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Compile Data Set for Download or QSAR

Found 282 hits with Last Name = 'mueller' and Initial = 'r'   
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)
BDBM50368427
PNG
(CHEMBL1790880 | CHEMBL3349491)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C45H55N7O8/c1-4-28(2)40(44(58)50-36(45(59)60-3)25-30-16-9-6-10-17-30)51-43(57)37-20-13-23-52(37)27-38(53)34(24-29-14-7-5-8-15-29)48-42(56)35(26-39(46)54)49-41(55)33-22-21-31-18-11-12-19-32(31)47-33/h5-12,14-19,21-22,28,34-38,40,53H,4,13,20,23-27H2,1-3H3,(H2,46,54)(H,48,56)(H,49,55)(H,50,58)(H,51,57)/t28-,34+,35+,36+,37+,38-,40+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368430
PNG
(CHEMBL1790874 | CHEMBL3349485)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28+,29+,30+,31+,32+,33-,35+,36+/m1/s1
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0.240n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010497
PNG
(Acetyl-Ser-Leu-Asn-Phe-[S]-[CH(OH)CH2N]Pro-Ile-Val...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
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0.240n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro concentration of the compound required to inhibit 50% activity of HIV protease was measured (exp 2)


J Med Chem 34: 1222-5 (1991)


Article DOI: 10.1021/jm00107a049
BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM26267
PNG
(RO-154513 | Ro15-4513 | [3H]Ro15-4513 | ethyl 12-a...)
Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)N=[N+]=[N-]
Show InChI InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3
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0.300n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha5-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50049736
PNG
(8-Ethynyl-5-methyl-6-oxo-5,6-dihydro-4H-2,5,10b-tr...)
Show SMILES CN1Cc2c(ncn2-c2ccc(cc2C1=O)C#C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C19H19N3O3/c1-6-12-7-8-14-13(9-12)17(23)21(5)10-15-16(20-11-22(14)15)18(24)25-19(2,3)4/h1,7-9,11H,10H2,2-5H3
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0.400n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha5-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368420
PNG
(CHEMBL1790890 | CHEMBL3349500)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C45H55N7O8/c1-4-28(2)40(44(58)50-36(45(59)60-3)25-30-16-9-6-10-17-30)51-43(57)37-20-13-23-52(37)27-38(53)34(24-29-14-7-5-8-15-29)48-42(56)35(26-39(46)54)49-41(55)33-22-21-31-18-11-12-19-32(31)47-33/h5-12,14-19,21-22,28,34-38,40,53H,4,13,20,23-27H2,1-3H3,(H2,46,54)(H,48,56)(H,49,55)(H,50,58)(H,51,57)/t28-,34+,35+,36+,37?,38-,40+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50067424
PNG
((S)-9-Methoxy-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11...)
Show SMILES CCOC(=O)c1ncn-2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc-21
Show InChI InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1
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0.450n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha5-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM25877
PNG
(CHEMBL286594 | RY-80, 1 | ethyl 12-ethynyl-8-methy...)
Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C
Show InChI InChI=1S/C17H15N3O3/c1-4-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)23-5-2)18-10-20(13)14/h1,6-8,10H,5,9H2,2-3H3
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0.490n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha5-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368409
PNG
(CHEMBL1790877 | CHEMBL3349488)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC
Show InChI InChI=1S/C49H57N7O8/c1-4-30(2)44(48(62)54-40(49(63)64-3)27-32-20-21-33-15-8-9-17-35(33)25-32)55-47(61)41-19-12-24-56(41)29-42(57)38(26-31-13-6-5-7-14-31)52-46(60)39(28-43(50)58)53-45(59)37-23-22-34-16-10-11-18-36(34)51-37/h5-11,13-18,20-23,25,30,38-42,44,57H,4,12,19,24,26-29H2,1-3H3,(H2,50,58)(H,52,60)(H,53,59)(H,54,62)(H,55,61)/t30-,38+,39+,40+,41?,42-,44+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368429
PNG
(CHEMBL1790875 | CHEMBL3349486)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28+,29+,30+,31+,32?,33-,35+,36+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010495
PNG
(Acetyl-Ser-Leu-Asn-Phe-[CH(OH)CH2N]Pro-Ile-Val-OMe...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33?,35-,36-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against HIV protease was measured


J Med Chem 34: 1222-5 (1991)


Article DOI: 10.1021/jm00107a049
BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368422
PNG
(CHEMBL1790871 | CHEMBL3349482)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C46H68N8O11/c1-7-28(4)40(45(63)52-35(46(64)65-6)23-31-17-12-9-13-18-31)53-44(62)37-19-14-20-54(37)25-38(57)32(22-30-15-10-8-11-16-30)49-42(60)34(24-39(47)58)51-41(59)33(21-27(2)3)50-43(61)36(26-55)48-29(5)56/h8-13,15-18,27-28,32-38,40,55,57H,7,14,19-26H2,1-6H3,(H2,47,58)(H,48,56)(H,49,60)(H,50,61)(H,51,59)(H,52,63)(H,53,62)/t28-,32+,33+,34+,35+,36+,37?,38-,40+/m1/s1
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0.670n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368423
PNG
(CHEMBL1790881 | CHEMBL3349492)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
Show InChI InChI=1S/C45H56N8O7/c1-4-28(2)40(45(60)51-35(41(56)47-3)25-30-16-9-6-10-17-30)52-44(59)37-20-13-23-53(37)27-38(54)34(24-29-14-7-5-8-15-29)49-43(58)36(26-39(46)55)50-42(57)33-22-21-31-18-11-12-19-32(31)48-33/h5-12,14-19,21-22,28,34-38,40,54H,4,13,20,23-27H2,1-3H3,(H2,46,55)(H,47,56)(H,49,58)(H,50,57)(H,51,60)(H,52,59)/t28-,34+,35+,36+,37?,38-,40+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50230041
PNG
(CHEMBL3349496)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C43H56N6O9/c1-4-28(2)38(41(54)46-34(42(55)57-3)24-30-17-10-6-11-18-30)48-40(53)35-21-14-22-49(35)26-36(50)32(23-29-15-8-5-9-16-29)45-39(52)33(25-37(44)51)47-43(56)58-27-31-19-12-7-13-20-31/h5-13,15-20,28,32-36,38,50H,4,14,21-27H2,1-3H3,(H2,44,51)(H,45,52)(H,46,54)(H,47,56)(H,48,53)/t28-,32-,33-,34-,35-,36+,38-/m0/s1
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1n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368425
PNG
(CHEMBL1790885 | CHEMBL3349495)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCc1ccccc1)C(=O)OC
Show InChI InChI=1S/C47H70N8O11/c1-7-29(4)41(46(64)50-33(47(65)66-6)21-20-31-15-10-8-11-16-31)54-45(63)38-19-14-22-55(38)26-39(58)34(24-32-17-12-9-13-18-32)51-43(61)36(25-40(48)59)53-42(60)35(23-28(2)3)52-44(62)37(27-56)49-30(5)57/h8-13,15-18,28-29,33-39,41,56,58H,7,14,19-27H2,1-6H3,(H2,48,59)(H,49,57)(H,50,64)(H,51,61)(H,52,62)(H,53,60)(H,54,63)/t29-,33+,34+,35+,36+,37+,38?,39-,41+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368416
PNG
(CHEMBL1790876 | CHEMBL3349487)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
Show InChI InChI=1S/C43H57N7O8/c1-4-28(2)38(42(56)47-33(39(53)45-3)24-30-17-10-6-11-18-30)49-41(55)35-21-14-22-50(35)26-36(51)32(23-29-15-8-5-9-16-29)46-40(54)34(25-37(44)52)48-43(57)58-27-31-19-12-7-13-20-31/h5-13,15-20,28,32-36,38,51H,4,14,21-27H2,1-3H3,(H2,44,52)(H,45,53)(H,46,54)(H,47,56)(H,48,57)(H,49,55)/t28-,32+,33+,34+,35?,36-,38+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50230040
PNG
(CHEMBL3349494)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C43H56N6O9/c1-4-28(2)38(41(54)46-34(42(55)57-3)24-30-17-10-6-11-18-30)48-40(53)35-21-14-22-49(35)26-36(50)32(23-29-15-8-5-9-16-29)45-39(52)33(25-37(44)51)47-43(56)58-27-31-19-12-7-13-20-31/h5-13,15-20,28,32-36,38,50H,4,14,21-27H2,1-3H3,(H2,44,51)(H,45,52)(H,46,54)(H,47,56)(H,48,53)/t28-,32-,33-,34-,35?,36+,38-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368424
PNG
(CHEMBL1790889 | CHEMBL3349499)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC
Show InChI InChI=1S/C47H58N6O9/c1-4-30(2)42(45(58)50-38(46(59)61-3)26-33-21-22-34-18-11-12-19-35(34)24-33)52-44(57)39-20-13-23-53(39)28-40(54)36(25-31-14-7-5-8-15-31)49-43(56)37(27-41(48)55)51-47(60)62-29-32-16-9-6-10-17-32/h5-12,14-19,21-22,24,30,36-40,42,54H,4,13,20,23,25-29H2,1-3H3,(H2,48,55)(H,49,56)(H,50,58)(H,51,60)(H,52,57)/t30-,36+,37+,38+,39?,40-,42+/m1/s1
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1.90n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368431
PNG
(CHEMBL1790869 | CHEMBL3349480)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C42H54N6O9/c1-3-27(2)37(40(53)45-33(41(54)55)23-29-16-9-5-10-17-29)47-39(52)34-20-13-21-48(34)25-35(49)31(22-28-14-7-4-8-15-28)44-38(51)32(24-36(43)50)46-42(56)57-26-30-18-11-6-12-19-30/h4-12,14-19,27,31-35,37,49H,3,13,20-26H2,1-2H3,(H2,43,50)(H,44,51)(H,45,53)(H,46,56)(H,47,52)(H,54,55)/t27-,31+,32+,33+,34+,35-,37+/m1/s1
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2.40n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368426
PNG
(CHEMBL1790892 | CHEMBL3349502)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C41H55N7O8/c1-6-25(4)36(40(54)46-35(24(2)3)41(55)56-5)47-39(53)32-17-12-20-48(32)23-33(49)30(21-26-13-8-7-9-14-26)44-38(52)31(22-34(42)50)45-37(51)29-19-18-27-15-10-11-16-28(27)43-29/h7-11,13-16,18-19,24-25,30-33,35-36,49H,6,12,17,20-23H2,1-5H3,(H2,42,50)(H,44,52)(H,45,51)(H,46,54)(H,47,53)/t25-,30+,31+,32?,33-,35+,36+/m1/s1
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2.5n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM26267
PNG
(RO-154513 | Ro15-4513 | [3H]Ro15-4513 | ethyl 12-a...)
Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)N=[N+]=[N-]
Show InChI InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3
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2.60n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha2-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50049735
PNG
(5-Methyl-6-oxo-8-trimethylsilanylethynyl-5,6-dihyd...)
Show SMILES CN1Cc2c(ncn2-c2ccc(cc2C1=O)C#C[Si](C)(C)C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C22H27N3O3Si/c1-22(2,3)28-21(27)19-18-13-24(4)20(26)16-12-15(10-11-29(5,6)7)8-9-17(16)25(18)14-23-19/h8-9,12,14H,13H2,1-7H3
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2.61n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha5-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368433
PNG
(CHEMBL1790866 | CHEMBL3349477)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
Show InChI InChI=1S/C48H69N9O11/c1-7-28(4)42(47(66)55-37(48(67)68-6)22-31-24-50-33-17-12-11-16-32(31)33)56-46(65)39-18-13-19-57(39)25-40(60)34(21-30-14-9-8-10-15-30)52-44(63)36(23-41(49)61)54-43(62)35(20-27(2)3)53-45(64)38(26-58)51-29(5)59/h8-12,14-17,24,27-28,34-40,42,50,58,60H,7,13,18-23,25-26H2,1-6H3,(H2,49,61)(H,51,59)(H,52,63)(H,53,64)(H,54,62)(H,55,66)(H,56,65)/t28-,34+,35+,36+,37+,38+,39?,40-,42+/m1/s1
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3.60n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
GABA receptor alpha-6/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM26267
PNG
(RO-154513 | Ro15-4513 | [3H]Ro15-4513 | ethyl 12-a...)
Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)N=[N+]=[N-]
Show InChI InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3
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3.80n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha6-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368413
PNG
(CHEMBL1790873 | CHEMBL3349484)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C39H63N7O9/c1-9-24(6)34(38(53)44-33(23(4)5)39(54)55-8)45-37(52)30-16-13-17-46(30)21-31(48)27(19-26-14-11-10-12-15-26)42-36(51)29(20-32(40)49)43-35(50)28(18-22(2)3)41-25(7)47/h10-12,14-15,22-24,27-31,33-34,48H,9,13,16-21H2,1-8H3,(H2,40,49)(H,41,47)(H,42,51)(H,43,50)(H,44,53)(H,45,52)/t24-,27+,28+,29+,30?,31-,33+,34+/m1/s1
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4n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50049738
PNG
(5-Methyl-6-oxo-8-trimethylsilanylethynyl-5,6-dihyd...)
Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C[Si](C)(C)C
Show InChI InChI=1S/C20H23N3O3Si/c1-6-26-20(25)18-17-12-22(2)19(24)15-11-14(9-10-27(3,4)5)7-8-16(15)23(17)13-21-18/h7-8,11,13H,6,12H2,1-5H3
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5n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha5-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
GABA receptor alpha-6/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50049736
PNG
(8-Ethynyl-5-methyl-6-oxo-5,6-dihydro-4H-2,5,10b-tr...)
Show SMILES CN1Cc2c(ncn2-c2ccc(cc2C1=O)C#C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C19H19N3O3/c1-6-12-7-8-14-13(9-12)17(23)21(5)10-15-16(20-11-22(14)15)18(24)25-19(2,3)4/h1,7-9,11H,10H2,2-5H3
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5.10n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha6-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368419
PNG
(CHEMBL1790872 | CHEMBL3349483)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC
Show InChI InChI=1S/C50H70N8O11/c1-7-30(4)44(49(67)56-39(50(68)69-6)25-33-19-20-34-16-11-12-17-35(34)23-33)57-48(66)41-18-13-21-58(41)27-42(61)36(24-32-14-9-8-10-15-32)53-46(64)38(26-43(51)62)55-45(63)37(22-29(2)3)54-47(65)40(28-59)52-31(5)60/h8-12,14-17,19-20,23,29-30,36-42,44,59,61H,7,13,18,21-22,24-28H2,1-6H3,(H2,51,62)(H,52,60)(H,53,64)(H,54,65)(H,55,63)(H,56,67)(H,57,66)/t30-,36+,37+,38+,39+,40+,41?,42-,44+/m1/s1
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5.10n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368415
PNG
(CHEMBL1790870 | CHEMBL3349481)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cccc(c1)-c1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C51H71N7O10/c1-9-32(4)44(48(64)56-43(31(2)3)49(65)67-8)57-47(63)40-24-17-25-58(40)30-41(59)37(27-33-18-12-10-13-19-33)53-46(62)39(29-42(52)60)54-45(61)38(55-50(66)68-51(5,6)7)28-34-20-16-23-36(26-34)35-21-14-11-15-22-35/h10-16,18-23,26,31-32,37-41,43-44,59H,9,17,24-25,27-30H2,1-8H3,(H2,52,60)(H,53,62)(H,54,61)(H,55,66)(H,56,64)(H,57,63)/t32-,37+,38+,39+,40?,41-,43+,44+/m1/s1
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6.80n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368428
PNG
(CHEMBL1790878 | CHEMBL3349489)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C49H69N7O10/c1-9-30(4)42(46(62)54-41(29(2)3)47(63)65-8)55-45(61)38-20-15-23-56(38)28-39(57)35(25-31-16-11-10-12-17-31)51-44(60)37(27-40(50)58)52-43(59)36(53-48(64)66-49(5,6)7)26-32-21-22-33-18-13-14-19-34(33)24-32/h10-14,16-19,21-22,24,29-30,35-39,41-42,57H,9,15,20,23,25-28H2,1-8H3,(H2,50,58)(H,51,60)(H,52,59)(H,53,64)(H,54,62)(H,55,61)/t30-,35+,36+,37+,38?,39-,41+,42+/m1/s1
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7.80n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
GABA receptor alpha-4/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50049735
PNG
(5-Methyl-6-oxo-8-trimethylsilanylethynyl-5,6-dihyd...)
Show SMILES CN1Cc2c(ncn2-c2ccc(cc2C1=O)C#C[Si](C)(C)C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C22H27N3O3Si/c1-22(2,3)28-21(27)19-18-13-24(4)20(26)16-12-15(10-11-29(5,6)7)8-9-17(16)25(18)14-23-19/h8-9,12,14H,13H2,1-7H3
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7.80n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha4-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368421
PNG
(CHEMBL1790888 | CHEMBL3349498)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C39H56N6O9/c1-6-25(4)34(37(50)43-33(24(2)3)38(51)53-5)44-36(49)30-18-13-19-45(30)22-31(46)28(20-26-14-9-7-10-15-26)41-35(48)29(21-32(40)47)42-39(52)54-23-27-16-11-8-12-17-27/h7-12,14-17,24-25,28-31,33-34,46H,6,13,18-23H2,1-5H3,(H2,40,47)(H,41,48)(H,42,52)(H,43,50)(H,44,49)/t25-,28+,29+,30?,31-,33+,34+/m1/s1
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9.70n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368408
PNG
(CHEMBL1790891 | CHEMBL3349501)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NCCc1ccccn1
Show InChI InChI=1S/C42H52N8O6/c1-3-27(2)38(42(56)45-22-20-30-15-9-10-21-44-30)49-41(55)35-17-11-23-50(35)26-36(51)33(24-28-12-5-4-6-13-28)47-40(54)34(25-37(43)52)48-39(53)32-19-18-29-14-7-8-16-31(29)46-32/h4-10,12-16,18-19,21,27,33-36,38,51H,3,11,17,20,22-26H2,1-2H3,(H2,43,52)(H,45,56)(H,47,54)(H,48,53)(H,49,55)/t27-,33+,34+,35?,36-,38+/m1/s1
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13n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368418
PNG
(CHEMBL1790868 | CHEMBL3349479)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C51H71N7O10/c1-9-32(4)44(48(64)56-43(31(2)3)49(65)67-8)57-47(63)40-21-16-26-58(40)30-41(59)37(27-33-17-12-10-13-18-33)53-46(62)39(29-42(52)60)54-45(61)38(55-50(66)68-51(5,6)7)28-34-22-24-36(25-23-34)35-19-14-11-15-20-35/h10-15,17-20,22-25,31-32,37-41,43-44,59H,9,16,21,26-30H2,1-8H3,(H2,52,60)(H,53,62)(H,54,61)(H,55,66)(H,56,64)(H,57,63)/t32-,37+,38+,39+,40?,41-,43+,44+/m1/s1
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14n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM25879
PNG
(3-({12-ethynyl-8-methyl-9-oxo-2,4,8-triazatricyclo...)
Show SMILES CN1Cc2c(ncn2-c2ccc(cc2C1=O)C#C)C(=O)OCCCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C
Show InChI InChI=1S/C33H26N6O6/c1-5-20-8-10-24-22(14-20)30(40)36(3)16-26-28(34-18-38(24)26)32(42)44-12-7-13-45-33(43)29-27-17-37(4)31(41)23-15-21(6-2)9-11-25(23)39(27)19-35-29/h1-2,8-11,14-15,18-19H,7,12-13,16-17H2,3-4H3
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15n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha5-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368432
PNG
(CHEMBL1790879 | CHEMBL3349490)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C46H69N7O10/c1-9-29(4)39(43(59)51-38(28(2)3)44(60)62-8)52-42(58)35-21-16-24-53(35)27-36(54)33(25-31-19-14-11-15-20-31)48-41(57)34(26-37(47)55)49-40(56)32(50-45(61)63-46(5,6)7)23-22-30-17-12-10-13-18-30/h10-15,17-20,28-29,32-36,38-39,54H,9,16,21-27H2,1-8H3,(H2,47,55)(H,48,57)(H,49,56)(H,50,61)(H,51,59)(H,52,58)/t29-,32+,33+,34+,35?,36-,38+,39+/m1/s1
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20n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010497
PNG
(Acetyl-Ser-Leu-Asn-Phe-[S]-[CH(OH)CH2N]Pro-Ile-Val...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
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20n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro concentration of the compound required to inhibit 50% activity of HIV protease was measured


J Med Chem 34: 1222-5 (1991)


Article DOI: 10.1021/jm00107a049
BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM25877
PNG
(CHEMBL286594 | RY-80, 1 | ethyl 12-ethynyl-8-methy...)
Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C
Show InChI InChI=1S/C17H15N3O3/c1-4-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)23-5-2)18-10-20(13)14/h1,6-8,10H,5,9H2,2-3H3
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21.4n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha2-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50049736
PNG
(8-Ethynyl-5-methyl-6-oxo-5,6-dihydro-4H-2,5,10b-tr...)
Show SMILES CN1Cc2c(ncn2-c2ccc(cc2C1=O)C#C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C19H19N3O3/c1-6-12-7-8-14-13(9-12)17(23)21(5)10-15-16(20-11-22(14)15)18(24)25-19(2,3)4/h1,7-9,11H,10H2,2-5H3
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26.3n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha2-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50049736
PNG
(8-Ethynyl-5-methyl-6-oxo-5,6-dihydro-4H-2,5,10b-tr...)
Show SMILES CN1Cc2c(ncn2-c2ccc(cc2C1=O)C#C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C19H19N3O3/c1-6-12-7-8-14-13(9-12)17(23)21(5)10-15-16(20-11-22(14)15)18(24)25-19(2,3)4/h1,7-9,11H,10H2,2-5H3
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26.9n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha1-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50067424
PNG
((S)-9-Methoxy-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11...)
Show SMILES CCOC(=O)c1ncn-2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc-21
Show InChI InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1
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27.4n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha2-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM25877
PNG
(CHEMBL286594 | RY-80, 1 | ethyl 12-ethynyl-8-methy...)
Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C
Show InChI InChI=1S/C17H15N3O3/c1-4-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)23-5-2)18-10-20(13)14/h1,6-8,10H,5,9H2,2-3H3
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28.4n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha1-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
GABA receptor alpha-6/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM25877
PNG
(CHEMBL286594 | RY-80, 1 | ethyl 12-ethynyl-8-methy...)
Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C
Show InChI InChI=1S/C17H15N3O3/c1-4-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)23-5-2)18-10-20(13)14/h1,6-8,10H,5,9H2,2-3H3
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28.8n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha6-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM26267
PNG
(RO-154513 | Ro15-4513 | [3H]Ro15-4513 | ethyl 12-a...)
Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)N=[N+]=[N-]
Show InChI InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3
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33n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha1-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50067424
PNG
((S)-9-Methoxy-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11...)
Show SMILES CCOC(=O)c1ncn-2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc-21
Show InChI InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1
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48.5n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha1-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
GABA receptor alpha-4/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM25877
PNG
(CHEMBL286594 | RY-80, 1 | ethyl 12-ethynyl-8-methy...)
Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#C
Show InChI InChI=1S/C17H15N3O3/c1-4-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)23-5-2)18-10-20(13)14/h1,6-8,10H,5,9H2,2-3H3
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53n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha4-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
GABA receptor alpha-6/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50049735
PNG
(5-Methyl-6-oxo-8-trimethylsilanylethynyl-5,6-dihyd...)
Show SMILES CN1Cc2c(ncn2-c2ccc(cc2C1=O)C#C[Si](C)(C)C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C22H27N3O3Si/c1-22(2,3)28-21(27)19-18-13-24(4)20(26)16-12-15(10-11-29(5,6)7)8-9-17(16)25(18)14-23-19/h8-9,12,14H,13H2,1-7H3
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58.6n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
In vitro binding affinity for human GABA-A receptor alpha6-beta3-gamma2 subunits expressed in L(tk-) cell membranes


J Med Chem 46: 5567-70 (2003)


Article DOI: 10.1021/jm034164c
BindingDB Entry DOI: 10.7270/Q2R78DNC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50368417
PNG
(CHEMBL1790887 | CHEMBL3349497)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H69N7O10/c1-11-26(6)35(39(55)47-34(25(4)5)40(56)58-10)48-38(54)31-18-15-19-49(31)23-32(50)28(21-27-16-13-12-14-17-27)44-37(53)30(22-33(43)51)45-36(52)29(20-24(2)3)46-41(57)59-42(7,8)9/h12-14,16-17,24-26,28-32,34-35,50H,11,15,18-23H2,1-10H3,(H2,43,51)(H,44,53)(H,45,52)(H,46,57)(H,47,55)(H,48,54)/t26-,28+,29+,30+,31?,32-,34+,35+/m1/s1
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66n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Binding affinity to HIV protease


J Med Chem 35: 3803-12 (1992)


Article DOI: 10.1021/jm00099a008
BindingDB Entry DOI: 10.7270/Q2348M0D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50023523
PNG
(2,2-Dimethyl-propionic acid 2-[2,4-bis-(2,2-dimeth...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
Show InChI InChI=1S/C33H42O9/c1-30(2,3)26(35)39-19-13-15-21(23(17-19)41-28(37)32(7,8)9)25(34)22-16-14-20(40-27(36)31(4,5)6)18-24(22)42-29(38)33(10,11)12/h13-18H,1-12H3
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68n/an/an/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Binding affinity towards human leukocyte elastase at 10e-8 M


J Med Chem 31: 1052-61 (1988)


Article DOI: 10.1021/jm00400a030
BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50023518
PNG
(2,4-Bis-(2,2-dimethyl-propionyloxy)-benzoic acid 5...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)c(OC(=O)C(C)(C)C)c1
Show InChI InChI=1S/C28H34O10/c1-26(2,3)23(31)36-16-10-11-18(20(13-16)37-24(32)27(4,5)6)22(30)35-14-17-12-19(29)21(15-34-17)38-25(33)28(7,8)9/h10-13,15H,14H2,1-9H3
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70n/an/an/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Binding affinity towards human leukocyte elastase at 10e-7 M


J Med Chem 31: 1052-61 (1988)


Article DOI: 10.1021/jm00400a030
BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
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