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BDBM104103 N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(cyclohexylmethyl)amino]-2-hydroxy-1- (phenylmethyl)propyl]-3-hydroxy-benzamide (AF-72)

SMILES: O[C@H](CN(CC1CCCCC1)S(=O)(=O)c1ccc2ncsc2c1)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1

InChI Key: InChIKey=ZALSSBYFYBCJII-URLMMPGGSA-N

Data: 5 KI  6 EC50

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 11 hits for monomerid = 104103   
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)
BDBM104103
PNG
(N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(cyclohexy...)
Show SMILES O[C@H](CN(CC1CCCCC1)S(=O)(=O)c1ccc2ncsc2c1)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1
Show InChI InChI=1S/C31H35N3O5S2/c35-25-13-7-12-24(17-25)31(37)33-28(16-22-8-3-1-4-9-22)29(36)20-34(19-23-10-5-2-6-11-23)41(38,39)26-14-15-27-30(18-26)40-21-32-27/h1,3-4,7-9,12-15,17-18,21,23,28-29,35-36H,2,5-6,10-11,16,19-20H2,(H,33,37)/t28-,29+/m0/s1
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0.129n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease M2


(Human immunodeficiency virus)
BDBM104103
PNG
(N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(cyclohexy...)
Show SMILES O[C@H](CN(CC1CCCCC1)S(=O)(=O)c1ccc2ncsc2c1)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1
Show InChI InChI=1S/C31H35N3O5S2/c35-25-13-7-12-24(17-25)31(37)33-28(16-22-8-3-1-4-9-22)29(36)20-34(19-23-10-5-2-6-11-23)41(38,39)26-14-15-27-30(18-26)40-21-32-27/h1,3-4,7-9,12-15,17-18,21,23,28-29,35-36H,2,5-6,10-11,16,19-20H2,(H,33,37)/t28-,29+/m0/s1
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0.383n/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)

More data for this
Ligand-Target Pair
HIV-1 protease M1


(Human immunodeficiency virus)
BDBM104103
PNG
(N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(cyclohexy...)
Show SMILES O[C@H](CN(CC1CCCCC1)S(=O)(=O)c1ccc2ncsc2c1)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1
Show InChI InChI=1S/C31H35N3O5S2/c35-25-13-7-12-24(17-25)31(37)33-28(16-22-8-3-1-4-9-22)29(36)20-34(19-23-10-5-2-6-11-23)41(38,39)26-14-15-27-30(18-26)40-21-32-27/h1,3-4,7-9,12-15,17-18,21,23,28-29,35-36H,2,5-6,10-11,16,19-20H2,(H,33,37)/t28-,29+/m0/s1
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1.33n/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)

More data for this
Ligand-Target Pair
HIV-1 protease M3


(Human immunodeficiency virus)
BDBM104103
PNG
(N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(cyclohexy...)
Show SMILES O[C@H](CN(CC1CCCCC1)S(=O)(=O)c1ccc2ncsc2c1)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1
Show InChI InChI=1S/C31H35N3O5S2/c35-25-13-7-12-24(17-25)31(37)33-28(16-22-8-3-1-4-9-22)29(36)20-34(19-23-10-5-2-6-11-23)41(38,39)26-14-15-27-30(18-26)40-21-32-27/h1,3-4,7-9,12-15,17-18,21,23,28-29,35-36H,2,5-6,10-11,16,19-20H2,(H,33,37)/t28-,29+/m0/s1
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2.75n/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)

More data for this
Ligand-Target Pair
HIV-1 protease M4


(Human immunodeficiency virus)
BDBM104103
PNG
(N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(cyclohexy...)
Show SMILES O[C@H](CN(CC1CCCCC1)S(=O)(=O)c1ccc2ncsc2c1)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1
Show InChI InChI=1S/C31H35N3O5S2/c35-25-13-7-12-24(17-25)31(37)33-28(16-22-8-3-1-4-9-22)29(36)20-34(19-23-10-5-2-6-11-23)41(38,39)26-14-15-27-30(18-26)40-21-32-27/h1,3-4,7-9,12-15,17-18,21,23,28-29,35-36H,2,5-6,10-11,16,19-20H2,(H,33,37)/t28-,29+/m0/s1
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4.82n/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)

More data for this
Ligand-Target Pair
MDRC4


(Human immunodeficiency virus)
BDBM104103
PNG
(N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(cyclohexy...)
Show SMILES O[C@H](CN(CC1CCCCC1)S(=O)(=O)c1ccc2ncsc2c1)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1
Show InChI InChI=1S/C31H35N3O5S2/c35-25-13-7-12-24(17-25)31(37)33-28(16-22-8-3-1-4-9-22)29(36)20-34(19-23-10-5-2-6-11-23)41(38,39)26-14-15-27-30(18-26)40-21-32-27/h1,3-4,7-9,12-15,17-18,21,23,28-29,35-36H,2,5-6,10-11,16,19-20H2,(H,33,37)/t28-,29+/m0/s1
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n/an/an/an/a 165n/an/an/an/a



Massachusetts Institute of Technology



Assay Description
Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro...


ACS Chem Biol 8: 2433-41 (2013)

More data for this
Ligand-Target Pair
HIV WT-C pol protein (wild-type clade C)


(Human immunodeficiency virus)
BDBM104103
PNG
(N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(cyclohexy...)
Show SMILES O[C@H](CN(CC1CCCCC1)S(=O)(=O)c1ccc2ncsc2c1)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1
Show InChI InChI=1S/C31H35N3O5S2/c35-25-13-7-12-24(17-25)31(37)33-28(16-22-8-3-1-4-9-22)29(36)20-34(19-23-10-5-2-6-11-23)41(38,39)26-14-15-27-30(18-26)40-21-32-27/h1,3-4,7-9,12-15,17-18,21,23,28-29,35-36H,2,5-6,10-11,16,19-20H2,(H,33,37)/t28-,29+/m0/s1
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n/an/an/an/a 94.6n/an/an/an/a



Massachusetts Institute of Technology



Assay Description
Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro...


ACS Chem Biol 8: 2433-41 (2013)

More data for this
Ligand-Target Pair
HIV WT-B pol protein (wild-type clade B)


(Human immunodeficiency virus)
BDBM104103
PNG
(N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(cyclohexy...)
Show SMILES O[C@H](CN(CC1CCCCC1)S(=O)(=O)c1ccc2ncsc2c1)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1
Show InChI InChI=1S/C31H35N3O5S2/c35-25-13-7-12-24(17-25)31(37)33-28(16-22-8-3-1-4-9-22)29(36)20-34(19-23-10-5-2-6-11-23)41(38,39)26-14-15-27-30(18-26)40-21-32-27/h1,3-4,7-9,12-15,17-18,21,23,28-29,35-36H,2,5-6,10-11,16,19-20H2,(H,33,37)/t28-,29+/m0/s1
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n/an/an/an/a 37.9n/an/an/an/a



Massachusetts Institute of Technology



Assay Description
Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro...


ACS Chem Biol 8: 2433-41 (2013)

More data for this
Ligand-Target Pair
HIV WT-A pol protein (wild-type clade A)


(Human immunodeficiency virus)
BDBM104103
PNG
(N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(cyclohexy...)
Show SMILES O[C@H](CN(CC1CCCCC1)S(=O)(=O)c1ccc2ncsc2c1)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1
Show InChI InChI=1S/C31H35N3O5S2/c35-25-13-7-12-24(17-25)31(37)33-28(16-22-8-3-1-4-9-22)29(36)20-34(19-23-10-5-2-6-11-23)41(38,39)26-14-15-27-30(18-26)40-21-32-27/h1,3-4,7-9,12-15,17-18,21,23,28-29,35-36H,2,5-6,10-11,16,19-20H2,(H,33,37)/t28-,29+/m0/s1
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n/an/an/an/a 48.6n/an/an/an/a



Massachusetts Institute of Technology



Assay Description
Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro...


ACS Chem Biol 8: 2433-41 (2013)

More data for this
Ligand-Target Pair
MDR1


(Human immunodeficiency virus)
BDBM104103
PNG
(N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(cyclohexy...)
Show SMILES O[C@H](CN(CC1CCCCC1)S(=O)(=O)c1ccc2ncsc2c1)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1
Show InChI InChI=1S/C31H35N3O5S2/c35-25-13-7-12-24(17-25)31(37)33-28(16-22-8-3-1-4-9-22)29(36)20-34(19-23-10-5-2-6-11-23)41(38,39)26-14-15-27-30(18-26)40-21-32-27/h1,3-4,7-9,12-15,17-18,21,23,28-29,35-36H,2,5-6,10-11,16,19-20H2,(H,33,37)/t28-,29+/m0/s1
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n/an/an/an/a 99.1n/an/an/an/a



Massachusetts Institute of Technology



Assay Description
Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro...


ACS Chem Biol 8: 2433-41 (2013)

More data for this
Ligand-Target Pair
HIV-1 isolate WT-control pol protein (CNDO control strain)


(Human immunodeficiency virus)
BDBM104103
PNG
(N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(cyclohexy...)
Show SMILES O[C@H](CN(CC1CCCCC1)S(=O)(=O)c1ccc2ncsc2c1)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1
Show InChI InChI=1S/C31H35N3O5S2/c35-25-13-7-12-24(17-25)31(37)33-28(16-22-8-3-1-4-9-22)29(36)20-34(19-23-10-5-2-6-11-23)41(38,39)26-14-15-27-30(18-26)40-21-32-27/h1,3-4,7-9,12-15,17-18,21,23,28-29,35-36H,2,5-6,10-11,16,19-20H2,(H,33,37)/t28-,29+/m0/s1
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n/an/an/an/a 63.7n/an/an/an/a



Massachusetts Institute of Technology



Assay Description
Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro...


ACS Chem Biol 8: 2433-41 (2013)

More data for this
Ligand-Target Pair