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Compile Data Set for Download or QSAR

Found 96494 hits with Last Name = 'hu' 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
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50016326
PNG
(2-{4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidin...)
Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C21H23N7O5/c1-10-12(9-25-18-16(10)17(22)27-21(23)28-18)8-24-13-4-2-11(3-5-13)19(31)26-14(20(32)33)6-7-15(29)30/h2-5,9,14,24H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,25,27,28)
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0n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL




J Med Chem 31: 1209-15 (1988)


BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL




J Med Chem 31: 1209-15 (1988)


BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50023681
PNG
(2-{4-[(2,4-Diamino-5,7-dimethyl-pyrido[2,3-d]pyrim...)
Show SMILES Cc1nc2nc(N)nc(N)c2c(C)c1CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-10-14(11(2)26-19-17(10)18(23)28-22(24)29-19)9-25-13-5-3-12(4-6-13)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,15,25H,7-9H2,1-2H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,26,28,29)
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0.00201n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50023680
PNG
(2-{4-[(2,4-Diamino-7-phenyl-pyrido[2,3-d]pyrimidin...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)c(nc2n1)-c1ccccc1
Show InChI InChI=1S/C26H25N7O5/c27-22-18-12-16(21(14-4-2-1-3-5-14)31-23(18)33-26(28)32-22)13-29-17-8-6-15(7-9-17)24(36)30-19(25(37)38)10-11-20(34)35/h1-9,12,19,29H,10-11,13H2,(H,30,36)(H,34,35)(H,37,38)(H4,27,28,31,32,33)
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>0.00400n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50023682
PNG
(2-{4-[(2,4-Diamino-5-methyl-7-phenyl-pyrido[2,3-d]...)
Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(nc2nc(N)nc(N)c12)-c1ccccc1
Show InChI InChI=1S/C27H27N7O5/c1-14-18(22(15-5-3-2-4-6-15)32-24-21(14)23(28)33-27(29)34-24)13-30-17-9-7-16(8-10-17)25(37)31-19(26(38)39)11-12-20(35)36/h2-10,19,30H,11-13H2,1H3,(H,31,37)(H,35,36)(H,38,39)(H4,28,29,32,33,34)
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>0.00400n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50023683
PNG
(2-{4-[(2,4-Diamino-7-methyl-pyrido[2,3-d]pyrimidin...)
Show SMILES Cc1nc2nc(N)nc(N)c2cc1CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H23N7O5/c1-10-12(8-14-17(22)27-21(23)28-18(14)25-10)9-24-13-4-2-11(3-5-13)19(31)26-15(20(32)33)6-7-16(29)30/h2-5,8,15,24H,6-7,9H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,25,27,28)
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>0.00400n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50023684
PNG
(2-{4-[(2,4-Diamino-7-methyl-5-phenyl-pyrido[2,3-d]...)
Show SMILES Cc1nc2nc(N)nc(N)c2c(-c2ccccc2)c1CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C27H27N7O5/c1-14-18(21(15-5-3-2-4-6-15)22-23(28)33-27(29)34-24(22)31-14)13-30-17-9-7-16(8-10-17)25(37)32-19(26(38)39)11-12-20(35)36/h2-10,19,30H,11-13H2,1H3,(H,32,37)(H,35,36)(H,38,39)(H4,28,29,31,33,34)
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>0.00400n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM162
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES ONC(=N)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1
Show InChI InChI=1S/C35H38N6O5/c36-33(38-45)27-15-7-13-25(17-27)21-40-29(19-23-9-3-1-4-10-23)31(42)32(43)30(20-24-11-5-2-6-12-24)41(35(40)44)22-26-14-8-16-28(18-26)34(37)39-46/h1-18,29-32,42-43,45-46H,19-22H2,(H2,36,38)(H2,37,39)/t29-,30-,31+,32+/m1/s1
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0.0100 -65.3n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company





J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM177
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(CN=O)c2)C(=O)N(Cc2cccc(CN=O)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H36N4O5/c40-33-31(19-25-9-3-1-4-10-25)38(23-29-15-7-13-27(17-29)21-36-43)35(42)39(24-30-16-8-14-28(18-30)22-37-44)32(34(33)41)20-26-11-5-2-6-12-26/h1-18,31-34,40-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.0100 -65.3n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50379086
PNG
(CHEMBL2012521 | CHEMBL2012522 | LY-377604)
Show SMILES CC(C)(Cc1ccc(Oc2ccc(cn2)C(N)=O)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12 |r|
Show InChI InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1
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0.0120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]Iodocyanopindolol from human adrenergic beta2 receptor expressed in insect sf9 cells by scintillation counting


ACS Med Chem Lett 2: 583-586 (2011)


Article DOI: 10.1021/ml200071k
BindingDB Entry DOI: 10.7270/Q20R9QDP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM160
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H40N8O5/c50-35-33(23-27-9-3-1-4-10-27)48(25-29-13-7-15-31(21-29)37(52)46-39-42-17-18-43-39)41(54)49(34(36(35)51)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(53)47-40-44-19-20-45-40/h1-22,33-36,50-51H,23-26H2,(H2,42,43,46,52)(H2,44,45,47,53)/t33-,34-,35+,36+/m1/s1
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0.0140 -64.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company





J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7084
PNG
(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-4,7-...)
Show SMILES Nc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(N)cc3)N(Cc3cccc(c3)C(=O)Nc3nc4ccccc4[nH]3)C(=O)N2Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C49H46N10O5/c50-35-19-15-29(16-20-35)25-41-43(60)44(61)42(26-30-17-21-36(51)22-18-30)59(28-32-8-6-10-34(24-32)46(63)57-48-54-39-13-3-4-14-40(39)55-48)49(64)58(41)27-31-7-5-9-33(23-31)45(62)56-47-52-37-11-1-2-12-38(37)53-47/h1-24,41-44,60-61H,25-28,50-51H2,(H2,52,53,56,62)(H2,54,55,57,63)/t41-,42-,43+,44+/m1/s1
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0.0160 -64.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM161
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(1...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N6O3/c42-33-31(17-23-7-3-1-4-8-23)40(21-25-11-13-29-27(15-25)19-36-38-29)35(44)41(22-26-12-14-30-28(16-26)20-37-39-30)32(34(33)43)18-24-9-5-2-6-10-24/h1-16,19-20,31-34,42-43H,17-18,21-22H2,(H,36,38)(H,37,39)/t31-,32-,33+,34+/m1/s1
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0.0180 -63.8n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company





J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM178
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES CC(N=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(C)N=O)C2=O)c1
Show InChI InChI=1S/C37H40N4O5/c1-25(38-45)31-17-9-15-29(19-31)23-40-33(21-27-11-5-3-6-12-27)35(42)36(43)34(22-28-13-7-4-8-14-28)41(37(40)44)24-30-16-10-18-32(20-30)26(2)39-46/h3-20,25-26,33-36,42-43H,21-24H2,1-2H3/t25?,26?,33-,34-,35+,36+/m1/s1
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0.0180 -63.8n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50448785
PNG
(CHEMBL3128069)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1sc(nc1C)[C@](C)(O)CO)c1cc(F)ccc1-n1nccn1 |r|
Show InChI InChI=1S/C22H23FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) by Pfizer mobility shift assay


J Med Chem 57: 1170-87 (2014)


Article DOI: 10.1021/jm401805h
BindingDB Entry DOI: 10.7270/Q29C6ZX5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM155
PNG
(CHEMBL11266 | N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1
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0.0200 -63.5n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prolyl endopeptidase


(Sus scrofa)
BDBM50155838
PNG
((S)-1-((S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbo...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory activity against prolyl oligopeptidase of porcine brain homogenate


J Med Chem 47: 5605-7 (2004)


Article DOI: 10.1021/jm049503w
BindingDB Entry DOI: 10.7270/Q25D8R9G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50018830
PNG
(CHEMBL3286830)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N |r|
Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
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<0.0200n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) by off-chip mobility shift assay


J Med Chem 57: 4720-44 (2014)


Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50018836
PNG
(CHEMBL3286826)
Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc(cnc3N)-c12 |r|
Show InChI InChI=1S/C20H21FN6O3/c1-10-13-7-11(21)5-6-12(13)20(28)26(2)9-15-16(18(29-4)25-27(15)3)14-8-23-17(22)19(24-14)30-10/h5-8,10H,9H2,1-4H3,(H2,22,23)/t10-/m1/s1
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<0.0200n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-...


J Med Chem 57: 4720-44 (2014)


Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM164
PNG
((4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis(1H-indazol-5...)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N6O2/c42-34-32(16-13-24-7-3-1-4-8-24)40(22-26-11-14-30-28(17-26)20-36-38-30)35(43)41(33(34)19-25-9-5-2-6-10-25)23-27-12-15-31-29(18-27)21-37-39-31/h1-12,14-15,17-18,20-21,32-34,42H,13,16,19,22-23H2,(H,36,38)(H,37,39)/t32-,33-,34-/m1/s1
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0.0230 -63.2n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company





J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50379086
PNG
(CHEMBL2012521 | CHEMBL2012522 | LY-377604)
Show SMILES CC(C)(Cc1ccc(Oc2ccc(cn2)C(N)=O)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12 |r|
Show InChI InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1
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0.0230n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]Iodocyanopindolol from human adrenergic beta1 receptor expressed in insect sf9 cells by scintillation counting


ACS Med Chem Lett 2: 583-586 (2011)


Article DOI: 10.1021/ml200071k
BindingDB Entry DOI: 10.7270/Q20R9QDP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM155
PNG
(CHEMBL11266 | N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1
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0.0240 -63.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7088
PNG
(SD146 Analog 9)
Show SMILES COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(Cc3cccc(c3)C(=O)Nc3nc4ccccc4[nH]3)C(=O)N2Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C51H48N8O7/c1-65-37-21-17-31(18-22-37)27-43-45(60)46(61)44(28-32-19-23-38(66-2)24-20-32)59(30-34-10-8-12-36(26-34)48(63)57-50-54-41-15-5-6-16-42(41)55-50)51(64)58(43)29-33-9-7-11-35(25-33)47(62)56-49-52-39-13-3-4-14-40(39)53-49/h3-26,43-46,60-61H,27-30H2,1-2H3,(H2,52,53,56,62)(H2,54,55,57,63)/t43-,44-,45+,46+/m1/s1
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0.0260 -62.8n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM182
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C39H38N6O3/c46-37-35(23-27-9-3-1-4-10-27)44(25-29-13-7-15-31(21-29)33-17-19-40-42-33)39(48)45(36(38(37)47)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)34-18-20-41-43-34/h1-22,35-38,46-47H,23-26H2,(H,40,42)(H,41,43)/t35-,36-,37+,38+/m1/s1
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0.0270 -62.8n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)
BDBM50155839
PNG
((S)-1-[(R)-2-(4-Phenyl-butyryl)-cyclopent-2-enecar...)
Show SMILES O=C(CCCc1ccccc1)C1=CCC[C@H]1C(=O)N1CCC[C@H]1C#N |t:12|
Show InChI InChI=1S/C21H24N2O2/c22-15-17-10-6-14-23(17)21(25)19-12-5-11-18(19)20(24)13-4-9-16-7-2-1-3-8-16/h1-3,7-8,11,17,19H,4-6,9-10,12-14H2/t17-,19+/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory activity against prolyl oligopeptidase of porcine brain homogenate


J Med Chem 47: 5605-7 (2004)


Article DOI: 10.1021/jm049503w
BindingDB Entry DOI: 10.7270/Q25D8R9G
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065064
PNG
((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)c1
Show InChI InChI=1S/C34H35N5O3/c35-28-13-7-12-25(17-28)21-38-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)39(34(38)42)22-26-14-15-29-27(16-26)20-36-37-29/h1-17,20,30-33,40-41H,18-19,21-22,35H2,(H,36,37)/t30-,31-,32+,33+/m1/s1
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0.0300n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV -1 Protease


Bioorg Med Chem Lett 9: 3217-20 (1999)


BindingDB Entry DOI: 10.7270/Q2B27TG8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM154
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nccs2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1
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0.0300 -62.5n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM179
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES CCC(N=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(CC)N=O)C2=O)c1
Show InChI InChI=1S/C39H44N4O5/c1-3-33(40-47)31-19-11-17-29(21-31)25-42-35(23-27-13-7-5-8-14-27)37(44)38(45)36(24-28-15-9-6-10-16-28)43(39(42)46)26-30-18-12-20-32(22-30)34(4-2)41-48/h5-22,33-38,44-45H,3-4,23-26H2,1-2H3/t33?,34?,35-,36-,37+,38+/m1/s1
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0.0310 -62.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM180
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES CCCC(N=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(CCC)N=O)C2=O)c1
Show InChI InChI=1S/C41H48N4O5/c1-3-13-35(42-49)33-21-11-19-31(23-33)27-44-37(25-29-15-7-5-8-16-29)39(46)40(47)38(26-30-17-9-6-10-18-30)45(41(44)48)28-32-20-12-22-34(24-32)36(43-50)14-4-2/h5-12,15-24,35-40,46-47H,3-4,13-14,25-28H2,1-2H3/t35?,36?,37-,38-,39+,40+/m1/s1
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0.0310 -62.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50330773
PNG
(((6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a...)
Show SMILES CCCCCCC(C)(C)c1ccc2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1 |r,c:17|
Show InChI InChI=1S/C25H38O2/c1-6-7-8-9-14-24(2,3)19-11-12-20-21-15-18(17-26)10-13-22(21)25(4,5)27-23(20)16-19/h10-12,16,21-22,26H,6-9,13-15,17H2,1-5H3/t21-,22+/m0/s1
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0.0320n/an/an/an/an/an/an/an/a



Clemson University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


Bioorg Med Chem 18: 7809-15 (2010)


Article DOI: 10.1016/j.bmc.2010.09.061
BindingDB Entry DOI: 10.7270/Q2ZK5HP7
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50454329
PNG
(CHEMBL2112647)
Show SMILES [H][C@@]12CC(CO)=CC[C@@]1([H])C(C)(C)Oc1cc(CCCCCC(C)(C)C)ccc21 |c:5|
Show InChI InChI=1S/C25H38O2/c1-24(2,3)14-8-6-7-9-18-10-12-20-21-15-19(17-26)11-13-22(21)25(4,5)27-23(20)16-18/h10-12,16,21-22,26H,6-9,13-15,17H2,1-5H3/t21-,22+/m0/s1
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0.0320n/an/an/an/an/an/an/an/a



Clemson University

Curated by ChEMBL


Assay Description
Ability to bind with Cannabinoid receptor 2 using [H]CP 55,940 as radioligand from cloned human receptor preparation


J Med Chem 39: 3875-7 (1996)


Article DOI: 10.1021/jm960394y
BindingDB Entry DOI: 10.7270/Q2R49PVQ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156455
PNG
((R)-N-(4-(4,5-dihydro-1H-imidazol-2-yl)phenethyl)-...)
Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1[C@H](CC(=O)NCCc2ccc(cc2)C2=NCCN2)C(=O)Nc2ccccc12 |r,t:27|
Show InChI InChI=1S/C27H25Cl2N5O4S/c28-20-10-9-19(15-21(20)29)39(37,38)34-23-4-2-1-3-22(23)33-27(36)24(34)16-25(35)30-12-11-17-5-7-18(8-6-17)26-31-13-14-32-26/h1-10,15,24H,11-14,16H2,(H,30,35)(H,31,32)(H,33,36)/t24-/m1/s1
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0.0340n/an/an/an/an/an/an/an/a



Gedeon Richter Plc.

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


Bioorg Med Chem Lett 22: 3095-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.065
BindingDB Entry DOI: 10.7270/Q21Z45F0
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7086
PNG
(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc(O)cc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1Cc1ccc(O)cc1
Show InChI InChI=1S/C49H44N8O7/c58-35-19-15-29(16-20-35)25-41-43(60)44(61)42(26-30-17-21-36(59)22-18-30)57(28-32-8-6-10-34(24-32)46(63)55-48-52-39-13-3-4-14-40(39)53-48)49(64)56(41)27-31-7-5-9-33(23-31)45(62)54-47-50-37-11-1-2-12-38(37)51-47/h1-24,41-44,58-61H,25-28H2,(H2,50,51,54,62)(H2,52,53,55,63)/t41-,42-,43+,44+/m1/s1
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0.0350 -62.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM175
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)C(F)(F)F)C(=O)N(Cc2cccc(c2)C(=O)C(F)(F)F)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H32F6N2O5/c38-36(39,40)33(48)27-15-7-13-25(17-27)21-44-29(19-23-9-3-1-4-10-23)31(46)32(47)30(20-24-11-5-2-6-12-24)45(35(44)50)22-26-14-8-16-28(18-26)34(49)37(41,42)43/h1-18,29-32,46-47H,19-22H2/t29-,30-,31+,32+/m1/s1
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0.0370 -61.9n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7085
PNG
(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES CN(C)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(cc3)N(C)C)N(Cc3cccc(c3)C(=O)Nc3nc4ccccc4[nH]3)C(=O)N2Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C53H54N10O5/c1-60(2)39-23-19-33(20-24-39)29-45-47(64)48(65)46(30-34-21-25-40(26-22-34)61(3)4)63(32-36-12-10-14-38(28-36)50(67)59-52-56-43-17-7-8-18-44(43)57-52)53(68)62(45)31-35-11-9-13-37(27-35)49(66)58-51-54-41-15-5-6-16-42(41)55-51/h5-28,45-48,64-65H,29-32H2,1-4H3,(H2,54,55,58,66)(H2,56,57,59,67)/t45-,46-,47+,48+/m1/s1
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0.0380 -61.9n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7090
PNG
(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES CC(C)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N1Cc1cccc(c1)C(=O)Nc1nc2ccccc2[nH]1
Show InChI InChI=1S/C46H46N8O5/c1-28(2)22-38-40(55)41(56)39(25-29-12-4-3-5-13-29)54(27-31-15-11-17-33(24-31)43(58)52-45-49-36-20-8-9-21-37(36)50-45)46(59)53(38)26-30-14-10-16-32(23-30)42(57)51-44-47-34-18-6-7-19-35(34)48-44/h3-21,23-24,28,38-41,55-56H,22,25-27H2,1-2H3,(H2,47,48,51,57)(H2,49,50,52,58)/t38-,39-,40+,41+/m1/s1
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0.0380 -61.9n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM156
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-carbamoylphen...)
Show SMILES NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(N)=O)C2=O)c1
Show InChI InChI=1S/C35H36N4O5/c36-33(42)27-15-7-13-25(17-27)21-38-29(19-23-9-3-1-4-10-23)31(40)32(41)30(20-24-11-5-2-6-12-24)39(35(38)44)22-26-14-8-16-28(18-26)34(37)43/h1-18,29-32,40-41H,19-22H2,(H2,36,42)(H2,37,43)/t29-,30-,31+,32+/m1/s1
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0.0390 -61.8n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company





J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50009241
PNG
(1-[1-[1-aminobutyloxycarbonyl-2-methyl-(1S)-propyl...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)CP(O)(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(N)=O
Show InChI InChI=1S/C43H67N6O9P/c1-25(2)33(37(44)50)46-40(53)35(27(5)6)47-38(51)31(22-29-18-14-12-15-19-29)24-59(56,57)32(23-30-20-16-13-17-21-30)45-39(52)34(26(3)4)48-41(54)36(28(7)8)49-42(55)58-43(9,10)11/h12-21,25-28,31-36H,22-24H2,1-11H3,(H2,44,50)(H,45,52)(H,46,53)(H,47,51)(H,48,54)(H,49,55)(H,56,57)/t31?,32-,33-,34-,35-,36-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease


J Med Chem 34: 2305-14 (1991)


BindingDB Entry DOI: 10.7270/Q2862H21
More data for this
Ligand-Target Pair
GRPR


(Homo sapiens (Human))
BDBM50071733
PNG
(CHEMBL413196 | Compound GRP)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(O)=O
Show InChI InChI=1S/C130H203N37O32S2/c1-65(2)47-86(114(183)154-85(129(198)199)39-46-201-18)155-115(184)89(52-77-56-136-63-145-77)149-101(175)62-144-122(191)104(69(9)10)162-109(178)72(14)147-113(182)88(51-76-55-139-81-28-20-19-27-80(76)81)156-116(185)90(53-78-57-137-64-146-78)157-117(186)91(54-97(132)171)150-100(174)61-143-110(179)82(30-23-41-138-130(134)135)152-120(189)95-32-25-43-166(95)127(196)93(50-75-34-36-79(170)37-35-75)159-112(181)84(38-45-200-17)151-111(180)83(29-21-22-40-131)153-124(193)107(74(16)169)164-118(187)87(48-66(3)4)158-123(192)105(70(11)12)163-125(194)106(73(15)168)161-102(176)60-141-98(172)58-140-99(173)59-142-108(177)71(13)148-119(188)94-31-24-42-165(94)126(195)92(49-67(5)6)160-121(190)96-33-26-44-167(96)128(197)103(133)68(7)8/h19-20,27-28,34-37,55-57,63-74,82-96,103-107,139,168-170H,21-26,29-33,38-54,58-62,131,133H2,1-18H3,(H2,132,171)(H,136,145)(H,137,146)(H,140,173)(H,141,172)(H,142,177)(H,143,179)(H,144,191)(H,147,182)(H,148,188)(H,149,175)(H,150,174)(H,151,180)(H,152,189)(H,153,193)(H,154,183)(H,155,184)(H,156,185)(H,157,186)(H,158,192)(H,159,181)(H,160,190)(H,161,176)(H,162,178)(H,163,194)(H,164,187)(H,198,199)(H4,134,135,138)/t71-,72-,73+,74+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,103-,104-,105-,106-,107-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Tyr] bombesin.


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50366620
PNG
(RESINIFERATOXIN)
Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4OC5(Cc6ccccc6)O[C@@]4(C[C@@H](C)[C@]3(O5)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)C(C)=C)ccc1O |r,t:10,35,TLB:23:15:12:24.25.26,THB:16:15:12:24.25.26|
Show InChI InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35+,36?,37-/m1/s1
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0.0426n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system


Bioorg Med Chem 17: 690-8 (2009)


Article DOI: 10.1016/j.bmc.2008.11.085
BindingDB Entry DOI: 10.7270/Q2CJ8FCW
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM159
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H42N6O5/c52-41-37(27-31-13-3-1-4-14-31)50(29-33-17-11-19-35(25-33)43(54)48-39-21-7-9-23-46-39)45(56)51(38(42(41)53)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)44(55)49-40-22-8-10-24-47-40/h1-26,37-38,41-42,52-53H,27-30H2,(H,46,48,54)(H,47,49,55)/t37-,38-,41+,42+/m1/s1
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0.0430 -61.6n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company





J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM168
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hyd...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(O)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C34H34N4O4/c39-28-13-7-12-25(17-28)21-37-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)38(34(37)42)22-26-14-15-29-27(16-26)20-35-36-29/h1-17,20,30-33,39-41H,18-19,21-22H2,(H,35,36)/t30-,31-,32+,33+/m1/s1
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0.0450 -61.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50362366
PNG
(CHEMBL1939755)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C=CNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r,c:12|
Show InChI InChI=1S/C29H36N4O4S/c1-21-8-11-24(12-9-21)38(36,37)33-17-14-30-29(35)27(33)19-28(34)31-26-7-5-6-23-18-22(10-13-25(23)26)20-32-15-3-2-4-16-32/h8-14,17-18,26-27H,2-7,15-16,19-20H2,1H3,(H,30,35)(H,31,34)/t26-,27-/m1/s1
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0.0450n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50362366
PNG
(CHEMBL1939755)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C=CNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r,c:12|
Show InChI InChI=1S/C29H36N4O4S/c1-21-8-11-24(12-9-21)38(36,37)33-17-14-30-29(35)27(33)19-28(34)31-26-7-5-6-23-18-22(10-13-25(23)26)20-32-15-3-2-4-16-32/h8-14,17-18,26-27H,2-7,15-16,19-20H2,1H3,(H,30,35)(H,31,34)/t26-,27-/m1/s1
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0.0450n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7091
PNG
(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES CCCCCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N1Cc1cccc(c1)C(=O)Nc1nc2ccccc2[nH]1
Show InChI InChI=1S/C48H50N8O5/c1-2-3-4-8-25-40-42(57)43(58)41(28-31-15-6-5-7-16-31)56(30-33-18-14-20-35(27-33)45(60)54-47-51-38-23-11-12-24-39(38)52-47)48(61)55(40)29-32-17-13-19-34(26-32)44(59)53-46-49-36-21-9-10-22-37(36)50-46/h5-7,9-24,26-27,40-43,57-58H,2-4,8,25,28-30H2,1H3,(H2,49,50,53,59)(H2,51,52,54,60)/t40-,41-,42+,43+/m1/s1
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0.0460 -61.4n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1021/jm070231h
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16318
PNG
(3-({5-cyano-6-[(2,2-dimethylpropyl)(methyl)amino]-...)
Show SMILES CNc1nc(Nc2cc(ccc2C)C(=O)NOC)c(C#N)c(n1)N(C)CC(C)(C)C
Show InChI InChI=1S/C21H29N7O2/c1-13-8-9-14(19(29)27-30-7)10-16(13)24-17-15(11-22)18(26-20(23-5)25-17)28(6)12-21(2,3)4/h8-10H,12H2,1-7H3,(H,27,29)(H2,23,24,25,26)
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0.0470 -58.4n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...


J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM167
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-(1H...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(c2)C(O)=O)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N4O5/c40-32-30(18-23-8-3-1-4-9-23)38(21-25-12-7-13-27(16-25)34(42)43)35(44)39(22-26-14-15-29-28(17-26)20-36-37-29)31(33(32)41)19-24-10-5-2-6-11-24/h1-17,20,30-33,40-41H,18-19,21-22H2,(H,36,37)(H,42,43)/t30-,31-,32+,33+/m1/s1
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0.0490 -61.2n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM169
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3-(2-...)
Show SMILES OCCc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)c1
Show InChI InChI=1S/C36H38N4O4/c41-17-16-27-12-7-13-28(18-27)23-39-32(20-25-8-3-1-4-9-25)34(42)35(43)33(21-26-10-5-2-6-11-26)40(36(39)44)24-29-14-15-31-30(19-29)22-37-38-31/h1-15,18-19,22,32-35,41-43H,16-17,20-21,23-24H2,(H,37,38)/t32-,33-,34+,35+/m1/s1
PDB
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0.0500 -61.2n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16319
PNG
(3-({2-amino-5-cyano-6-[(2,2-dimethylpropyl)(methyl...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(N)nc(N(C)CC(C)(C)C)c2C#N)c1
Show InChI InChI=1S/C20H27N7O2/c1-12-7-8-13(18(28)26-29-6)9-15(12)23-16-14(10-21)17(25-19(22)24-16)27(5)11-20(2,3)4/h7-9H,11H2,1-6H3,(H,26,28)(H3,22,23,24,25)
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NCI pathway
Reactome pathway
KEGG

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0.0500 -58.2n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...


J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM187
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)-c2nnc[nH]2)C(=O)N(Cc2cccc(c2)-c2nnc[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H36N8O3/c46-33-31(19-25-9-3-1-4-10-25)44(21-27-13-7-15-29(17-27)35-38-23-40-42-35)37(48)45(32(34(33)47)20-26-11-5-2-6-12-26)22-28-14-8-16-30(18-28)36-39-24-41-43-36/h1-18,23-24,31-34,46-47H,19-22H2,(H,38,40,42)(H,39,41,43)/t31-,32-,33+,34+/m1/s1
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0.0520 -61.1n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
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