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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Human immunodeficiency virus type 1 protease' and Ligand = 'BDBM50366545'   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366545
PNG
(CHEMBL1790834)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCC#CCCCCCC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C77H114N14O20/c1-9-45(6)64(73(105)90-66(47(8)94)75(107)85-54(37-44(4)5)69(101)87-57(77(110)111)39-49-41-80-51-29-24-23-28-50(49)51)88-67(99)52(33-34-60(78)95)82-72(104)59-30-25-35-91(59)63(98)32-22-17-15-13-11-10-12-14-16-21-31-62(97)81-58(42-92)71(103)89-65(46(7)93)74(106)84-53(36-43(2)3)68(100)83-55(40-61(79)96)70(102)86-56(76(108)109)38-48-26-19-18-20-27-48/h18-20,23-24,26-29,41,43-47,52-59,64-66,80,92-94H,9,12-17,21-22,25,30-40,42H2,1-8H3,(H2,78,95)(H2,79,96)(H,81,97)(H,82,104)(H,83,100)(H,84,106)(H,85,107)(H,86,102)(H,87,101)(H,88,99)(H,89,103)(H,90,105)(H,108,109)(H,110,111)/t45-,46-,47+,52-,53+,54-,55+,56+,57-,58+,59-,64-,65+,66-/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.10E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorogenic substrate assay


Bioorg Med Chem Lett 8: 3281-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00595-2
BindingDB Entry DOI: 10.7270/Q2KW5GH8
More data for this
Ligand-Target Pair