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BDBM104101 MIT-2-AD-93 (AD-93)

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

InChI Key: InChIKey=OIOKJSPMDFSKEA-SQMFLSJESA-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 = 104101   
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)
BDBM104101
PNG
(MIT-2-AD-93 (AD-93))
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C29H33N3O5S2/c1-3-20(2)17-32(39(36,37)24-12-13-25-28(16-24)38-19-30-25)18-27(34)26(14-21-8-5-4-6-9-21)31-29(35)22-10-7-11-23(33)15-22/h4-13,15-16,19-20,26-27,33-34H,3,14,17-18H2,1-2H3,(H,31,35)/t20-,26-,27+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
0.0460n/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)
BDBM104101
PNG
(MIT-2-AD-93 (AD-93))
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C29H33N3O5S2/c1-3-20(2)17-32(39(36,37)24-12-13-25-28(16-24)38-19-30-25)18-27(34)26(14-21-8-5-4-6-9-21)31-29(35)22-10-7-11-23(33)15-22/h4-13,15-16,19-20,26-27,33-34H,3,14,17-18H2,1-2H3,(H,31,35)/t20-,26-,27+/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
0.905n/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)
BDBM104101
PNG
(MIT-2-AD-93 (AD-93))
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C29H33N3O5S2/c1-3-20(2)17-32(39(36,37)24-12-13-25-28(16-24)38-19-30-25)18-27(34)26(14-21-8-5-4-6-9-21)31-29(35)22-10-7-11-23(33)15-22/h4-13,15-16,19-20,26-27,33-34H,3,14,17-18H2,1-2H3,(H,31,35)/t20-,26-,27+/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
1.71n/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)
BDBM104101
PNG
(MIT-2-AD-93 (AD-93))
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C29H33N3O5S2/c1-3-20(2)17-32(39(36,37)24-12-13-25-28(16-24)38-19-30-25)18-27(34)26(14-21-8-5-4-6-9-21)31-29(35)22-10-7-11-23(33)15-22/h4-13,15-16,19-20,26-27,33-34H,3,14,17-18H2,1-2H3,(H,31,35)/t20-,26-,27+/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
1.92n/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