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PubMed code 1635054

Compile data set for download or QSAR
Found 17 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)
BDBM50006828
PNG
(2-(2-{[1-(3-{2-[2-(2-Amino-3-hydroxy-propionylamin...)
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](N)CO)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C40H66N8O10/c1-8-24(6)34(39(56)46-33(23(4)5)40(57)58-7)47-38(55)30-15-12-16-48(30)20-31(50)27(18-25-13-10-9-11-14-25)43-37(54)29(19-32(42)51)45-36(53)28(17-22(2)3)44-35(52)26(41)21-49/h9-11,13-14,22-24,26-31,33-34,49-50H,8,12,15-21,41H2,1-7H3,(H2,42,51)(H,43,54)(H,44,52)(H,45,53)(H,46,56)(H,47,55)/t24-,26-,27+,28-,29-,30+,31+,33-,34-/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV-Protease, using a peptide hydrolysis assay


Citation and Details
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 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
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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n/an/a 0.340n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV protease, using a peptide hydrolysis assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM881
PNG
(L-685,434 derivative | L-689,502 | N-(2(R)-Hydroxy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H51N3O7/c1-39(2,3)49-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)48-22-19-42-17-20-47-21-18-42/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
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n/an/a 0.450n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV protease, using a peptide hydrolysis assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50006829
PNG
(CHEMBL315253 | N*1*-{1-Benzyl-2-hydroxy-3-[1-(2-hy...)
Show SMILES NC(=O)CC(NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C42H44N6O6/c43-38(51)24-35(47-40(52)32-20-19-28-15-8-10-18-31(28)45-32)42(54)46-33(21-26-11-3-1-4-12-26)37(50)25-44-34(22-27-13-5-2-6-14-27)41(53)48-39-30-17-9-7-16-29(30)23-36(39)49/h1-20,33-37,39,44,49-50H,21-25H2,(H2,43,51)(H,46,54)(H,47,52)(H,48,53)/t33-,34-,35?,36+,37+,39?/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV-Protease, using a peptide hydrolysis assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50283119
PNG
(CHEMBL69604 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(1R,2...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H41N3O5/c1-33(2,3)41-32(40)35-26(18-22-12-6-4-7-13-22)29(38)21-34-27(19-23-14-8-5-9-15-23)31(39)36-30-25-17-11-10-16-24(25)20-28(30)37/h4-17,26-30,34,37-38H,18-21H2,1-3H3,(H,35,40)(H,36,39)/t26-,27-,28+,29+,30-/m0/s1
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n/an/a 252n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV protease, using a peptide hydrolysis assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50006834
PNG
((1-{1-Benzyl-2-hydroxy-3-[1-(2-hydroxy-indan-1-ylc...)
Show SMILES CC(C)(C)OC(=O)NC(CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)CN[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C37H47N5O7/c1-37(2,3)49-36(48)41-29(21-32(38)45)35(47)40-27(18-23-12-6-4-7-13-23)31(44)22-39-28(19-24-14-8-5-9-15-24)34(46)42-33-26-17-11-10-16-25(26)20-30(33)43/h4-17,27-31,33,39,43-44H,18-22H2,1-3H3,(H2,38,45)(H,40,47)(H,41,48)(H,42,46)/t27-,28-,29?,30+,31?,33?/m0/s1
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n/an/a 295n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV-Protease, using a peptide hydrolysis assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50006826
PNG
(2-Amino-N*1*-{1-benzyl-2-hydroxy-3-[1-(2-hydroxy-i...)
Show SMILES NC(CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C32H39N5O5/c33-24(18-29(34)40)31(41)36-25(15-20-9-3-1-4-10-20)28(39)19-35-26(16-21-11-5-2-6-12-21)32(42)37-30-23-14-8-7-13-22(23)17-27(30)38/h1-14,24-28,30,35,38-39H,15-19,33H2,(H2,34,40)(H,36,41)(H,37,42)/t24?,25-,26-,27+,28+,30?/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV-Protease, using a peptide hydrolysis assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50006824
PNG
(CHEMBL82338 | [(1S,2R)-1-Benzyl-3-((3S,4aS,8aS)-3-...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C29H47N3O4/c1-28(2,3)31-26(34)24-17-21-14-10-11-15-22(21)18-32(24)19-25(33)23(16-20-12-8-7-9-13-20)30-27(35)36-29(4,5)6/h7-9,12-13,21-25,33H,10-11,14-19H2,1-6H3,(H,30,35)(H,31,34)/t21-,22+,23-,24-,25+/m0/s1
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n/an/a>3.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV-Protease, using a peptide hydrolysis assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50006831
PNG
(CHEMBL316216 | {1-Benzyl-2-hydroxy-3-[3-(2-hydroxy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC1C(O)Cc2ccccc12
Show InChI InChI=1S/C34H47N3O5/c1-34(2,3)42-33(41)35-27(17-22-11-5-4-6-12-22)30(39)21-37-20-25-15-8-7-13-23(25)18-28(37)32(40)36-31-26-16-10-9-14-24(26)19-29(31)38/h4-6,9-12,14,16,23,25,27-31,38-39H,7-8,13,15,17-21H2,1-3H3,(H,35,41)(H,36,40)/t23-,25+,27-,28-,29?,30+,31?/m0/s1
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n/an/a>3.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV-Protease, using a peptide hydrolysis assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50406675
PNG
(CHEMBL2114201)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H41N3O5/c1-33(2,3)41-32(40)35-26(18-22-12-6-4-7-13-22)29(38)21-34-27(19-23-14-8-5-9-15-23)31(39)36-30-25-17-11-10-16-24(25)20-28(30)37/h4-17,26-30,34,37-38H,18-21H2,1-3H3,(H,35,40)(H,36,39)/t26-,27-,28+,29-,30-/m0/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV protease, using a peptide hydrolysis assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50406677
PNG
(CHEMBL2114200)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H41N3O5/c1-33(2,3)41-32(40)35-26(18-22-12-6-4-7-13-22)29(38)21-34-27(19-23-14-8-5-9-15-23)31(39)36-30-25-17-11-10-16-24(25)20-28(30)37/h4-17,26-30,34,37-38H,18-21H2,1-3H3,(H,35,40)(H,36,39)/t26-,27+,28+,29+,30-/m0/s1
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n/an/a 7.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV protease, using a peptide hydrolysis assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50406676
PNG
(CHEMBL2115206)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C(O)c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H41N3O6/c1-33(2,3)42-32(41)35-25(18-21-12-6-4-7-13-21)27(38)20-34-29(30(39)22-14-8-5-9-15-22)31(40)36-28-24-17-11-10-16-23(24)19-26(28)37/h4-17,25-30,34,37-39H,18-20H2,1-3H3,(H,35,41)(H,36,40)/t25-,26+,27+,28-,29?,30?/m0/s1
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n/an/a 8.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV protease, using a peptide hydrolysis assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50406676
PNG
(CHEMBL2115206)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C(O)c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H41N3O6/c1-33(2,3)42-32(41)35-25(18-21-12-6-4-7-13-21)27(38)20-34-29(30(39)22-14-8-5-9-15-22)31(40)36-28-24-17-11-10-16-23(24)19-26(28)37/h4-17,25-30,34,37-39H,18-20H2,1-3H3,(H,35,41)(H,36,40)/t25-,26+,27+,28-,29?,30?/m0/s1
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n/an/a 8.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV protease, using a peptide hydrolysis assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50406678
PNG
(CHEMBL2115205)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H41N3O5/c1-33(2,3)41-32(40)35-26(18-22-12-6-4-7-13-22)29(38)21-34-27(19-23-14-8-5-9-15-23)31(39)36-30-25-17-11-10-16-24(25)20-28(30)37/h4-17,26-30,34,37-38H,18-21H2,1-3H3,(H,35,40)(H,36,39)/t26-,27+,28+,29-,30-/m0/s1
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n/an/a 2.34E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV protease, using a peptide hydrolysis assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50006825
PNG
(CHEMBL431023 | {1-Benzyl-2-hydroxy-3-[1-(2-hydroxy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)CNC(Cc1ccccc1)C(=O)NC(CO)c1ccccc1
Show InChI InChI=1S/C32H41N3O5/c1-32(2,3)40-31(39)35-26(19-23-13-7-4-8-14-23)29(37)21-33-27(20-24-15-9-5-10-16-24)30(38)34-28(22-36)25-17-11-6-12-18-25/h4-18,26-29,33,36-37H,19-22H2,1-3H3,(H,34,38)(H,35,39)/t26-,27?,28?,29?/m0/s1
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n/an/a 3.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV protease, using a peptide hydrolysis assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50006835
PNG
(2-(3-Amino-2-hydroxy-4-phenyl-butylamino)-N-(2-hyd...)
Show SMILES N[C@@H](Cc1ccccc1)C(O)CN[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C28H33N3O3/c29-23(15-19-9-3-1-4-10-19)26(33)18-30-24(16-20-11-5-2-6-12-20)28(34)31-27-22-14-8-7-13-21(22)17-25(27)32/h1-14,23-27,30,32-33H,15-18,29H2,(H,31,34)/t23-,24-,25+,26?,27?/m0/s1
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n/an/a 6.30E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV-Protease, using a peptide hydrolysis assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50006832
PNG
(CHEMBL313993 | [1-Benzyl-3-(1-tert-butylcarbamoyl-...)
Show SMILES CC(C)(C)NC(=O)C(Cc1ccccc1)NCC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C28H41N3O4/c1-27(2,3)31-25(33)23(18-21-15-11-8-12-16-21)29-19-24(32)22(17-20-13-9-7-10-14-20)30-26(34)35-28(4,5)6/h7-16,22-24,29,32H,17-19H2,1-6H3,(H,30,34)(H,31,33)/t22-,23?,24?/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of HIV-Protease, using a peptide hydrolysis assay


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%