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PDB code 3O9B

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HIV-1 protease (Wt)

  (88/99 = 89%)
(Human immunodeficiency virus)
BDBM112656
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C29H40N2O8S/c1-3-20(2)16-31(40(35,36)23-11-9-22(18-32)10-12-23)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-19-38-28-24(27)13-14-37-28/h4-12,20,24-28,32-33H,3,13-19H2,1-2H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1
PDB
MMDB

GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
0.000500 -70.2n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease M2

  (84/99 = 85%)
(Human immunodeficiency virus)
BDBM112656
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C29H40N2O8S/c1-3-20(2)16-31(40(35,36)23-11-9-22(18-32)10-12-23)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-19-38-28-24(27)13-14-37-28/h4-12,20,24-28,32-33H,3,13-19H2,1-2H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1
PDB
MMDB

GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
0.00400 -65.1n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output