new BindingDB logo
myBDB logout

BDBM50127970 3-[(1R,4S)-2-Hydroxy-4-((1S,2R)-2-hydroxy-indan-1-ylcarbamoyl)-5-phenyl-pentanoyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid 2,6-dimethyl-benzylamide::CHEMBL298189

SMILES: Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12

InChI Key: InChIKey=PLNSJJUTQRVZIK-GIMGQEMRSA-N

Data: 3 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 3 hits for monomerid = 50127970   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50127970
PNG
(3-[(1R,4S)-2-Hydroxy-4-((1S,2R)-2-hydroxy-indan-1-...)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H43N3O5S/c1-22-11-10-12-23(2)28(22)20-37-34(43)32-36(3,4)45-21-39(32)35(44)30(41)19-26(17-24-13-6-5-7-14-24)33(42)38-31-27-16-9-8-15-25(27)18-29(31)40/h5-16,26,29-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t26-,29-,30+,31+,32-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.0620n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV protease of HIV K-60C mutant strain


Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50127970
PNG
(3-[(1R,4S)-2-Hydroxy-4-((1S,2R)-2-hydroxy-indan-1-...)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H43N3O5S/c1-22-11-10-12-23(2)28(22)20-37-34(43)32-36(3,4)45-21-39(32)35(44)30(41)19-26(17-24-13-6-5-7-14-24)33(42)38-31-27-16-9-8-15-25(27)18-29(31)40/h5-16,26,29-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t26-,29-,30+,31+,32-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.0620n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV protease


Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50127970
PNG
(3-[(1R,4S)-2-Hydroxy-4-((1S,2R)-2-hydroxy-indan-1-...)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H43N3O5S/c1-22-11-10-12-23(2)28(22)20-37-34(43)32-36(3,4)45-21-39(32)35(44)30(41)19-26(17-24-13-6-5-7-14-24)33(42)38-31-27-16-9-8-15-25(27)18-29(31)40/h5-16,26,29-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t26-,29-,30+,31+,32-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.0400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV protease of HIV V-18C mutant strain


Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair