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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Protease' and Ligand = 'BDBM50067593'   
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))
BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/s2
PDB

UniProtKB/TrEMBL

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DrugBank
KEGG
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
540n/an/an/an/an/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 57: 6266-72 (2014)


Article DOI: 10.1021/jm500402c
BindingDB Entry DOI: 10.7270/Q270836R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/s2
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 0.880n/an/an/an/an/a25



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)