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BDBM9145 (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}butyl]-4-{[5-(pyridin-2-yl)furan-2-yl]methyl}-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide::P3 biaryl pyridylfuran analog 6

SMILES: O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccccn2)C[C@H]1C(=O)NCC(F)(F)F

InChI Key: InChIKey=VJEYRJGOROCIKW-NKDCNHMZSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 9145   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9145
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-h...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccccn2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-28-13-14-34(52-28)30-11-6-7-15-42-30)16-17-46(31)20-27(47)19-26(18-25-8-2-1-3-9-25)36(49)44-35-29-10-4-5-12-33(29)51-23-32(35)48/h1-15,26-27,31-32,35,47-48H,16-24H2,(H,43,50)(H,44,49)/t26-,27+,31+,32-,35+/m1/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.0500n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 2573-6 (2003)


Article DOI: 10.1021/jm800200u
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant Q-60C


(Human immunodeficiency virus type 1)
BDBM9145
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-h...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccccn2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-28-13-14-34(52-28)30-11-6-7-15-42-30)16-17-46(31)20-27(47)19-26(18-25-8-2-1-3-9-25)36(49)44-35-29-10-4-5-12-33(29)51-23-32(35)48/h1-15,26-27,31-32,35,47-48H,16-24H2,(H,43,50)(H,44,49)/t26-,27+,31+,32-,35+/m1/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.400n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 2569-72 (2003)


Article DOI: 10.1021/jm8000949
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant V-18C


(Human immunodeficiency virus type 1)
BDBM9145
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-h...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccccn2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-28-13-14-34(52-28)30-11-6-7-15-42-30)16-17-46(31)20-27(47)19-26(18-25-8-2-1-3-9-25)36(49)44-35-29-10-4-5-12-33(29)51-23-32(35)48/h1-15,26-27,31-32,35,47-48H,16-24H2,(H,43,50)(H,44,49)/t26-,27+,31+,32-,35+/m1/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.700n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 2569-72 (2003)


Article DOI: 10.1021/jm8000949
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant K-60C


(Human immunodeficiency virus type 1)
BDBM9145
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-h...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccccn2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-28-13-14-34(52-28)30-11-6-7-15-42-30)16-17-46(31)20-27(47)19-26(18-25-8-2-1-3-9-25)36(49)44-35-29-10-4-5-12-33(29)51-23-32(35)48/h1-15,26-27,31-32,35,47-48H,16-24H2,(H,43,50)(H,44,49)/t26-,27+,31+,32-,35+/m1/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.5n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 2569-72 (2003)


Article DOI: 10.1021/jm8000949
More data for this
Ligand-Target Pair