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BDBM104106 MIT-2-KB-83 (KB-83)

SMILES: COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1

InChI Key: InChIKey=QMZQZXVEFMMDKK-RRPNLBNLSA-N

Data: 5 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 5 hits for monomerid = 104106   
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)
BDBM104106
PNG
(MIT-2-KB-83 (KB-83))
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1 |r|
Show InChI InChI=1S/C28H34N2O6S/c1-20(2)18-30(37(34,35)25-14-12-24(36-3)13-15-25)19-27(32)26(16-21-8-5-4-6-9-21)29-28(33)22-10-7-11-23(31)17-22/h4-15,17,20,26-27,31-32H,16,18-19H2,1-3H3,(H,29,33)/t26-,27+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
0.194n/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
3D
3D Structure (crystal)
HIV-1 protease M2


(Human immunodeficiency virus)
BDBM104106
PNG
(MIT-2-KB-83 (KB-83))
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1 |r|
Show InChI InChI=1S/C28H34N2O6S/c1-20(2)18-30(37(34,35)25-14-12-24(36-3)13-15-25)19-27(32)26(16-21-8-5-4-6-9-21)29-28(33)22-10-7-11-23(31)17-22/h4-15,17,20,26-27,31-32H,16,18-19H2,1-3H3,(H,29,33)/t26-,27+/m0/s1
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0.283n/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)
BDBM104106
PNG
(MIT-2-KB-83 (KB-83))
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1 |r|
Show InChI InChI=1S/C28H34N2O6S/c1-20(2)18-30(37(34,35)25-14-12-24(36-3)13-15-25)19-27(32)26(16-21-8-5-4-6-9-21)29-28(33)22-10-7-11-23(31)17-22/h4-15,17,20,26-27,31-32H,16,18-19H2,1-3H3,(H,29,33)/t26-,27+/m0/s1
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1.10n/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)
BDBM104106
PNG
(MIT-2-KB-83 (KB-83))
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1 |r|
Show InChI InChI=1S/C28H34N2O6S/c1-20(2)18-30(37(34,35)25-14-12-24(36-3)13-15-25)19-27(32)26(16-21-8-5-4-6-9-21)29-28(33)22-10-7-11-23(31)17-22/h4-15,17,20,26-27,31-32H,16,18-19H2,1-3H3,(H,29,33)/t26-,27+/m0/s1
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1.56n/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)
BDBM104106
PNG
(MIT-2-KB-83 (KB-83))
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1 |r|
Show InChI InChI=1S/C28H34N2O6S/c1-20(2)18-30(37(34,35)25-14-12-24(36-3)13-15-25)19-27(32)26(16-21-8-5-4-6-9-21)29-28(33)22-10-7-11-23(31)17-22/h4-15,17,20,26-27,31-32H,16,18-19H2,1-3H3,(H,29,33)/t26-,27+/m0/s1
PDB
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2.02n/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