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PubMed code 8230097

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
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)
BDBM50041945
PNG
(1N-ethyl-2-benzylcarboxamido-2-[4-{2-[2-benzylcarb...)
Show SMILES CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1NC(C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C38H54N8O6S2/c1-7-39-31(49)27(43-25(47)21-23-15-11-9-12-16-23)35-45-29(37(3,4)53-35)33(51)41-19-20-42-34(52)30-38(5,6)54-36(46-30)28(32(50)40-8-2)44-26(48)22-24-17-13-10-14-18-24/h9-18,27-30,35-36,45-46H,7-8,19-22H2,1-6H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)/t27-,28-,29+,30?,35-,36-/m1/s1
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Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease


J Med Chem 36: 3113-9 (1993)


Article DOI: 10.1021/jm00073a010
BindingDB Entry DOI: 10.7270/Q2057F0C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50041946
PNG
(1N-(2,2,2-trifluoroethyl)-2-benzylcarboxamido-2-[4...)
Show SMILES CC1(C)S[C@@H](NC1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(F)(F)F)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(F)(F)F
Show InChI InChI=1S/C38H48F6N8O6S2/c1-35(2)27(51-33(59-35)25(29(55)47-19-37(39,40)41)49-23(53)17-21-11-7-5-8-12-21)31(57)45-15-16-46-32(58)28-36(3,4)60-34(52-28)26(30(56)48-20-38(42,43)44)50-24(54)18-22-13-9-6-10-14-22/h5-14,25-28,33-34,51-52H,15-20H2,1-4H3,(H,45,57)(H,46,58)(H,47,55)(H,48,56)(H,49,53)(H,50,54)/t25-,26-,27+,28?,33-,34-/m1/s1
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UniProtKB/TrEMBL

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Article
PubMed
n/an/a 4.40n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease


J Med Chem 36: 3113-9 (1993)


Article DOI: 10.1021/jm00073a010
BindingDB Entry DOI: 10.7270/Q2057F0C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50041944
PNG
(1N-benzyl-2-[4-{3-[2-benzylcarbamoyl(benzylcarboxa...)
Show SMILES CC1(C)S[C@@H](NC1C(=O)NCC(O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C49H60N8O7S2/c1-48(2)40(56-46(65-48)38(42(61)50-27-33-21-13-7-14-22-33)54-36(59)25-31-17-9-5-10-18-31)44(63)52-29-35(58)30-53-45(64)41-49(3,4)66-47(57-41)39(43(62)51-28-34-23-15-8-16-24-34)55-37(60)26-32-19-11-6-12-20-32/h5-24,35,38-41,46-47,56-58H,25-30H2,1-4H3,(H,50,61)(H,51,62)(H,52,63)(H,53,64)(H,54,59)(H,55,60)/t35?,38-,39-,40+,41?,46-,47-/m1/s1
PDB
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PubMed
n/an/a 5n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease


J Med Chem 36: 3113-9 (1993)


Article DOI: 10.1021/jm00073a010
BindingDB Entry DOI: 10.7270/Q2057F0C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50041949
PNG
(4N-{2-[5-ethylcarbamoyl(5-methyl-3-phenyl-4-isoxaz...)
Show SMILES CCNC(=O)[C@@H](NC(=O)c1c(C)onc1-c1ccccc1)[C@@H]1NC(C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2c(C)onc2-c2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C44H56N10O8S2/c1-9-45-37(57)31(49-35(55)27-23(3)61-53-29(27)25-17-13-11-14-18-25)41-51-33(43(5,6)63-41)39(59)47-21-22-48-40(60)34-44(7,8)64-42(52-34)32(38(58)46-10-2)50-36(56)28-24(4)62-54-30(28)26-19-15-12-16-20-26/h11-20,31-34,41-42,51-52H,9-10,21-22H2,1-8H3,(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,55)(H,50,56)/t31-,32-,33+,34?,41-,42-/m1/s1
PDB
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UniProtKB/TrEMBL

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UniChem

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Article
PubMed
n/an/a 5.40n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease


J Med Chem 36: 3113-9 (1993)


Article DOI: 10.1021/jm00073a010
BindingDB Entry DOI: 10.7270/Q2057F0C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50041948
PNG
(4N-{2-[5-ethylcarbamoyl(2-phenylphenylcarboxamido)...)
Show SMILES CCNC(=O)[C@@H](NC(=O)c1ccccc1-c1ccccc1)[C@@H]1NC(C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C48H58N8O6S2/c1-7-49-41(59)35(53-39(57)33-25-17-15-23-31(33)29-19-11-9-12-20-29)45-55-37(47(3,4)63-45)43(61)51-27-28-52-44(62)38-48(5,6)64-46(56-38)36(42(60)50-8-2)54-40(58)34-26-18-16-24-32(34)30-21-13-10-14-22-30/h9-26,35-38,45-46,55-56H,7-8,27-28H2,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)/t35-,36-,37+,38?,45-,46-/m1/s1
PDB
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UniProtKB/TrEMBL

B.MOAD
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PC sid
UniChem

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Article
PubMed
n/an/a 9.90n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease


J Med Chem 36: 3113-9 (1993)


Article DOI: 10.1021/jm00073a010
BindingDB Entry DOI: 10.7270/Q2057F0C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50041947
PNG
(4N-{2-[5-ethylcarbamoyl(phenylcarboxamido)methyl-2...)
Show SMILES CCNC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]1NC(C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C36H50N8O6S2/c1-7-37-29(47)23(41-27(45)21-15-11-9-12-16-21)33-43-25(35(3,4)51-33)31(49)39-19-20-40-32(50)26-36(5,6)52-34(44-26)24(30(48)38-8-2)42-28(46)22-17-13-10-14-18-22/h9-18,23-26,33-34,43-44H,7-8,19-20H2,1-6H3,(H,37,47)(H,38,48)(H,39,49)(H,40,50)(H,41,45)(H,42,46)/t23-,24-,25+,26?,33-,34-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 390n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease


J Med Chem 36: 3113-9 (1993)


Article DOI: 10.1021/jm00073a010
BindingDB Entry DOI: 10.7270/Q2057F0C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50041950
PNG
(1N-benzyl-2-[4-{3-[2-benzylcarbamoyl(benzylcarboxa...)
Show SMILES CC1(C)S[C@@H](NC1C(=O)NCCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C49H60N8O6S2/c1-48(2)40(56-46(64-48)38(42(60)52-30-34-22-13-7-14-23-34)54-36(58)28-32-18-9-5-10-19-32)44(62)50-26-17-27-51-45(63)41-49(3,4)65-47(57-41)39(43(61)53-31-35-24-15-8-16-25-35)55-37(59)29-33-20-11-6-12-21-33/h5-16,18-25,38-41,46-47,56-57H,17,26-31H2,1-4H3,(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H,54,58)(H,55,59)/t38-,39-,40+,41?,46-,47-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 540n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease


J Med Chem 36: 3113-9 (1993)


Article DOI: 10.1021/jm00073a010
BindingDB Entry DOI: 10.7270/Q2057F0C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%