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PubMed code 26356253

Compile data set for download or QSAR
Found 2 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))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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MCE
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PC cid
PC sid
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PDB
Article
PubMed
n/an/an/a 0.0160n/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 protease


J Med Chem 59: 4171-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00886
BindingDB Entry DOI: 10.7270/Q26T0PKN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50180655
PNG
(A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 0.00130n/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 protease


J Med Chem 59: 4171-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00886
BindingDB Entry DOI: 10.7270/Q26T0PKN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%