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BDBM50078088 (S)-3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-6-isopropyl-5,6-dihydro-pyran-2-one::CHEMBL37037

SMILES: CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1

InChI Key: InChIKey=ABQNHLNVRKLJGM-NMXAJACMSA-N

Data: 2 KI  1 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 = 50078088   
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)
BDBM50078088
PNG
((S)-3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-pheny...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3/t25?,28-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0900n/an/an/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against HIV protease at pH 6.2 was determined


Bioorg Med Chem Lett 9: 1481-6 (1999)


BindingDB Entry DOI: 10.7270/Q2668CC2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50078088
PNG
((S)-3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-pheny...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3/t25?,28-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0900n/an/an/an/an/an/a4.7n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated against human immunodeficiency virus type 1(HIV-1) protease at pH 4.7


Bioorg Med Chem Lett 9: 2019-24 (1999)


BindingDB Entry DOI: 10.7270/Q2PZ5814
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50078088
PNG
((S)-3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-pheny...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3/t25?,28-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1n/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated against human immunodeficiency virus type 1(HIV-1) protease at pH 6.2


Bioorg Med Chem Lett 9: 2019-24 (1999)


BindingDB Entry DOI: 10.7270/Q2PZ5814
More data for this
Ligand-Target Pair