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PDB code 2HB3

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
HIV-1 Protease

  (99/99 = 100%)
(Human immunodeficiency virus type 1)
BDBM13925
PNG
((3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl ...)
Show SMILES [H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1 |r|
Show InChI InChI=1/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/s2
PDB
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PC cid
PC sid
PDB
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PDB
Article
PubMed
0.00450 -64.8n/an/an/an/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 49: 5252-61 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 2 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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
HIV-1 Protease

  (99/99 = 100%)
(Human immunodeficiency virus type 1)
BDBM13924
PNG
((3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl ...)
Show SMILES [H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1/C28H39N3O6S/c1-19(2)17-31(38(34,35)24-10-8-22(29)9-11-24)18-26(32)25(14-20-6-4-3-5-7-20)30-28(33)37-23-15-21-12-13-36-27(21)16-23/h3-11,19,21,23,25-27,32H,12-18,29H2,1-2H3,(H,30,33)/t21-,23+,25-,26+,27+/s2
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


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AffyNet 
Article
PubMed
0.140 -56.2n/an/an/an/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 49: 5252-61 (2006)

More data for this
Ligand-Target Pair
HIV-1 Protease

  (99/99 = 100%)
(Human immunodeficiency virus type 1)
BDBM13926
PNG
((2R,3aR,6aS)-octahydropentalen-2-yl N-[(2S,3R)-3-h...)
Show SMILES [H][C@]1(C[C@]2([H])CCC[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1 |r|
Show InChI InChI=1/C30H42N2O6S/c1-21(2)18-32(39(36,37)27-13-11-23(20-33)12-14-27)19-29(34)28(15-22-7-4-3-5-8-22)31-30(35)38-26-16-24-9-6-10-25(24)17-26/h3-5,7-8,11-14,21,24-26,28-29,33-34H,6,9-10,15-20H2,1-2H3,(H,31,35)/t24-,25+,26+,28-,29+/s2
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
5.30 -47.2n/an/an/an/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 49: 5252-61 (2006)

More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

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