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Compile Data Set for Download or QSAR

Found 1099 hits with Last Name = 'kulkarni' and Initial = 's'   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35968
PNG
(cyclic compound, 14c | cyclic compound, 14c-Z)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C/CCOc2cc(OC)ccc2S1(=O)=O |r,c:34|
Show InChI InChI=1S/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+/m0/s1
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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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/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+/m0/s1
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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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/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+/m0/s1
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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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/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+/m0/s1
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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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35968
PNG
(cyclic compound, 14c | cyclic compound, 14c-Z)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C/CCOc2cc(OC)ccc2S1(=O)=O |r,c:34|
Show InChI InChI=1S/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+/m0/s1
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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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C\C=C/CCOc2cc(OC)ccc2S1(=O)=O |r,c:31|
Show InChI InChI=1S/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+/m0/s1
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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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C/COc2cc(OC)ccc2S1(=O)=O |r,c:34|
Show InChI InChI=1S/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+/m0/s1
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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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C\CCOc2cc(OC)ccc2S1(=O)=O |r,t:34|
Show InChI InChI=1S/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+/m0/s1
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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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]([H])(C)CCCCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/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+/m0/s1
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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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C\C=C/CCCOc2cc(OC)ccc2S1(=O)=O |r,c:31|
Show InChI InChI=1S/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+/m0/s1
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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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C\C=C/CCCCOc2cc(OC)ccc2S1(=O)=O |r,c:31|
Show InChI InChI=1S/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+/m0/s1
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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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCC\C=C/CCCCOc2cc(OC)ccc2S1(=O)=O |r,c:33|
Show InChI InChI=1S/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+/m0/s1
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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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/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+/m0/s1
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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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC=C)S(=O)(=O)c1ccc(OC)cc1OCC=C |r|
Show InChI InChI=1S/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+/m0/s1
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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
Cannabinoid receptor 2


(MOUSE)
BDBM50233601
PNG
(CHEMBL4062745)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCCC#N |r,c:4|
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0.100n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/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+/m0/s1
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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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]([H])(C)CC\C=C\CCCOc2cc(OC)ccc2S1(=O)=O |r,t:36|
Show InChI InChI=1S/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+/m0/s1
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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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C/CCCCOc2cc(OC)ccc2S1(=O)=O |r,c:34|
Show InChI InChI=1S/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+/m0/s1
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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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C\CCCOc2cc(OC)ccc2S1(=O)=O |r,t:34|
Show InChI InChI=1S/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+/m0/s1
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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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C\CCCCOc2cc(OC)ccc2S1(=O)=O |r,t:34|
Show InChI InChI=1S/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+/m0/s1
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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
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233599
PNG
(CHEMBL3104360)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCC |r,c:4|
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0.300n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233619
PNG
(CHEMBL4085404)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C1(CCC1)C(=O)OCCCCBr |r,c:4|
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0.300n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35994
PNG
(cyclic compound, 20c)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]([H])(C)CC\C=C/CCCOc2cc(OC)ccc2S1(=O)=O |r,c:36|
Show InChI InChI=1S/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+/m0/s1
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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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35964
PNG
(E/Z ratio 3:1 | cyclic compound, 14a | cyclic comp...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C/CCCCOc2cc(OC)ccc2S1(=O)=O |r,c:34|
Show InChI InChI=1S/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+/m0/s1
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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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35969
PNG
(cyclic compound, 15c)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/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+/m0/s1
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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
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233606
PNG
(CHEMBL4068675)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)SCCC |r,c:4|
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0.5n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50233622
PNG
(CHEMBL4073011)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCC |r,c:4|
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0.5n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233613
PNG
(CHEMBL4092136)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)COC(=O)CCCC |r,c:4|
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0.5n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233602
PNG
(CHEMBL4071389)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCC#N |r,c:4|
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0.5n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50233608
PNG
(CHEMBL4094603)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCCCBr |r,c:4|
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0.600n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35962
PNG
(acyclic compound, 13g)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC=C)S(=O)(=O)c1ccc(OC)cc1OCCC=C |r|
Show InChI InChI=1S/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+/m0/s1
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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 [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/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+/m0/s1
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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
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233601
PNG
(CHEMBL4062745)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCCC#N |r,c:4|
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0.700n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233605
PNG
(CHEMBL3104362)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C1(CCC1)C(=O)OCCCC |r,c:4|
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0.700n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50233619
PNG
(CHEMBL4085404)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C1(CCC1)C(=O)OCCCCBr |r,c:4|
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0.700n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50233612
PNG
(CHEMBL4102348)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCBr |r,c:4|
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0.700n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50233606
PNG
(CHEMBL4068675)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)SCCC |r,c:4|
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0.700n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50233602
PNG
(CHEMBL4071389)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCC#N |r,c:4|
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0.800n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233612
PNG
(CHEMBL4102348)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCBr |r,c:4|
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0.800n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50233609
PNG
(CHEMBL4074070)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCCBr |r,c:4|
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0.800n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50233606
PNG
(CHEMBL4068675)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)SCCC |r,c:4|
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0.800n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35965
PNG
(cyclic compound, 15a)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/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+/m0/s1
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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
Cannabinoid receptor 2


(MOUSE)
BDBM50233609
PNG
(CHEMBL4074070)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCCBr |r,c:4|
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0.900n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50258612
PNG
(3-Fluoro-5-cyano-1-(2-methylthiazol-4-ylethynyl)be...)
Show SMILES Cc1nc(cs1)C#Cc1cc(F)cc(c1)C#N
Show InChI InChI=1S/C13H7FN2S/c1-9-16-13(8-17-9)3-2-10-4-11(7-15)6-12(14)5-10/h4-6,8H,1H3
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0.900n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from cloned mGluR5 (unknown origin) expressed in HEK293T cells by scintillation counting


J Med Chem 52: 3563-75 (2009)


Article DOI: 10.1021/jm900172f
BindingDB Entry DOI: 10.7270/Q2K937FV
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM22199
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2E)-3-...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(C\C=C\c2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H30F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-15,28H,16-22H2/b7-4+
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0.900n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse--Intramural Research Program

Curated by ChEMBL


Assay Description
Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.


J Med Chem 47: 3388-98 (2004)


Article DOI: 10.1021/jm030646c
BindingDB Entry DOI: 10.7270/Q2WS8TZ4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50233604
PNG
(CHEMBL4063822)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C1(CCC1)C(=O)OCCCCC#N |r,c:4|
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0.900n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50233601
PNG
(CHEMBL4062745)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)C(=O)OCCCCC#N |r,c:4|
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0.900n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35981
PNG
(cyclic compound, 14b-Z)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C/CCCOc2cc(OC)ccc2S1(=O)=O |r,c:34|
Show InChI InChI=1S/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+/m0/s1
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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
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50233613
PNG
(CHEMBL4092136)
Show SMILES [H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)COC(=O)CCCC |r,c:4|
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1n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL




J Med Chem 58: 665-81 (2015)


BindingDB Entry DOI: 10.7270/Q2K076HR
More data for this
Ligand-Target Pair
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