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Compile Data Set for Download or QSAR

Found 4844 hits with Last Name = 'patel' and Initial = 'm'   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50069201
PNG
((4R,5S,6S,7R)-5,6-Dihydroxy-4,7-bis-(4-hydroxy-ben...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc(O)cc2)N(Cc2cccc(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@@H]1Cc1ccc(O)cc1
Show InChI InChI=1S/C39H38N6O5/c46-31-11-7-25(8-12-31)21-35-37(48)38(49)36(22-26-9-13-32(47)14-10-26)45(24-28-4-2-6-30(20-28)34-16-18-41-43-34)39(50)44(35)23-27-3-1-5-29(19-27)33-15-17-40-42-33/h1-20,35-38,46-49H,21-24H2,(H,40,42)(H,41,43)/t35-,36-,37+,38+/m1/s1
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0.0160n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
HIV protease inhibition.


Bioorg Med Chem Lett 8: 823-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DR2TMP
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50124714
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-4,...)
Show SMILES CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]nc(N)c3c2)C1=O
Show InChI InChI=1S/C31H37N5O3/c1-2-3-16-35-26(18-21-10-6-4-7-11-21)28(37)29(38)27(19-22-12-8-5-9-13-22)36(31(35)39)20-23-14-15-25-24(17-23)30(32)34-33-25/h4-15,17,26-29,37-38H,2-3,16,18-20H2,1H3,(H3,32,33,34)/t26-,27-,28+,29+/m1/s1
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0.0210n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined


Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
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
Human immunodeficiency virus type 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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0.0270n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
HIV protease inhibition.


Bioorg Med Chem Lett 8: 823-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DR2TMP
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50124721
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3,...)
Show SMILES Nc1[nH]nc2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccccc4)C3=O)cc12
Show InChI InChI=1S/C34H35N5O3/c35-33-27-18-26(16-17-28(27)36-37-33)22-39-30(20-24-12-6-2-7-13-24)32(41)31(40)29(19-23-10-4-1-5-11-23)38(34(39)42)21-25-14-8-3-9-15-25/h1-18,29-32,40-41H,19-22H2,(H3,35,36,37)/t29-,30-,31+,32+/m1/s1
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0.0310n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined


Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50124716
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3-...)
Show SMILES CCCCN1[C@H](Cc2ccc(C)cc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(C)cc2)N(Cc2ccc3[nH]nc(N)c3c2)C1=O
Show InChI InChI=1S/C33H41N5O3/c1-4-5-16-37-28(18-23-10-6-21(2)7-11-23)30(39)31(40)29(19-24-12-8-22(3)9-13-24)38(33(37)41)20-25-14-15-27-26(17-25)32(34)36-35-27/h6-15,17,28-31,39-40H,4-5,16,18-20H2,1-3H3,(H3,34,35,36)/t28-,29-,30+,31+/m1/s1
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0.0370n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined


Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
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)
BDBM7031
PNG
((4R,5S,6S,7R)-4,7-bis(2H-1,3-benzodioxol-5-ylmethy...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccc4OCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCOc4c3)N(Cc3cccc(c3)C(C)=O)C2=O)c1
Show InChI InChI=1S/C39H38N2O9/c1-23(42)29-7-3-5-27(13-29)19-40-31(15-25-9-11-33-35(17-25)49-21-47-33)37(44)38(45)32(16-26-10-12-34-36(18-26)50-22-48-34)41(39(40)46)20-28-6-4-8-30(14-28)24(2)43/h3-14,17-18,31-32,37-38,44-45H,15-16,19-22H2,1-2H3/t31-,32-,37+,38+/m1/s1
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0.0430 -61.6n/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-...


J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50124715
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3-...)
Show SMILES CCCCN1[C@H](Cc2cccc(C)c2)[C@H](O)[C@@H](O)[C@@H](Cc2cccc(C)c2)N(Cc2ccc3[nH]nc(N)c3c2)C1=O
Show InChI InChI=1S/C33H41N5O3/c1-4-5-14-37-28(18-23-10-6-8-21(2)15-23)30(39)31(40)29(19-24-11-7-9-22(3)16-24)38(33(37)41)20-25-12-13-27-26(17-25)32(34)36-35-27/h6-13,15-17,28-31,39-40H,4-5,14,18-20H2,1-3H3,(H3,34,35,36)/t28-,29-,30+,31+/m1/s1
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0.0450n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined


Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50124722
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3-...)
Show SMILES Cc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(C)cc3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccccc2)cc1
Show InChI InChI=1S/C36H39N5O3/c1-23-8-12-25(13-9-23)19-31-33(42)34(43)32(20-26-14-10-24(2)11-15-26)41(36(44)40(31)21-27-6-4-3-5-7-27)22-28-16-17-30-29(18-28)35(37)39-38-30/h3-18,31-34,42-43H,19-22H2,1-2H3,(H3,37,38,39)/t31-,32-,33+,34+/m1/s1
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0.0470n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined


Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50082401
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]nc(-c5cc[nH]n5)c4c3)C2=O)c1
Show InChI InChI=1S/C37H37N7O3/c38-28-13-7-12-26(18-28)22-43-32(20-24-8-3-1-4-9-24)35(45)36(46)33(21-25-10-5-2-6-11-25)44(37(43)47)23-27-14-15-30-29(19-27)34(42-41-30)31-16-17-39-40-31/h1-19,32-33,35-36,45-46H,20-23,38H2,(H,39,40)(H,41,42)/t32-,33-,35+,36+/m1/s1
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0.0580n/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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50069204
PNG
((4R,5S,6S,7R)-5,6-Dihydroxy-1,3-bis-[3-(1H-pyrazol...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc(OCc3cccnc3)cc2)N(Cc2cccc(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@@H]1Cc1ccc(OCc2cccnc2)cc1
Show InChI InChI=1S/C51H48N8O5/c60-49-47(27-35-11-15-43(16-12-35)63-33-39-7-3-21-52-29-39)58(31-37-5-1-9-41(25-37)45-19-23-54-56-45)51(62)59(32-38-6-2-10-42(26-38)46-20-24-55-57-46)48(50(49)61)28-36-13-17-44(18-14-36)64-34-40-8-4-22-53-30-40/h1-26,29-30,47-50,60-61H,27-28,31-34H2,(H,54,56)(H,55,57)/t47-,48-,49+,50+/m1/s1
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0.0590n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
HIV protease inhibition.


Bioorg Med Chem Lett 8: 823-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DR2TMP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50069199
PNG
((4R,5S,6S,7R)-5,6-Dihydroxy-4,7-bis-[4-(2-hydroxy-...)
Show SMILES OCCOc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OCCO)cc3)N(Cc3cccc(c3)-c3cc[nH]n3)C(=O)N2Cc2cccc(c2)-c2cc[nH]n2)cc1
Show InChI InChI=1S/C43H46N6O7/c50-19-21-55-35-11-7-29(8-12-35)25-39-41(52)42(53)40(26-30-9-13-36(14-10-30)56-22-20-51)49(28-32-4-2-6-34(24-32)38-16-18-45-47-38)43(54)48(39)27-31-3-1-5-33(23-31)37-15-17-44-46-37/h1-18,23-24,39-42,50-53H,19-22,25-28H2,(H,44,46)(H,45,47)/t39-,40-,41+,42+/m1/s1
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0.0590n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
HIV protease inhibition.


Bioorg Med Chem Lett 8: 823-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DR2TMP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50069197
PNG
((4R,5S,6S,7R)-4,7-Bis-[4-(2-dimethylamino-ethoxy)-...)
Show SMILES CN(C)CCOc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OCCN(C)C)cc3)N(Cc3cccc(c3)-c3cc[nH]n3)C(=O)N2Cc2cccc(c2)-c2cc[nH]n2)cc1
Show InChI InChI=1S/C47H56N8O5/c1-52(2)23-25-59-39-15-11-33(12-16-39)29-43-45(56)46(57)44(30-34-13-17-40(18-14-34)60-26-24-53(3)4)55(32-36-8-6-10-38(28-36)42-20-22-49-51-42)47(58)54(43)31-35-7-5-9-37(27-35)41-19-21-48-50-41/h5-22,27-28,43-46,56-57H,23-26,29-32H2,1-4H3,(H,48,50)(H,49,51)/t43-,44-,45+,46+/m1/s1
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0.0610n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
HIV protease inhibition.


Bioorg Med Chem Lett 8: 823-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DR2TMP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50124718
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3-...)
Show SMILES Cc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(C)c3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccccc2)c1
Show InChI InChI=1S/C36H39N5O3/c1-23-8-6-12-26(16-23)19-31-33(42)34(43)32(20-27-13-7-9-24(2)17-27)41(36(44)40(31)21-25-10-4-3-5-11-25)22-28-14-15-30-29(18-28)35(37)39-38-30/h3-18,31-34,42-43H,19-22H2,1-2H3,(H3,37,38,39)/t31-,32-,33+,34+/m1/s1
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0.0620n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined


Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7089
PNG
(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES CC[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/C44H42N8O5/c1-2-36-38(53)39(54)37(24-27-12-4-3-5-13-27)52(26-29-15-11-17-31(23-29)41(56)50-43-47-34-20-8-9-21-35(34)48-43)44(57)51(36)25-28-14-10-16-30(22-28)40(55)49-42-45-32-18-6-7-19-33(32)46-42/h3-23,36-39,53-54H,2,24-26H2,1H3,(H2,45,46,49,55)(H2,47,48,50,56)/t36-,37-,38+,39+/m1/s1
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0.0690 -60.3n/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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50069196
PNG
((4R,5S,6S,7R)-5,6-Dihydroxy-1,3-bis-[3-(1H-pyrazol...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc(OCc3ccncc3)cc2)N(Cc2cccc(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@@H]1Cc1ccc(OCc2ccncc2)cc1
Show InChI InChI=1S/C51H48N8O5/c60-49-47(29-35-7-11-43(12-8-35)63-33-37-15-21-52-22-16-37)58(31-39-3-1-5-41(27-39)45-19-25-54-56-45)51(62)59(32-40-4-2-6-42(28-40)46-20-26-55-57-46)48(50(49)61)30-36-9-13-44(14-10-36)64-34-38-17-23-53-24-18-38/h1-28,47-50,60-61H,29-34H2,(H,54,56)(H,55,57)/t47-,48-,49+,50+/m1/s1
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0.0710n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
HIV protease inhibition.


Bioorg Med Chem Lett 8: 823-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DR2TMP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50124723
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3-...)
Show SMILES CCc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(CC)cc3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccccc2)cc1
Show InChI InChI=1S/C38H43N5O3/c1-3-25-10-14-27(15-11-25)21-33-35(44)36(45)34(22-28-16-12-26(4-2)13-17-28)43(38(46)42(33)23-29-8-6-5-7-9-29)24-30-18-19-32-31(20-30)37(39)41-40-32/h5-20,33-36,44-45H,3-4,21-24H2,1-2H3,(H3,39,40,41)/t33-,34-,35+,36+/m1/s1
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0.0720n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined


Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50069203
PNG
((4R,5S,6S,7R)-5,6-Dihydroxy-4,7-bis-(4-methoxy-ben...)
Show SMILES COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(Cc3cccc(c3)-c3cc[nH]n3)C(=O)N2Cc2cccc(c2)-c2cc[nH]n2)cc1
Show InChI InChI=1S/C41H42N6O5/c1-51-33-13-9-27(10-14-33)23-37-39(48)40(49)38(24-28-11-15-34(52-2)16-12-28)47(26-30-6-4-8-32(22-30)36-18-20-43-45-36)41(50)46(37)25-29-5-3-7-31(21-29)35-17-19-42-44-35/h3-22,37-40,48-49H,23-26H2,1-2H3,(H,42,44)(H,43,45)/t37-,38-,39+,40+/m1/s1
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0.0780n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
HIV protease inhibition.


Bioorg Med Chem Lett 8: 823-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DR2TMP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7034
PNG
((4R,5S,6S,7R)-1,3-bis[(3-acetylphenyl)methyl]-5,6-...)
Show SMILES CN1CCOc2ccc(C[C@@H]3[C@H](O)[C@@H](O)[C@@H](Cc4ccc5OCCN(C)c5c4)N(Cc4cccc(c4)C(C)=O)C(=O)N3Cc3cccc(c3)C(C)=O)cc12
Show InChI InChI=1S/C43H48N4O7/c1-27(48)33-9-5-7-31(19-33)25-46-37(23-29-11-13-39-35(21-29)44(3)15-17-53-39)41(50)42(51)38(24-30-12-14-40-36(22-30)45(4)16-18-54-40)47(43(46)52)26-32-8-6-10-34(20-32)28(2)49/h5-14,19-22,37-38,41-42,50-51H,15-18,23-26H2,1-4H3/t37-,38-,41+,42+/m1/s1
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0.0800 -59.9n/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-...


J Med Chem 39: 2156-69 (1996)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q257197T
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50082400
PNG
((4R,5S,6S,7R)-1-(3-Amino-benzyl)-3-[3-(3-amino-phe...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5cccc(N)c5)c4c3)C2=O)c1
Show InChI InChI=1S/C40H40N6O3/c41-31-15-7-13-28(19-31)24-45-35(21-26-9-3-1-4-10-26)38(47)39(48)36(22-27-11-5-2-6-12-27)46(40(45)49)25-29-17-18-34-33(20-29)37(44-43-34)30-14-8-16-32(42)23-30/h1-20,23,35-36,38-39,47-48H,21-22,24-25,41-42H2,(H,43,44)/t35-,36-,38+,39+/m1/s1
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0.0900n/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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50124717
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3-...)
Show SMILES CCCCN1[C@H](Cc2ccc(CC)cc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(CC)cc2)N(Cc2ccc3[nH]nc(N)c3c2)C1=O
Show InChI InChI=1S/C35H45N5O3/c1-4-7-18-39-30(20-25-12-8-23(5-2)9-13-25)32(41)33(42)31(21-26-14-10-24(6-3)11-15-26)40(35(39)43)22-27-16-17-29-28(19-27)34(36)38-37-29/h8-17,19,30-33,41-42H,4-7,18,20-22H2,1-3H3,(H3,36,37,38)/t30-,31-,32+,33+/m1/s1
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0.0940n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined


Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7075
PNG
((4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis({[4-(hydroxyme...)
Show SMILES COc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(OC)c3)N(Cc3ccc(CO)cc3)C(=O)N2Cc2ccc(CO)cc2)c1
Show InChI InChI=1S/C37H42N2O7/c1-45-31-7-3-5-29(17-31)19-33-35(42)36(43)34(20-30-6-4-8-32(18-30)46-2)39(22-26-11-15-28(24-41)16-12-26)37(44)38(33)21-25-9-13-27(23-40)14-10-25/h3-18,33-36,40-43H,19-24H2,1-2H3/t33-,34-,35+,36+/m1/s1
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0.110 -59.1n/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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50069206
PNG
((4R,5S,6S,7R)-5,6-Dihydroxy-4,7-bis-[4-(2-morpholi...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc(OCCN3CCOCC3)cc2)N(Cc2cccc(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@@H]1Cc1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C51H60N8O7/c60-49-47(33-37-7-11-43(12-8-37)65-29-23-56-19-25-63-26-20-56)58(35-39-3-1-5-41(31-39)45-15-17-52-54-45)51(62)59(36-40-4-2-6-42(32-40)46-16-18-53-55-46)48(50(49)61)34-38-9-13-44(14-10-38)66-30-24-57-21-27-64-28-22-57/h1-18,31-32,47-50,60-61H,19-30,33-36H2,(H,52,54)(H,53,55)/t47-,48-,49+,50+/m1/s1
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0.130n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
HIV protease inhibition.


Bioorg Med Chem Lett 8: 823-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DR2TMP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50082397
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]nc(-c5ccsc5)c4c3)C2=O)c1
Show InChI InChI=1S/C38H37N5O3S/c39-30-13-7-12-27(18-30)22-42-33(20-25-8-3-1-4-9-25)36(44)37(45)34(21-26-10-5-2-6-11-26)43(38(42)46)23-28-14-15-32-31(19-28)35(41-40-32)29-16-17-47-24-29/h1-19,24,33-34,36-37,44-45H,20-23,39H2,(H,40,41)/t33-,34-,36+,37+/m1/s1
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0.130n/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
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM139889
PNG
(US8895592, 19)
Show SMILES CC(C)Cn1cc(s\c1=N/C(=O)c1cc(ccc1OCCO)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C21H27F3N2O3S/c1-13(2)11-26-12-17(20(3,4)5)30-19(26)25-18(28)15-10-14(21(22,23)24)6-7-16(15)29-9-8-27/h6-7,10,12-13,27H,8-9,11H2,1-5H3/b25-19-
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0.150n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for bin...


US Patent US8895592 (2014)


BindingDB Entry DOI: 10.7270/Q2CV4GDB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50082403
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]nc(-c5cccs5)c4c3)C2=O)c1
Show InChI InChI=1S/C38H37N5O3S/c39-29-14-7-13-27(19-29)23-42-32(21-25-9-3-1-4-10-25)36(44)37(45)33(22-26-11-5-2-6-12-26)43(38(42)46)24-28-16-17-31-30(20-28)35(41-40-31)34-15-8-18-47-34/h1-20,32-33,36-37,44-45H,21-24,39H2,(H,40,41)/t32-,33-,36+,37+/m1/s1
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0.180n/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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50124719
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3-...)
Show SMILES CCCCN1[C@H](Cc2cc(C)cc(C)c2)[C@H](O)[C@@H](O)[C@@H](Cc2cc(C)cc(C)c2)N(Cc2ccc3[nH]nc(N)c3c2)C1=O
Show InChI InChI=1S/C35H45N5O3/c1-6-7-10-39-30(18-26-13-21(2)11-22(3)14-26)32(41)33(42)31(19-27-15-23(4)12-24(5)16-27)40(35(39)43)20-25-8-9-29-28(17-25)34(36)38-37-29/h8-9,11-17,30-33,41-42H,6-7,10,18-20H2,1-5H3,(H3,36,37,38)/t30-,31-,32+,33+/m1/s1
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0.190n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined


Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235055
PNG
(CHEMBL4095355)
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0.200n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50124720
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3-...)
Show SMILES Cc1cc(C)cc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cc(C)cc(C)c3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccccc2)c1
Show InChI InChI=1S/C38H43N5O3/c1-23-12-24(2)15-29(14-23)19-33-35(44)36(45)34(20-30-16-25(3)13-26(4)17-30)43(38(46)42(33)21-27-8-6-5-7-9-27)22-28-10-11-32-31(18-28)37(39)41-40-32/h5-18,33-36,44-45H,19-22H2,1-4H3,(H3,39,40,41)/t33-,34-,35+,36+/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined


Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50082396
PNG
((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...)
Show SMILES COc1cccc(c1)-c1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(N)c4)C3=O)cc12
Show InChI InChI=1S/C41H41N5O4/c1-50-33-17-9-15-31(24-33)38-34-21-30(18-19-35(34)43-44-38)26-46-37(23-28-12-6-3-7-13-28)40(48)39(47)36(22-27-10-4-2-5-11-27)45(41(46)49)25-29-14-8-16-32(42)20-29/h2-21,24,36-37,39-40,47-48H,22-23,25-26,42H2,1H3,(H,43,44)/t36-,37-,39+,40+/m1/s1
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0.240n/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)
BDBM7078
PNG
((4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis({[4-(hydroxyme...)
Show SMILES COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(Cc3ccc(CO)cc3)C(=O)N2Cc2ccc(CO)cc2)cc1
Show InChI InChI=1S/C37H42N2O7/c1-45-31-15-11-25(12-16-31)19-33-35(42)36(43)34(20-26-13-17-32(46-2)18-14-26)39(22-28-5-9-30(24-41)10-6-28)37(44)38(33)21-27-3-7-29(23-40)8-4-27/h3-18,33-36,40-43H,19-24H2,1-2H3/t33-,34-,35+,36+/m1/s1
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0.240 -57.1n/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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50082398
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]nc(-c5ccc(cc5)C(F)(F)F)c4c3)C2=O)c1
Show InChI InChI=1S/C41H38F3N5O3/c42-41(43,44)31-17-15-30(16-18-31)37-33-21-29(14-19-34(33)46-47-37)25-49-36(23-27-10-5-2-6-11-27)39(51)38(50)35(22-26-8-3-1-4-9-26)48(40(49)52)24-28-12-7-13-32(45)20-28/h1-21,35-36,38-39,50-51H,22-25,45H2,(H,46,47)/t35-,36-,38+,39+/m1/s1
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0.25n/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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235053
PNG
(CHEMBL4064207)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(C)(O)CC3)nc12 |(8.17,-13.78,;9.51,-14.53,;9.54,-16.06,;8.22,-16.86,;8.24,-18.4,;9.59,-19.15,;9.61,-20.69,;10.95,-21.44,;10.98,-22.98,;9.66,-23.77,;8.31,-23.02,;8.29,-21.48,;10.91,-18.36,;12.39,-18.81,;13.27,-17.55,;14.81,-17.53,;15.6,-18.85,;14.85,-20.2,;17.13,-19.03,;16.68,-20.51,;17.04,-17.5,;18.33,-16.65,;19.7,-17.35,;19.69,-15.82,;20.99,-16.5,;19.79,-18.88,;18.51,-19.72,;12.34,-16.32,;10.89,-16.81,)|
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0.25n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50082402
PNG
((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(N)c4)C3=O)cc12
Show InChI InChI=1S/C41H41N5O4/c1-50-33-18-16-31(17-19-33)38-34-22-30(15-20-35(34)43-44-38)26-46-37(24-28-11-6-3-7-12-28)40(48)39(47)36(23-27-9-4-2-5-10-27)45(41(46)49)25-29-13-8-14-32(42)21-29/h2-22,36-37,39-40,47-48H,23-26,42H2,1H3,(H,43,44)/t36-,37-,39+,40+/m1/s1
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0.260n/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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM151
PNG
((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-d...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
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0.280n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
HIV protease inhibition.


Bioorg Med Chem Lett 8: 823-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DR2TMP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM150
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.290n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
HIV protease inhibition.


Bioorg Med Chem Lett 8: 823-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DR2TMP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7083
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](C2CCCCC2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1C1CCCCC1
Show InChI InChI=1S/C47H52N8O5/c56-41-39(31-15-3-1-4-16-31)54(27-29-13-11-19-33(25-29)43(58)52-45-48-35-21-7-8-22-36(35)49-45)47(60)55(40(42(41)57)32-17-5-2-6-18-32)28-30-14-12-20-34(26-30)44(59)53-46-50-37-23-9-10-24-38(37)51-46/h7-14,19-26,31-32,39-42,56-57H,1-6,15-18,27-28H2,(H2,48,49,52,58)(H2,50,51,53,59)/t39-,40-,41+,42+/m1/s1
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0.290 -56.6n/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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50082399
PNG
((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-3-[3...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5ccc(F)cc5)c4c3)C2=O)c1
Show InChI InChI=1S/C40H38FN5O3/c41-31-17-15-30(16-18-31)37-33-21-29(14-19-34(33)43-44-37)25-46-36(23-27-10-5-2-6-11-27)39(48)38(47)35(22-26-8-3-1-4-9-26)45(40(46)49)24-28-12-7-13-32(42)20-28/h1-21,35-36,38-39,47-48H,22-25,42H2,(H,43,44)/t35-,36-,38+,39+/m1/s1
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0.300n/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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50011294
PNG
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12
Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
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0.300n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7081
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](CC(C)C)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N1Cc1cccc(c1)C(=O)Nc1nc2ccccc2[nH]1
Show InChI InChI=1S/C43H48N8O5/c1-25(2)19-35-37(52)38(53)36(20-26(3)4)51(24-28-12-10-14-30(22-28)40(55)49-42-46-33-17-7-8-18-34(33)47-42)43(56)50(35)23-27-11-9-13-29(21-27)39(54)48-41-44-31-15-5-6-16-32(31)45-41/h5-18,21-22,25-26,35-38,52-53H,19-20,23-24H2,1-4H3,(H2,44,45,48,54)(H2,46,47,49,55)/t35-,36-,37+,38+/m1/s1
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0.300 -56.5n/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
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM135877
PNG
(US8859596, 164)
Show SMILES CC(C)(C)NOc1ccc(cc1C(=O)\N=c1/sc(nn1CCCC(F)(F)F)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C22H28F6N4O2S/c1-19(2,3)17-30-32(11-7-10-21(23,24)25)18(35-17)29-16(33)14-12-13(22(26,27)28)8-9-15(14)34-31-20(4,5)6/h8-9,12,31H,7,10-11H2,1-6H3/b29-18-
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
0.300n/an/an/an/an/an/a7.4n/a



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM133287
PNG
(US8846730, 40)
Show SMILES CC(C)(C)OC(=O)NNc1ccc(cc1C(=O)\N=c1\sc(cn1C[C@H]1CCCO1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C25H33F3N4O4S/c1-23(2,3)19-14-32(13-16-8-7-11-35-16)21(37-19)29-20(33)17-12-15(25(26,27)28)9-10-18(17)30-31-22(34)36-24(4,5)6/h9-10,12,14,16,30H,7-8,11,13H2,1-6H3,(H,31,34)/b29-21+/t16-/m1/s1
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UniProtKB/SwissProt

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UniChem
US Patent
0.300 -55.3n/an/an/an/an/a7.430



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogeniz...


US Patent US8846730 (2014)


BindingDB Entry DOI: 10.7270/Q2028Q6Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM133307
PNG
(US8846730, 72)
Show SMILES CC(C)(C)C(=O)COc1ccc(cc1C(=O)\N=c1/sc(cn1C[C@H]1CCCO1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C26H33F3N2O4S/c1-24(2,3)20(32)15-35-19-10-9-16(26(27,28)29)12-18(19)22(33)30-23-31(13-17-8-7-11-34-17)14-21(36-23)25(4,5)6/h9-10,12,14,17H,7-8,11,13,15H2,1-6H3/b30-23-/t17-/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.300 -55.3n/an/an/an/an/a7.430



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogeniz...


US Patent US8846730 (2014)


BindingDB Entry DOI: 10.7270/Q2028Q6Q
More data for this
Ligand-Target Pair
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