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PubMed code 19954246

Compile data set for download or QSAR
Found 4 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
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480930
PNG
(CHEMBL584130 | KNI-814)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C |r|
Show InChI InChI=1S/C33H39N3O5S/c1-20-11-9-12-21(2)25(20)18-34-31(40)29-33(4,5)42-19-36(29)32(41)28(38)26(17-23-13-7-6-8-14-23)35-30(39)24-15-10-16-27(37)22(24)3/h6-16,26,28-29,37-38H,17-19H2,1-5H3,(H,34,40)(H,35,39)/t26-,28-,29+/m0/s1
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UniChem
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PubMed
 0.00240n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assay

J Med Chem 52: 7604-17 (2009)


Article DOI: 10.1021/jm9005115
BindingDB Entry DOI: 10.7270/Q2FR00F2
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM580
PNG
((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C |r|
Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1
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Similars
PDB
Article
PubMed
 0.0310n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assay

J Med Chem 52: 7604-17 (2009)


Article DOI: 10.1021/jm9005115
BindingDB Entry DOI: 10.7270/Q2FR00F2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480931
PNG
(CHEMBL575512 | KNI-1614)
Show SMILES CC(=C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C |r|
Show InChI InChI=1S/C28H35N3O5S/c1-17(2)15-29-26(35)24-28(4,5)37-16-31(24)27(36)23(33)21(14-19-10-7-6-8-11-19)30-25(34)20-12-9-13-22(32)18(20)3/h6-13,21,23-24,32-33H,1,14-16H2,2-5H3,(H,29,35)(H,30,34)/t21-,23-,24+/m0/s1
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PubMed
 0.190n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assay

J Med Chem 52: 7604-17 (2009)


Article DOI: 10.1021/jm9005115
BindingDB Entry DOI: 10.7270/Q2FR00F2
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480929
PNG
(CHEMBL573975 | KNI-1689)
Show SMILES CC(=C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cc(N)cc1C |r|
Show InChI InChI=1S/C30H40N4O5S/c1-18(2)15-32-28(37)27-30(5,6)40-17-34(27)29(38)25(36)23(14-21-10-8-7-9-11-21)33-24(35)16-39-26-19(3)12-22(31)13-20(26)4/h7-13,23,25,27,36H,1,14-17,31H2,2-6H3,(H,32,37)(H,33,35)/t23-,25-,27+/m0/s1
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 0.830n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assay

J Med Chem 52: 7604-17 (2009)


Article DOI: 10.1021/jm9005115
BindingDB Entry DOI: 10.7270/Q2FR00F2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%