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BDBM104110 3-Hydroxy-N-[(1S,2R)-2-hydroxy-3-[[[5-(5-isoxazolyl)-2-thienyl]sulfonyl](2- methylbutyl)amino]-1-(phenylmethyl)propyl]-benzamide (AF-80)

SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc(s1)-c1ccno1

InChI Key: InChIKey=YMMHVVLAGFSMTG-BJKOFHAPSA-N

Data: 4 KI

PDB links: 1 PDB ID matches this monomer.

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 = 104110   
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 M2


(Human immunodeficiency virus)
BDBM104110
PNG
(3-Hydroxy-N-[(1S,2R)-2-hydroxy-3-[[[5-(5-isoxazoly...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc(s1)-c1ccno1 |r|
Show InChI InChI=1S/C28H31N3O6S2/c1-19(2)17-31(39(35,36)27-12-11-26(38-27)25-13-14-29-37-25)18-24(33)23(15-20-7-4-3-5-8-20)30-28(34)21-9-6-10-22(32)16-21/h3-14,16,19,23-24,32-33H,15,17-18H2,1-2H3,(H,30,34)/t23-,24+/m0/s1
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1.26n/an/an/an/an/an/an/an/a



Massachusetts Institute of Technology



Assay Description
HIV protease inhibitor activities were determined by fluorescence resonance energy transfer (FRET) method. Protease substrate, Arg-Glu-(EDANS)-Ser-G...


ACS Chem Biol 8: 2433-41 (2013)


Article DOI: 10.1021/cb400468c
More data for this
Ligand-Target Pair
HIV-1 protease M3


(Human immunodeficiency virus)
BDBM104110
PNG
(3-Hydroxy-N-[(1S,2R)-2-hydroxy-3-[[[5-(5-isoxazoly...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc(s1)-c1ccno1 |r|
Show InChI InChI=1S/C28H31N3O6S2/c1-19(2)17-31(39(35,36)27-12-11-26(38-27)25-13-14-29-37-25)18-24(33)23(15-20-7-4-3-5-8-20)30-28(34)21-9-6-10-22(32)16-21/h3-14,16,19,23-24,32-33H,15,17-18H2,1-2H3,(H,30,34)/t23-,24+/m0/s1
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10.5n/an/an/an/an/an/an/an/a



Massachusetts Institute of Technology



Assay Description
HIV protease inhibitor activities were determined by fluorescence resonance energy transfer (FRET) method. Protease substrate, Arg-Glu-(EDANS)-Ser-G...


ACS Chem Biol 8: 2433-41 (2013)


Article DOI: 10.1021/cb400468c
More data for this
Ligand-Target Pair
HIV-1 protease M4


(Human immunodeficiency virus)
BDBM104110
PNG
(3-Hydroxy-N-[(1S,2R)-2-hydroxy-3-[[[5-(5-isoxazoly...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc(s1)-c1ccno1 |r|
Show InChI InChI=1S/C28H31N3O6S2/c1-19(2)17-31(39(35,36)27-12-11-26(38-27)25-13-14-29-37-25)18-24(33)23(15-20-7-4-3-5-8-20)30-28(34)21-9-6-10-22(32)16-21/h3-14,16,19,23-24,32-33H,15,17-18H2,1-2H3,(H,30,34)/t23-,24+/m0/s1
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13.5n/an/an/an/an/an/an/an/a



Massachusetts Institute of Technology



Assay Description
HIV protease inhibitor activities were determined by fluorescence resonance energy transfer (FRET) method. Protease substrate, Arg-Glu-(EDANS)-Ser-G...


ACS Chem Biol 8: 2433-41 (2013)


Article DOI: 10.1021/cb400468c
More data for this
Ligand-Target Pair
HIV-1 protease M1


(Human immunodeficiency virus)
BDBM104110
PNG
(3-Hydroxy-N-[(1S,2R)-2-hydroxy-3-[[[5-(5-isoxazoly...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc(s1)-c1ccno1 |r|
Show InChI InChI=1S/C28H31N3O6S2/c1-19(2)17-31(39(35,36)27-12-11-26(38-27)25-13-14-29-37-25)18-24(33)23(15-20-7-4-3-5-8-20)30-28(34)21-9-6-10-22(32)16-21/h3-14,16,19,23-24,32-33H,15,17-18H2,1-2H3,(H,30,34)/t23-,24+/m0/s1
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28.1n/an/an/an/an/an/an/an/a



Massachusetts Institute of Technology



Assay Description
HIV protease inhibitor activities were determined by fluorescence resonance energy transfer (FRET) method. Protease substrate, Arg-Glu-(EDANS)-Ser-G...


ACS Chem Biol 8: 2433-41 (2013)


Article DOI: 10.1021/cb400468c
More data for this
Ligand-Target Pair