BDBM198 (2S)-N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2S)-3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]-3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide::A-76928::JMC51852 Inhibitor PP

SMILES CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H]([C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4

InChI Key InChIKey=QPVWMQXBTCSLCB-UHFFFAOYSA-N

Data  3 KI  1 IC50  1 Kd

PDB links: 2 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 198   

TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Harvard University

Curated by ChEMBL
LigandPNGBDBM198(JMC51852 Inhibitor PP | (2S)-N-[(2S,3S,4S,5S)-3,4-...)
Affinity DataKd:  0.0759nMAssay Description:Affinity for HIV ProteaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/22/2020
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetProtease(Human immunodeficiency virus type 1)
Universidade Federal De Lavras

Curated by ChEMBL
LigandPNGBDBM198(JMC51852 Inhibitor PP | (2S)-N-[(2S,3S,4S,5S)-3,4-...)
Affinity DataIC50: 15nMAssay Description:Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activityMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/27/2020
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Nci-Fcrdc

LigandPNGBDBM198(JMC51852 Inhibitor PP | (2S)-N-[(2S,3S,4S,5S)-3,4-...)
Affinity DataKi:  0.0110nM ΔG°:  -15.2kcal/molepH: 4.7 T: 2°CAssay Description:HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/8/2002
Entry Details Article
PDB3D3D Structure (crystal)
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Universidad De Santiago De Compostela

LigandPNGBDBM198(JMC51852 Inhibitor PP | (2S)-N-[(2S,3S,4S,5S)-3,4-...)
Affinity DataKi:  1.30nM ΔG°:  -12.6kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
In Depth
Date in BDB:
3/16/2008
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetDimer of Gag-Pol polyprotein [489-587,V571A](Human immunodeficiency virus type 1)
Universidad De Santiago De Compostela

LigandPNGBDBM198(JMC51852 Inhibitor PP | (2S)-N-[(2S,3S,4S,5S)-3,4-...)
Affinity DataKi:  9nM ΔG°:  -11.4kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
In Depth
Date in BDB:
3/16/2008
Entry Details Article
PubMedPDB3D3D Structure (crystal)