2-10,26H,1H3,(H,24,25,27)
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<1n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343203
PNG
(CHEMBL1773604 | N-(6-(6-Chloro-5-(4-methoxyphenyls...)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1cc(cnc1Cl)-c1ccc2nc(NC(C)=O)sc2c1
Show InChI InChI=1S/C21H17ClN4O4S2/c1-12(27)24-21-25-17-8-3-13(10-19(17)31-21)14-9-18(20(22)23-11-14)26-32(28,29)16-6-4-15(30-2)5-7-16/h3-11,26H,1-2H3,(H,24,25,27)
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<1n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343213
PNG
(CHEMBL1773735 | N-(6-(6-Chloro-5-(2-fluorophenylsu...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
Show InChI InChI=1S/C20H14ClFN4O3S2/c1-11(27)24-20-25-15-7-6-12(9-17(15)30-20)13-8-16(19(21)23-10-13)26-31(28,29)18-5-3-2-4-14(18)22/h2-10,26H,1H3,(H,24,25,27)
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<1n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343212
PNG
(CHEMBL1773734 | N-(6-(6-Chloro-5-(4-tert-butylphen...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)c1
Show InChI InChI=1S/C24H23ClN4O3S2/c1-14(30)27-23-28-19-10-5-15(12-21(19)33-23)16-11-20(22(25)26-13-16)29-34(31,32)18-8-6-17(7-9-18)24(2,3)4/h5-13,29H,1-4H3,(H,27,28,30)
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<1n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343210
PNG
(CHEMBL1773732 | N-(6-(6-Chloro-5-(4-chlorophenylsu...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C20H14Cl2N4O3S2/c1-11(27)24-20-25-16-7-2-12(9-18(16)30-20)13-8-17(19(22)23-10-13)26-31(28,29)15-5-3-14(21)4-6-15/h2-10,26H,1H3,(H,24,25,27)
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Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343211
PNG
(CHEMBL1773733 | N-(6-(5-(3-tert-Butylphenylsulfona...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2cccc(c2)C(C)(C)C)c1
Show InChI InChI=1S/C24H23ClN4O3S2/c1-14(30)27-23-28-19-9-8-15(11-21(19)33-23)16-10-20(22(25)26-13-16)29-34(31,32)18-7-5-6-17(12-18)24(2,3)4/h5-13,29H,1-4H3,(H,27,28,30)
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<1n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50162774
PNG
(ABT-199 | VENETOCLAX | Venetoclax)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)N(=O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)
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<1n/an/an/an/an/an/an/an/a



Wuhan University School of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of FAM-Bid binding to human BCL2 expressed in Escherichia coli BL21 after 30 mins by fluorescence polarization assay


ACS Med Chem Lett 7: 1185-1190 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00302
BindingDB Entry DOI: 10.7270/Q25T3NGQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343206
PNG
(CHEMBL1773728 | N-(6-(6-Chloro-5-(3-(trifluorometh...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C21H14ClF3N4O3S2/c1-11(30)27-20-28-16-6-5-12(8-18(16)33-20)13-7-17(19(22)26-10-13)29-34(31,32)15-4-2-3-14(9-15)21(23,24)25/h2-10,29H,1H3,(H,27,28,30)
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Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50343207
PNG
(CHEMBL1773729 | N-(6-(6-Chloro-5-(4-(trifluorometh...)
Show SMILES CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c1
Show InChI InChI=1S/C21H14ClF3N4O3S2/c1-11(30)27-20-28-16-7-2-12(9-18(16)33-20)13-8-17(19(22)26-10-13)29-34(31,32)15-5-3-14(4-6-15)21(23,24)25/h2-10,29H,1H3,(H,27,28,30)
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<1n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in Sf9 cells


J Med Chem 54: 1789-811 (2011)


Article DOI: 10.1021/jm1014605
BindingDB Entry DOI: 10.7270/Q2TH8N1K
More data for this
Ligand-Target Pair
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