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Compile Data Set for Download or QSAR

Found 465 hits with Last Name = 'karlén' and Initial = 'a'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121507
PNG
(2-{[2,5-Bis-benzyloxy-3,4-dihydroxy-5-(2-hydroxy-i...)
Show SMILES CC(C)C(N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC1[C@@H](O)Cc2ccccc12)C(O)=O
Show InChI InChI=1S/C35H42N2O9/c1-21(2)28(35(43)44)37(3)34(42)32(46-20-23-14-8-5-9-15-23)30(40)29(39)31(45-19-22-12-6-4-7-13-22)33(41)36-27-25-17-11-10-16-24(25)18-26(27)38/h4-17,21,26-32,38-40H,18-20H2,1-3H3,(H,36,41)(H,43,44)/t26-,27?,28?,29+,30+,31+,32+/m0/s1
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0.0540n/an/a 4.42n/an/a 5.97E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50370575
PNG
(CHEMBL1791308)
Show SMILES CC[C@@H](C)[C@H](N1Cc2cccc(NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)c2N[C@@H](Cc2ccc(O)cc2)C1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |wU:68.73,15.15,55.57,41.42,30.30,2.2,wD:4.4,19.26,72.76,(20.86,-11.16,;20.86,-9.62,;19.5,-8.85,;18.13,-9.62,;19.5,-7.31,;18.13,-6.53,;17.29,-7.83,;15.7,-8,;15.29,-9.47,;13.78,-9.86,;12.67,-8.77,;13.1,-7.3,;11.74,-6.61,;10.41,-7.27,;10.41,-8.62,;9.06,-6.59,;7.72,-7.27,;6.37,-6.59,;6.4,-5.24,;5.03,-7.24,;5.03,-8.61,;6.22,-9.28,;6.2,-10.63,;7.41,-11.31,;7.4,-12.65,;6.2,-13.32,;8.58,-13.35,;3.69,-6.58,;2.35,-7.24,;2.35,-8.58,;.99,-6.58,;-.35,-7.21,;1.02,-5.24,;-.33,-4.54,;-1.69,-5.21,;-.32,-3.2,;9.07,-5.22,;10.45,-4.54,;7.71,-4.51,;14.61,-6.9,;14.8,-5.36,;16.14,-4.57,;15.99,-3.04,;16.77,-1.69,;15.97,-.38,;16.74,.97,;18.32,.97,;19.09,2.32,;19.13,-.34,;18.35,-1.69,;17.63,-5.09,;18.76,-3.99,;20.86,-6.53,;20.86,-5,;22.25,-7.3,;23.67,-6.69,;23.73,-5.14,;24.52,-3.79,;26.07,-3.63,;26.4,-2.11,;25.03,-1.35,;23.84,-2.38,;25,-7.41,;24.92,-8.77,;26.39,-6.67,;25.88,-5.19,;27.18,-4.28,;28.45,-5.19,;27.97,-6.67,;29.35,-7.43,;29.34,-8.98,;30.71,-6.67,;32.02,-7.41,;31.94,-8.77,;33.27,-9.48,;34.67,-8.88,;35.98,-9.63,;35.9,-10.95,;34.48,-11.61,;33.19,-10.87,;33.44,-6.8,;34.77,-7.53,;33.52,-5.43,)|
Show InChI InChI=1S/C57H76N14O12/c1-5-32(4)48(53(79)67-42(26-36-28-61-30-63-36)54(80)70-23-11-17-44(70)51(77)68-43(56(82)83)25-33-12-7-6-8-13-33)71-29-35-14-9-15-39(47(35)64-41(55(71)81)24-34-18-20-37(72)21-19-34)65-52(78)46(31(2)3)69-50(76)40(16-10-22-62-57(59)60)66-49(75)38(58)27-45(73)74/h6-9,12-15,18-21,28,30-32,38,40-44,46,48,64,72H,5,10-11,16-17,22-27,29,58H2,1-4H3,(H,61,63)(H,65,78)(H,66,75)(H,67,79)(H,68,77)(H,69,76)(H,73,74)(H,82,83)(H4,59,60,62)/t32-,38+,40+,41+,42+,43+,44+,46+,48+/m1/s1
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0.0800n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from angiotensin II receptor type 2 in pig uterus myometrium


J Med Chem 48: 4009-24 (2005)


Article DOI: 10.1021/jm0491492
BindingDB Entry DOI: 10.7270/Q2BR8SZD
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM854
PNG
(C2-Symmetric inhibitor 12 | CHEMBL127045 | N1,N6-B...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(\C=C\C(=O)OC)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(\C=C\C(=O)OC)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C40H54N4O12/c1-23(2)31(37(49)41-5)43-39(51)35(55-21-27-13-9-25(10-14-27)17-19-29(45)53-7)33(47)34(48)36(40(52)44-32(24(3)4)38(50)42-6)56-22-28-15-11-26(12-16-28)18-20-30(46)54-8/h9-20,23-24,31-36,47-48H,21-22H2,1-8H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)/b19-17+,20-18+/t31-,32-,33+,34+,35+,36+/m0/s1
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0.0900n/an/a 1.95n/an/a 2.04E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121505
PNG
(2,5-Bis-benzyloxy-3,4-dihydroxy-hexanedioic acid b...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H38N2O7/c39-29-20-27-18-10-11-19-28(27)30(29)38-36(43)34(45-23-26-16-8-3-9-17-26)32(41)31(40)33(44-22-25-14-6-2-7-15-25)35(42)37-21-24-12-4-1-5-13-24/h1-19,29-34,39-41H,20-23H2,(H,37,42)(H,38,43)/t29-,30?,31-,32-,33-,34-/m1/s1
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0.100n/an/a 70n/an/a 1.01E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50370684
PNG
(CHEMBL1791349)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C49H71N13O10/c1-6-29(4)41(46(69)58-36(24-32-25-53-27-55-32)47(70)62-21-11-15-38(62)44(67)59-37(48(71)72)23-30-12-8-7-9-13-30)61-43(66)35(22-31-16-18-33(63)19-17-31)57-45(68)40(28(2)3)60-42(65)34(56-39(64)26-52-5)14-10-20-54-49(50)51/h7-9,12-13,16-19,25,27-29,34-38,40-41,52,63H,6,10-11,14-15,20-24,26H2,1-5H3,(H,53,55)(H,56,64)(H,57,68)(H,58,69)(H,59,67)(H,60,65)(H,61,66)(H,71,72)(H4,50,51,54)/t29-,34+,35+,36+,37+,38+,40+,41+/m1/s1
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0.160n/an/an/an/an/an/a7.4n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity for angiotensin II receptor, type 1 in rat liver membrane using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 2 hr at ...


J Med Chem 48: 6620-31 (2005)


Article DOI: 10.1021/jm050280z
BindingDB Entry DOI: 10.7270/Q2HX1DG6
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50370684
PNG
(CHEMBL1791349)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C49H71N13O10/c1-6-29(4)41(46(69)58-36(24-32-25-53-27-55-32)47(70)62-21-11-15-38(62)44(67)59-37(48(71)72)23-30-12-8-7-9-13-30)61-43(66)35(22-31-16-18-33(63)19-17-31)57-45(68)40(28(2)3)60-42(65)34(56-39(64)26-52-5)14-10-20-54-49(50)51/h7-9,12-13,16-19,25,27-29,34-38,40-41,52,63H,6,10-11,14-15,20-24,26H2,1-5H3,(H,53,55)(H,56,64)(H,57,68)(H,58,69)(H,59,67)(H,60,65)(H,61,66)(H,71,72)(H4,50,51,54)/t29-,34+,35+,36+,37+,38+,40+,41+/m1/s1
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0.180n/an/an/an/an/an/a7.4n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity for angiotensin II receptor, type 2 in pig uterus myometrium using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 1.5 h...


J Med Chem 48: 6620-31 (2005)


Article DOI: 10.1021/jm050280z
BindingDB Entry DOI: 10.7270/Q2HX1DG6
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50015662
PNG
(3-Amino-N-{1-[5-[2-[2-(1-carboxy-2-phenyl-ethylcar...)
Show SMILES N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CCSSCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C47H63N13O12S2/c48-30(23-38(62)63)39(64)54-31(8-4-16-52-47(49)50)40(65)55-32-14-18-73-74-19-15-33(56-43(68)34(57-41(32)66)20-27-10-12-29(61)13-11-27)42(67)58-35(22-28-24-51-25-53-28)45(70)60-17-5-9-37(60)44(69)59-36(46(71)72)21-26-6-2-1-3-7-26/h1-3,6-7,10-13,24-25,30-37,61H,4-5,8-9,14-23,48H2,(H,51,53)(H,54,64)(H,55,65)(H,56,68)(H,57,66)(H,58,67)(H,59,69)(H,62,63)(H,71,72)(H4,49,50,52)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
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0.230n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
In vitro binding affinity at rat liver Angiotensin II receptor, type 1 was determined based on displacement of [125I]-Ang II


J Med Chem 45: 1767-77 (2002)


BindingDB Entry DOI: 10.7270/Q2QV3N7W
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.230n/an/a 0.315n/an/a 8.17E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121499
PNG
(5,6-Dihydroxy-1,3-bis-(4-hydroxymethyl-benzyl)-4,7...)
Show SMILES OCc1ccc(CN2C(COc3ccccc3)[C@H](O)[C@@H](O)C(COc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O7/c38-21-27-15-11-25(12-16-27)19-36-31(23-43-29-7-3-1-4-8-29)33(40)34(41)32(24-44-30-9-5-2-6-10-30)37(35(36)42)20-26-13-17-28(22-39)18-14-26/h1-18,31-34,38-41H,19-24H2/t31?,32?,33-,34-/m0/s1
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0.230n/an/a 7n/an/a 7.06E+9n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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0.230n/an/a 1.13n/an/a 4.43E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
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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0.270n/an/a 3.83n/an/a 2.52E+10n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM845
PNG
((2R,3R,4R,5R)-2,5-bis[(4-bromophenyl)methoxy]-3,4-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(Br)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(Br)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C32H44Br2N4O8/c1-17(2)23(29(41)35-5)37-31(43)27(45-15-19-7-11-21(33)12-8-19)25(39)26(40)28(46-16-20-9-13-22(34)14-10-20)32(44)38-24(18(3)4)30(42)36-6/h7-14,17-18,23-28,39-40H,15-16H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t23-,24-,25+,26+,27+,28+/m0/s1
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0.300n/an/a 21n/an/a 8.89E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM855
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis({[4-(2-hydroxy...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)C1CCCC(=O)C1=O)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)C1CCCC(=O)C1=O)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C44H58N4O12/c1-23(2)33(41(55)45-5)47-43(57)39(59-21-25-13-17-27(18-14-25)29-9-7-11-31(49)35(29)51)37(53)38(54)40(44(58)48-34(24(3)4)42(56)46-6)60-22-26-15-19-28(20-16-26)30-10-8-12-32(50)36(30)52/h13-20,23-24,29-30,33-34,37-40,53-54H,7-12,21-22H2,1-6H3,(H,45,55)(H,46,56)(H,47,57)(H,48,58)/t29?,30?,33-,34-,37+,38+,39+,40+/m0/s1
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0.300n/an/a 18n/an/a 2.93E+4n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50142916
PNG
((1S,4R,6S,14S,18R)-14-Cyclopentyloxycarbonylamino-...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(O)=O)NC(=O)OC3CCCC3)cc(nc2c1)-c1csc(NC(C)C)n1 |r,c:22|
Show InChI InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HCV 1a NS3 protease


Bioorg Med Chem 15: 1448-74 (2007)


Article DOI: 10.1016/j.bmc.2006.11.003
BindingDB Entry DOI: 10.7270/Q22B8ZVH
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50370575
PNG
(CHEMBL1791308)
Show SMILES CC[C@@H](C)[C@H](N1Cc2cccc(NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)c2N[C@@H](Cc2ccc(O)cc2)C1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |wU:68.73,15.15,55.57,41.42,30.30,2.2,wD:4.4,19.26,72.76,(20.86,-11.16,;20.86,-9.62,;19.5,-8.85,;18.13,-9.62,;19.5,-7.31,;18.13,-6.53,;17.29,-7.83,;15.7,-8,;15.29,-9.47,;13.78,-9.86,;12.67,-8.77,;13.1,-7.3,;11.74,-6.61,;10.41,-7.27,;10.41,-8.62,;9.06,-6.59,;7.72,-7.27,;6.37,-6.59,;6.4,-5.24,;5.03,-7.24,;5.03,-8.61,;6.22,-9.28,;6.2,-10.63,;7.41,-11.31,;7.4,-12.65,;6.2,-13.32,;8.58,-13.35,;3.69,-6.58,;2.35,-7.24,;2.35,-8.58,;.99,-6.58,;-.35,-7.21,;1.02,-5.24,;-.33,-4.54,;-1.69,-5.21,;-.32,-3.2,;9.07,-5.22,;10.45,-4.54,;7.71,-4.51,;14.61,-6.9,;14.8,-5.36,;16.14,-4.57,;15.99,-3.04,;16.77,-1.69,;15.97,-.38,;16.74,.97,;18.32,.97,;19.09,2.32,;19.13,-.34,;18.35,-1.69,;17.63,-5.09,;18.76,-3.99,;20.86,-6.53,;20.86,-5,;22.25,-7.3,;23.67,-6.69,;23.73,-5.14,;24.52,-3.79,;26.07,-3.63,;26.4,-2.11,;25.03,-1.35,;23.84,-2.38,;25,-7.41,;24.92,-8.77,;26.39,-6.67,;25.88,-5.19,;27.18,-4.28,;28.45,-5.19,;27.97,-6.67,;29.35,-7.43,;29.34,-8.98,;30.71,-6.67,;32.02,-7.41,;31.94,-8.77,;33.27,-9.48,;34.67,-8.88,;35.98,-9.63,;35.9,-10.95,;34.48,-11.61,;33.19,-10.87,;33.44,-6.8,;34.77,-7.53,;33.52,-5.43,)|
Show InChI InChI=1S/C57H76N14O12/c1-5-32(4)48(53(79)67-42(26-36-28-61-30-63-36)54(80)70-23-11-17-44(70)51(77)68-43(56(82)83)25-33-12-7-6-8-13-33)71-29-35-14-9-15-39(47(35)64-41(55(71)81)24-34-18-20-37(72)21-19-34)65-52(78)46(31(2)3)69-50(76)40(16-10-22-62-57(59)60)66-49(75)38(58)27-45(73)74/h6-9,12-15,18-21,28,30-32,38,40-44,46,48,64,72H,5,10-11,16-17,22-27,29,58H2,1-4H3,(H,61,63)(H,65,78)(H,66,75)(H,67,79)(H,68,77)(H,69,76)(H,73,74)(H,82,83)(H4,59,60,62)/t32-,38+,40+,41+,42+,43+,44+,46+,48+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from angiotensin II receptor type 2 in pig uterus myometrium


J Med Chem 48: 4009-24 (2005)


Article DOI: 10.1021/jm0491492
BindingDB Entry DOI: 10.7270/Q2BR8SZD
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.310n/an/a 1.07n/an/a 1.53E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM348
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C32H46N4O8/c1-19(2)23(29(39)33-5)35-31(41)27(43-17-21-13-9-7-10-14-21)25(37)26(38)28(44-18-22-15-11-8-12-16-22)32(42)36-24(20(3)4)30(40)34-6/h7-16,19-20,23-28,37-38H,17-18H2,1-6H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/t23-,24-,25+,26+,27+,28+/m0/s1
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0.400n/an/a 11n/an/a 3.55E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50156173
PNG
((1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
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0.400n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor


J Med Chem 47: 5995-6008 (2004)


Article DOI: 10.1021/jm049715t
BindingDB Entry DOI: 10.7270/Q29Z95PH
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50199311
PNG
(CHEMBL215160 | N-butyloxycarbonyl-2-(4-imidazol-1-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1ccc(OCCCC)cc1-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C25H31N3O5S/c1-3-5-15-32-22-11-12-24(34(30,31)27-25(29)33-16-6-4-2)23(17-22)21-9-7-20(8-10-21)18-28-14-13-26-19-28/h7-14,17,19H,3-6,15-16,18H2,1-2H3,(H,27,29)
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0.5n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane


J Med Chem 49: 7160-8 (2006)


Article DOI: 10.1021/jm0606185
BindingDB Entry DOI: 10.7270/Q21C1WHK
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50156167
PNG
(CHEMBL361927 | butyl (5-isobutylthien-2-yl)sulfony...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2C)cc1
Show InChI InChI=1S/C24H31N3O4S2/c1-5-6-13-31-24(28)26-33(29,30)23-22(15-21(32-23)14-17(2)3)20-9-7-19(8-10-20)16-27-12-11-25-18(27)4/h7-12,15,17H,5-6,13-14,16H2,1-4H3,(H,26,28)
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0.5n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor


J Med Chem 47: 5995-6008 (2004)


Article DOI: 10.1021/jm049715t
BindingDB Entry DOI: 10.7270/Q29Z95PH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366785
PNG
(NELFINAVIR)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/m0/s1
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0.540n/an/a 1.64n/an/a 6.63E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM853
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1nccs1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1nccs1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C38H48N6O8S2/c1-21(2)27(33(47)39-5)43-35(49)31(51-19-23-7-11-25(12-8-23)37-41-15-17-53-37)29(45)30(46)32(36(50)44-28(22(3)4)34(48)40-6)52-20-24-9-13-26(14-10-24)38-42-16-18-54-38/h7-18,21-22,27-32,45-46H,19-20H2,1-6H3,(H,39,47)(H,40,48)(H,43,49)(H,44,50)/t27-,28-,29+,30+,31+,32+/m0/s1
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0.550n/an/a 0.643n/an/a 4.77E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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0.590n/an/a 0.608n/an/a 3.92E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50199326
PNG
(CHEMBL217673 | N-butyloxycarbonyl-2-(4-imidazol-1-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C25H31N3O4S/c1-4-5-14-32-25(29)27-33(30,31)24-11-8-21(15-19(2)3)16-23(24)22-9-6-20(7-10-22)17-28-13-12-26-18-28/h6-13,16,18-19H,4-5,14-15,17H2,1-3H3,(H,27,29)
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0.600n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane


J Med Chem 49: 7160-8 (2006)


Article DOI: 10.1021/jm0606185
BindingDB Entry DOI: 10.7270/Q21C1WHK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121502
PNG
(2,5-Bis-benzyloxy-3,4-dihydroxy-hexanedioic acid b...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1)C(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C38H40N2O8/c41-29-19-25-15-7-9-17-27(25)31(29)39-37(45)35(47-21-23-11-3-1-4-12-23)33(43)34(44)36(48-22-24-13-5-2-6-14-24)38(46)40-32-28-18-10-8-16-26(28)20-30(32)42/h1-18,29-36,41-44H,19-22H2,(H,39,45)(H,40,46)/t29-,30+,31?,32?,33-,34-,35-,36-/m1/s1
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0.600n/an/a 14n/an/a 6.39E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM852
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1ccccn1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1ccccn1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-13-17-29(18-14-27)31-11-7-9-21-45-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-15-19-30(20-16-28)32-12-8-10-22-46-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
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0.610n/an/a 1.18n/an/a 3.23E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50139783
PNG
(Angiotensin II analogue | CHEMBL404996)
Show SMILES CCSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C47H65N13O12S2/c1-2-74-24-36(43(68)56-33(20-28-22-51-25-53-28)45(70)60-17-7-11-37(60)44(69)57-34(46(71)72)19-26-8-4-3-5-9-26)59-41(66)32(18-27-12-14-29(61)15-13-27)55-42(67)35(23-73)58-40(65)31(10-6-16-52-47(49)50)54-39(64)30(48)21-38(62)63/h3-5,8-9,12-15,22,25,30-37,61,73H,2,6-7,10-11,16-21,23-24,48H2,1H3,(H,51,53)(H,54,64)(H,55,67)(H,56,68)(H,57,69)(H,58,65)(H,59,66)(H,62,63)(H,71,72)(H4,49,50,52)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
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0.620n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor type 2 using [125I]- Ang II in pig uterus myometrium


J Med Chem 47: 859-70 (2004)


Article DOI: 10.1021/jm030921v
BindingDB Entry DOI: 10.7270/Q2736RNQ
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50370375
PNG
(CHEMBL268815)
Show SMILES [#6]-[#6]-[#6@@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6](-[#8])=O)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#7])cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](-[#8])=O
Show InChI InChI=1S/C53H74N12O12/c1-5-30(4)44(50(74)61-39(26-32-15-19-34(54)20-16-32)51(75)65-24-10-14-41(65)48(72)62-40(52(76)77)27-31-11-7-6-8-12-31)64-47(71)38(25-33-17-21-35(66)22-18-33)60-49(73)43(29(2)3)63-46(70)37(13-9-23-58-53(56)57)59-45(69)36(55)28-42(67)68/h6-8,11-12,15-22,29-30,36-41,43-44,66H,5,9-10,13-14,23-28,54-55H2,1-4H3,(H,59,69)(H,60,73)(H,61,74)(H,62,72)(H,63,70)(H,64,71)(H,67,68)(H,76,77)(H4,56,57,58)/t30-,36+,37+,38+,39+,40+,41+,43+,44+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrium


J Med Chem 49: 6133-7 (2006)


Article DOI: 10.1021/jm051222g
BindingDB Entry DOI: 10.7270/Q28P619Q
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50370686
PNG
(CHEMBL1791350)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C46H68N12O11/c1-5-26(4)36(56-43(66)37(48)57-41(64)35(25(2)3)55-39(62)30(18-12-20-51-46(49)50)52-38(61)29(47)24-34(59)60)42(65)53-31(22-27-14-8-6-9-15-27)44(67)58-21-13-19-33(58)40(63)54-32(45(68)69)23-28-16-10-7-11-17-28/h6-11,14-17,25-26,29-33,35-37H,5,12-13,18-24,47-48H2,1-4H3,(H,52,61)(H,53,65)(H,54,63)(H,55,62)(H,56,66)(H,57,64)(H,59,60)(H,68,69)(H4,49,50,51)/t26-,29+,30+,31+,32+,33+,35+,36+,37-/m1/s1
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0.700n/an/an/an/an/an/a7.4n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity for angiotensin II receptor, type 2 in pig uterus myometrium using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 1.5 h...


J Med Chem 48: 6620-31 (2005)


Article DOI: 10.1021/jm050280z
BindingDB Entry DOI: 10.7270/Q2HX1DG6
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50168428
PNG
((3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(2S)-4-({[(2S)-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(=O)Nc1cccc2CN(CC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(O)=O)C(=O)[C@H](Cc3ccc(O)cc3)Nc12
Show InChI InChI=1S/C53H68N14O12/c1-29(2)44(65-47(73)37(13-7-19-58-53(55)56)63-46(72)35(54)24-43(70)71)49(75)62-36-12-6-11-32-26-66(50(76)38(61-45(32)36)21-31-15-17-34(68)18-16-31)27-42(69)60-39(23-33-25-57-28-59-33)51(77)67-20-8-14-41(67)48(74)64-40(52(78)79)22-30-9-4-3-5-10-30/h3-6,9-12,15-18,25,28-29,35,37-41,44,61,68H,7-8,13-14,19-24,26-27,54H2,1-2H3,(H,57,59)(H,60,69)(H,62,75)(H,63,72)(H,64,74)(H,65,73)(H,70,71)(H,78,79)(H4,55,56,58)/t35-,37-,38-,39-,40-,41-,44-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from angiotensin II receptor type 2 in pig uterus myometrium


J Med Chem 48: 4009-24 (2005)


Article DOI: 10.1021/jm0491492
BindingDB Entry DOI: 10.7270/Q2BR8SZD
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM850
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(CCc2ccccc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(CCc2ccccc2)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C48H62N4O8/c1-31(2)39(45(55)49-5)51-47(57)43(59-29-37-25-21-35(22-26-37)19-17-33-13-9-7-10-14-33)41(53)42(54)44(48(58)52-40(32(3)4)46(56)50-6)60-30-38-27-23-36(24-28-38)20-18-34-15-11-8-12-16-34/h7-16,21-28,31-32,39-44,53-54H,17-20,29-30H2,1-6H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t39-,40-,41+,42+,43+,44+/m0/s1
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0.800n/an/a 34n/an/a 8.11E+4n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50208102
PNG
(CHEMBL424755 | [4-NH2-Phe6] Ang II)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(N)cc1)C(O)=O |wU:8.17,24.32,60.63,47.47,2.2,wD:4.4,20.21,64.66,35.36,(17.7,-20.36,;17.7,-18.82,;16.36,-18.05,;15.03,-18.83,;16.36,-16.51,;15.03,-15.75,;13.7,-16.52,;13.7,-18.06,;12.37,-15.76,;12.36,-14.22,;13.7,-13.44,;15.03,-14.21,;16.36,-13.44,;16.35,-11.9,;17.69,-11.13,;15.01,-11.13,;13.68,-11.91,;11.04,-16.53,;9.71,-15.77,;9.7,-14.23,;8.38,-16.54,;7.05,-15.77,;5.72,-16.54,;5.72,-18.08,;4.39,-15.78,;4.38,-14.24,;3.05,-13.47,;3.04,-11.93,;1.71,-11.17,;1.71,-9.63,;.37,-8.86,;3.04,-8.85,;3.06,-16.55,;1.73,-15.79,;1.72,-14.25,;.4,-16.56,;-.94,-15.79,;.4,-18.1,;-.93,-18.87,;-.93,-20.41,;-2.27,-18.1,;8.38,-18.08,;7.05,-18.85,;9.72,-18.84,;17.69,-15.74,;17.68,-14.2,;19.02,-16.5,;20.35,-15.73,;20.34,-14.19,;21.39,-13.06,;21.08,-11.55,;22.42,-10.8,;23.55,-11.84,;22.91,-13.24,;21.68,-16.5,;21.68,-18.04,;23.01,-15.72,;23.17,-14.19,;24.67,-13.86,;25.44,-15.19,;24.42,-16.34,;24.88,-17.81,;23.84,-18.94,;26.38,-18.15,;26.84,-19.62,;25.51,-20.4,;25.53,-21.94,;24.2,-22.71,;24.22,-24.25,;25.56,-25.01,;25.57,-26.55,;26.89,-24.22,;26.87,-22.68,;28.34,-19.95,;28.81,-21.42,;29.39,-18.82,)|
Show InChI InChI=1S/C50H72N14O12/c1-5-27(4)41(47(73)60-36(22-31-24-55-25-57-31)48(74)64-19-7-9-38(64)45(71)61-37(49(75)76)21-28-10-14-30(51)15-11-28)63-44(70)35(20-29-12-16-32(65)17-13-29)59-46(72)40(26(2)3)62-43(69)34(8-6-18-56-50(53)54)58-42(68)33(52)23-39(66)67/h10-17,24-27,33-38,40-41,65H,5-9,18-23,51-52H2,1-4H3,(H,55,57)(H,58,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,70)(H,66,67)(H,75,76)(H4,53,54,56)/t27-,33+,34+,35+,36+,37+,38+,40+,41+/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrial membrane


J Med Chem 50: 1711-5 (2007)


Article DOI: 10.1021/jm0613469
BindingDB Entry DOI: 10.7270/Q2NK3FTN
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50370375
PNG
(CHEMBL268815)
Show SMILES [#6]-[#6]-[#6@@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6](-[#8])=O)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#7])cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](-[#8])=O
Show InChI InChI=1S/C53H74N12O12/c1-5-30(4)44(50(74)61-39(26-32-15-19-34(54)20-16-32)51(75)65-24-10-14-41(65)48(72)62-40(52(76)77)27-31-11-7-6-8-12-31)64-47(71)38(25-33-17-21-35(66)22-18-33)60-49(73)43(29(2)3)63-46(70)37(13-9-23-58-53(56)57)59-45(69)36(55)28-42(67)68/h6-8,11-12,15-22,29-30,36-41,43-44,66H,5,9-10,13-14,23-28,54-55H2,1-4H3,(H,59,69)(H,60,73)(H,61,74)(H,62,72)(H,63,70)(H,64,71)(H,67,68)(H,76,77)(H4,56,57,58)/t30-,36+,37+,38+,39+,40+,41+,43+,44+/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from angiotensin II receptor type 2 in pig uterus myometrium


J Med Chem 48: 4009-24 (2005)


Article DOI: 10.1021/jm0491492
BindingDB Entry DOI: 10.7270/Q2BR8SZD
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121521
PNG
(2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-methyl-butyl...)
Show SMILES CCC(C)C(N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(C(C)CC)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H48N2O10/c1-7-21(3)25(33(41)42)35(5)31(39)29(45-19-23-15-11-9-12-16-23)27(37)28(38)30(46-20-24-17-13-10-14-18-24)32(40)36(6)26(34(43)44)22(4)8-2/h9-18,21-22,25-30,37-38H,7-8,19-20H2,1-6H3,(H,41,42)(H,43,44)/t21?,22?,25?,26?,27-,28-,29-,30-/m1/s1
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0.910n/an/a 48n/an/a 1.85E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50156176
PNG
((2S,5R,7aR)-6-[2-((S)-Acetylamino)-3-methyl-butyry...)
Show SMILES CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CS[C@H]2C[C@@](Cc3ccc(O)cc3)(NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N12
Show InChI InChI=1S/C28H37N7O6S/c1-15(2)23(32-16(3)36)26(40)34-28(10-17-5-7-19(37)8-6-17)11-22-35(27(28)41)21(13-42-22)25(39)33-20(24(38)29-4)9-18-12-30-14-31-18/h5-8,12,14-15,20-23,37H,9-11,13H2,1-4H3,(H,29,38)(H,30,31)(H,32,36)(H,33,39)(H,34,40)/t20-,21-,22-,23-,28+/m0/s1
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1n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from pig uterus myometrium angiotensin II type 2 (AT2) receptor


J Med Chem 47: 6009-19 (2004)


Article DOI: 10.1021/jm049651m
BindingDB Entry DOI: 10.7270/Q2668DZ3
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50199331
PNG
(CHEMBL216250 | N-(1-butyloxy-methylcarbonyl)-3-(4-...)
Show SMILES CCCCOCC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C24H31N3O4S2/c1-4-5-12-31-16-23(28)26-33(29,30)24-22(14-21(32-24)13-18(2)3)20-8-6-19(7-9-20)15-27-11-10-25-17-27/h6-11,14,17-18H,4-5,12-13,15-16H2,1-3H3,(H,26,28)
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1n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane


J Med Chem 49: 7160-8 (2006)


Article DOI: 10.1021/jm0606185
BindingDB Entry DOI: 10.7270/Q21C1WHK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM848
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1ccsc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1ccsc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33+,34+,35+,36+/m0/s1
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1.20n/an/a 3n/an/a 3.48E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121500
PNG
(2,5-Bis-benzyloxy-3-hydroxy-hexanedioic acid bis-[...)
Show SMILES O[C@H](C[C@@H](OCc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1)C(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31+,32-,33-,34?,35?,36-/m1/s1
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1.40n/an/a 36n/an/a 6.66E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121506
PNG
((2R,3R,4R,5R)-3,4-Dihydroxy-2,5-bis-(3'-nitro-biph...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1cccc(c1)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1cccc(c1)[N+]([O-])=O)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C44H52N6O12/c1-25(2)35(41(53)45-5)47-43(55)39(61-23-27-13-17-29(18-14-27)31-9-7-11-33(21-31)49(57)58)37(51)38(52)40(44(56)48-36(26(3)4)42(54)46-6)62-24-28-15-19-30(20-16-28)32-10-8-12-34(22-32)50(59)60/h7-22,25-26,35-40,51-52H,23-24H2,1-6H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)/t35-,36-,37+,38+,39+,40+/m0/s1
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1.40n/an/a 18n/an/a 1.81E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50370375
PNG
(CHEMBL268815)
Show SMILES [#6]-[#6]-[#6@@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6](-[#8])=O)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#7])cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](-[#8])=O
Show InChI InChI=1S/C53H74N12O12/c1-5-30(4)44(50(74)61-39(26-32-15-19-34(54)20-16-32)51(75)65-24-10-14-41(65)48(72)62-40(52(76)77)27-31-11-7-6-8-12-31)64-47(71)38(25-33-17-21-35(66)22-18-33)60-49(73)43(29(2)3)63-46(70)37(13-9-23-58-53(56)57)59-45(69)36(55)28-42(67)68/h6-8,11-12,15-22,29-30,36-41,43-44,66H,5,9-10,13-14,23-28,54-55H2,1-4H3,(H,59,69)(H,60,73)(H,61,74)(H,62,72)(H,63,70)(H,64,71)(H,67,68)(H,76,77)(H4,56,57,58)/t30-,36+,37+,38+,39+,40+,41+,43+,44+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from pig uterus myometrium angiotensin II type 2 (AT2) receptor


J Med Chem 47: 6009-19 (2004)


Article DOI: 10.1021/jm049651m
BindingDB Entry DOI: 10.7270/Q2668DZ3
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50112098
PNG
(CHEMBL412045 | analog of Angiotensin II with cis v...)
Show SMILES N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CS\C=C/CC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |c:23|
Show InChI InChI=1S/C48H63N13O12S/c49-31(23-39(63)64)40(65)55-33(11-6-17-53-48(50)51)42(67)60-37-25-74-19-5-4-10-32(56-43(68)34(57-44(37)69)20-28-13-15-30(62)16-14-28)41(66)58-35(22-29-24-52-26-54-29)46(71)61-18-7-12-38(61)45(70)59-36(47(72)73)21-27-8-2-1-3-9-27/h1-3,5,8-9,13-16,19,24,26,31-38,62H,4,6-7,10-12,17-18,20-23,25,49H2,(H,52,54)(H,55,65)(H,56,68)(H,57,69)(H,58,66)(H,59,70)(H,60,67)(H,63,64)(H,72,73)(H4,50,51,53)/b19-5-/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
In vitro binding affinity at rat liver Angiotensin II receptor, type 1 was determined based on displacement of [125I]-Ang II


J Med Chem 45: 1767-77 (2002)


BindingDB Entry DOI: 10.7270/Q2QV3N7W
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50112097
PNG
(CHEMBL266450 | analog of Angiotensin II with trans...)
Show SMILES N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CS\C=C\CC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |t:23|
Show InChI InChI=1S/C48H63N13O12S/c49-31(23-39(63)64)40(65)55-33(11-6-17-53-48(50)51)42(67)60-37-25-74-19-5-4-10-32(56-43(68)34(57-44(37)69)20-28-13-15-30(62)16-14-28)41(66)58-35(22-29-24-52-26-54-29)46(71)61-18-7-12-38(61)45(70)59-36(47(72)73)21-27-8-2-1-3-9-27/h1-3,5,8-9,13-16,19,24,26,31-38,62H,4,6-7,10-12,17-18,20-23,25,49H2,(H,52,54)(H,55,65)(H,56,68)(H,57,69)(H,58,66)(H,59,70)(H,60,67)(H,63,64)(H,72,73)(H4,50,51,53)/b19-5+/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
In vitro binding affinity at rat liver Angiotensin II receptor, type 1 was determined based on displacement of [125I]-Ang II


J Med Chem 45: 1767-77 (2002)


BindingDB Entry DOI: 10.7270/Q2QV3N7W
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50195697
PNG
((3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(2S)-2-[(2S)-bu...)
Show SMILES CC[C@H](C)[C@@H]1Nc2c(Cc3ccc(O)cc3)cc(NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)cc2CN(CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(O)=O)C1=O |wU:25.33,70.73,4.3,2.2,wD:53.54,36.37,21.22,66.70,(14.02,-9.64,;14.01,-11.18,;12.68,-11.94,;11.35,-11.17,;12.67,-13.48,;11.16,-13.15,;9.94,-14.11,;8.6,-13.34,;8.6,-11.8,;7.26,-11.03,;7.27,-9.49,;5.93,-8.73,;4.6,-9.5,;3.26,-8.73,;4.61,-11.05,;5.95,-11.81,;7.28,-14.11,;7.28,-15.65,;5.96,-16.41,;4.62,-15.64,;4.62,-14.1,;3.28,-16.41,;1.95,-15.64,;.62,-16.41,;.62,-17.95,;-.72,-15.64,;-.72,-14.1,;-2.05,-13.33,;-2.05,-11.79,;-3.38,-11.02,;-3.38,-9.48,;-4.71,-8.71,;-2.05,-8.71,;-2.05,-16.41,;-3.38,-15.64,;-3.38,-14.1,;-4.71,-16.41,;-6.05,-15.64,;-4.71,-17.95,;-6.05,-18.72,;-7.39,-17.95,;-6.05,-20.26,;3.28,-17.95,;1.95,-18.72,;4.62,-18.72,;8.61,-16.42,;9.94,-15.65,;11.15,-16.63,;12.67,-16.28,;13.62,-17.48,;15.16,-17.51,;15.91,-18.86,;15.96,-16.19,;17.5,-16.21,;18.65,-17.24,;18.55,-18.78,;19.77,-19.74,;19.16,-21.18,;17.62,-21.06,;17.26,-19.56,;18.25,-14.87,;17.46,-13.55,;19.79,-14.86,;20.14,-16.33,;21.66,-16.52,;22.26,-15.08,;21.07,-14.07,;21.07,-12.53,;19.73,-11.76,;22.4,-11.75,;22.43,-10.22,;21.11,-9.42,;21.13,-7.87,;22.48,-7.13,;22.51,-5.6,;21.19,-4.8,;19.85,-5.53,;19.81,-7.08,;23.77,-9.47,;23.8,-7.93,;25.09,-10.26,;13.34,-14.88,;14.88,-14.88,)|
Show InChI InChI=1S/C57H76N14O12/c1-5-32(4)48-55(81)70(29-45(73)65-42(25-38-27-61-30-63-38)54(80)71-20-10-14-44(71)52(78)67-43(56(82)83)22-33-11-7-6-8-12-33)28-36-24-37(23-35(49(36)68-48)21-34-15-17-39(72)18-16-34)64-53(79)47(31(2)3)69-51(77)41(13-9-19-62-57(59)60)66-50(76)40(58)26-46(74)75/h6-8,11-12,15-18,23-24,27,30-32,40-44,47-48,68,72H,5,9-10,13-14,19-22,25-26,28-29,58H2,1-4H3,(H,61,63)(H,64,79)(H,65,73)(H,66,76)(H,67,78)(H,69,77)(H,74,75)(H,82,83)(H4,59,60,62)/t32-,40-,41-,42-,43-,44-,47-,48-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrium


J Med Chem 49: 6133-7 (2006)


Article DOI: 10.1021/jm051222g
BindingDB Entry DOI: 10.7270/Q28P619Q
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50175584
PNG
((S)-3-Amino-N-((S)-1-{1-[(S)-3-[2-[2-((S)-(S)-1-ca...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCc1cc(Cc2ccc(O)cc2)cc(c1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C50H64N12O11/c1-28(2)42(61-45(68)37(10-6-16-55-50(52)53)58-44(67)36(51)24-41(64)65)47(70)56-25-32-19-31(18-30-12-14-35(63)15-13-30)20-33(21-32)43(66)59-38(23-34-26-54-27-57-34)48(71)62-17-7-11-40(62)46(69)60-39(49(72)73)22-29-8-4-3-5-9-29/h3-5,8-9,12-15,19-21,26-28,36-40,42,63H,6-7,10-11,16-18,22-25,51H2,1-2H3,(H,54,57)(H,56,70)(H,58,67)(H,59,66)(H,60,69)(H,61,68)(H,64,65)(H,72,73)(H4,52,53,55)/t36-,37-,38-,39-,40-,42-/m0/s1
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1.85n/an/an/an/an/an/a7.4n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity for angiotensin II receptor, type 2 in pig uterus myometrium using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 1.5 h...


J Med Chem 48: 6620-31 (2005)


Article DOI: 10.1021/jm050280z
BindingDB Entry DOI: 10.7270/Q2HX1DG6
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50199317
PNG
(CHEMBL214525 | N-ethyloxycarbonyl-2-(4-imidazol-1-...)
Show SMILES CCCCc1ccc(c(c1)-c1ccc(Cn2ccnc2)cc1)S(=O)(=O)NC(=O)OCC
Show InChI InChI=1S/C23H27N3O4S/c1-3-5-6-18-9-12-22(31(28,29)25-23(27)30-4-2)21(15-18)20-10-7-19(8-11-20)16-26-14-13-24-17-26/h7-15,17H,3-6,16H2,1-2H3,(H,25,27)
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2n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane


J Med Chem 49: 7160-8 (2006)


Article DOI: 10.1021/jm0606185
BindingDB Entry DOI: 10.7270/Q21C1WHK
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50370375
PNG
(CHEMBL268815)
Show SMILES [#6]-[#6]-[#6@@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6](-[#8])=O)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#7])cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](-[#8])=O
Show InChI InChI=1S/C53H74N12O12/c1-5-30(4)44(50(74)61-39(26-32-15-19-34(54)20-16-32)51(75)65-24-10-14-41(65)48(72)62-40(52(76)77)27-31-11-7-6-8-12-31)64-47(71)38(25-33-17-21-35(66)22-18-33)60-49(73)43(29(2)3)63-46(70)37(13-9-23-58-53(56)57)59-45(69)36(55)28-42(67)68/h6-8,11-12,15-22,29-30,36-41,43-44,66H,5,9-10,13-14,23-28,54-55H2,1-4H3,(H,59,69)(H,60,73)(H,61,74)(H,62,72)(H,63,70)(H,64,71)(H,67,68)(H,76,77)(H4,56,57,58)/t30-,36+,37+,38+,39+,40+,41+,43+,44+/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor type 2 using [125I]- Ang II in pig uterus myometrium


J Med Chem 47: 859-70 (2004)


Article DOI: 10.1021/jm030921v
BindingDB Entry DOI: 10.7270/Q2736RNQ
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50156178
PNG
(CHEMBL216331 | c[Hcy3,5]Ang II)
Show SMILES N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C47H65N13O12S2/c48-30(23-38(62)63)39(64)54-31(8-4-16-52-47(49)50)40(65)55-32(14-18-73)41(66)57-34(20-27-10-12-29(61)13-11-27)43(68)56-33(15-19-74)42(67)58-35(22-28-24-51-25-53-28)45(70)60-17-5-9-37(60)44(69)59-36(46(71)72)21-26-6-2-1-3-7-26/h1-3,6-7,10-13,24-25,30-37,61,73-74H,4-5,8-9,14-23,48H2,(H,51,53)(H,54,64)(H,55,65)(H,56,68)(H,57,66)(H,58,67)(H,59,69)(H,62,63)(H,71,72)(H4,49,50,52)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from pig uterus myometrium angiotensin II type 2 (AT2) receptor


J Med Chem 47: 6009-19 (2004)


Article DOI: 10.1021/jm049651m
BindingDB Entry DOI: 10.7270/Q2668DZ3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121496
PNG
(2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-methyl-propy...)
Show SMILES CC(C)C(N(C)C(=O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(C(C)C)C(O)=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C32H44N2O9/c1-20(2)26(31(38)39)33(5)29(36)25(42-18-22-13-9-7-10-14-22)17-24(35)28(43-19-23-15-11-8-12-16-23)30(37)34(6)27(21(3)4)32(40)41/h7-16,20-21,24-28,35H,17-19H2,1-6H3,(H,38,39)(H,40,41)/t24-,25-,26?,27?,28-/m1/s1
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2.10n/an/a 102n/an/a 3.04E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50066919
PNG
((2R,3R,4R,5R)-2,5-Bis-benzyloxy-3,4-dihydroxy-hexa...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NC)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C38H42N4O8/c1-39-35(45)29(27-19-11-5-12-20-27)41-37(47)33(49-23-25-15-7-3-8-16-25)31(43)32(44)34(50-24-26-17-9-4-10-18-26)38(48)42-30(36(46)40-2)28-21-13-6-14-22-28/h3-22,29-34,43-44H,23-24H2,1-2H3,(H,39,45)(H,40,46)(H,41,47)(H,42,48)/t29-,30-,31+,32+,33+,34+/m0/s1
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2.30n/an/a 27.4n/an/a 2.05E+8n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50370576
PNG
(CHEMBL1791309)
Show SMILES CC[C@@H](C)[C@H](N1Cc2cccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)c2N[C@@H](Cc2ccc(O)cc2)C1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |wU:61.66,48.50,15.22,34.35,2.2,wD:4.4,65.69,26.26,(17.04,-11.58,;17.04,-10.04,;15.66,-9.27,;14.31,-10.04,;15.66,-7.73,;14.31,-6.96,;13.45,-8.27,;11.88,-8.43,;11.49,-9.89,;9.96,-10.28,;8.85,-9.2,;9.27,-7.73,;7.91,-6.94,;6.57,-7.6,;6.59,-8.95,;5.22,-6.94,;5.22,-5.59,;3.89,-4.92,;3.91,-3.59,;2.54,-2.91,;2.56,-1.57,;1.23,-.89,;3.92,-.92,;3.91,-7.62,;2.54,-6.94,;2.54,-5.61,;1.2,-7.62,;-.15,-6.96,;1.2,-8.95,;-.12,-9.64,;-1.47,-8.98,;-.11,-10.97,;10.79,-7.33,;10.97,-5.81,;12.32,-5.01,;12.16,-3.47,;12.94,-2.15,;14.52,-2.12,;15.29,-.81,;14.5,.52,;15.27,1.86,;12.91,.49,;12.14,-.84,;13.8,-5.53,;14.93,-4.46,;17.04,-6.96,;17.04,-5.43,;18.42,-7.73,;19.82,-7.11,;19.89,-5.56,;20.67,-4.25,;22.22,-4.06,;22.54,-2.56,;21.18,-1.8,;20.01,-2.83,;21.14,-7.82,;21.05,-9.2,;22.54,-7.1,;22.04,-5.64,;23.33,-4.73,;24.61,-5.64,;24.12,-7.1,;25.48,-7.86,;25.48,-9.4,;26.86,-7.11,;28.17,-7.85,;28.07,-9.22,;29.42,-9.91,;29.32,-11.29,;30.62,-12.02,;32.03,-11.39,;32.13,-10.05,;30.8,-9.29,;29.59,-7.23,;30.9,-7.96,;29.66,-5.86,)|
Show InChI InChI=1S/C52H67N13O11/c1-3-29(2)44(48(72)62-39(24-33-26-56-28-58-33)49(73)64-21-9-15-41(64)47(71)63-40(51(75)76)23-30-10-5-4-6-11-30)65-27-32-12-7-13-36(43(32)59-38(50(65)74)22-31-16-18-34(66)19-17-31)60-46(70)37(14-8-20-57-52(54)55)61-45(69)35(53)25-42(67)68/h4-7,10-13,16-19,26,28-29,35,37-41,44,59,66H,3,8-9,14-15,20-25,27,53H2,1-2H3,(H,56,58)(H,60,70)(H,61,69)(H,62,72)(H,63,71)(H,67,68)(H,75,76)(H4,54,55,57)/t29-,35+,37+,38+,39+,40+,41+,44+/m1/s1
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2.60n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Ang II from angiotensin II receptor type 2 in pig uterus myometrium


J Med Chem 48: 4009-24 (2005)


Article DOI: 10.1021/jm0491492
BindingDB Entry DOI: 10.7270/Q2BR8SZD
More data for this
Ligand-Target Pair
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