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BDBM50009242 CHEMBL48565::{(S)-1-[(1S,2S,3R,4S)-1-Benzyl-4-((S)-2-benzyloxycarbonylamino-3-methyl-butyrylamino)-2,3-dihydroxy-5-phenyl-pentylcarbamoyl]-2-methyl-propyl}-carbamic acid benzyl ester::{1-[1-Benzyl-4-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-2,3-dihydroxy-5-phenyl-pentylcarbamoyl]-2-methyl-propyl}-carbamic acid benzyl ester

SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C

InChI Key: InChIKey=TZRRVSCDIPHXHN-BYAJYZPISA-N

Data: 2 KI  2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50009242   
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)
BDBM50009242
PNG
(CHEMBL48565 | {(S)-1-[(1S,2S,3R,4S)-1-Benzyl-4-((S...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38-,39-,40+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
0.220n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease


J Med Chem 37: 1769-78 (1994)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2BV7J4D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50009242
PNG
(CHEMBL48565 | {(S)-1-[(1S,2S,3R,4S)-1-Benzyl-4-((S...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38-,39-,40+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Patents

Article
<1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 5: 1843-1848 (1995)


Article DOI: 10.1016/0960-894X(95)00306-E
BindingDB Entry DOI: 10.7270/Q2KW5G0J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50009242
PNG
(CHEMBL48565 | {(S)-1-[(1S,2S,3R,4S)-1-Benzyl-4-((S...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38-,39-,40+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.200n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL




J Med Chem 34: 2305-14 (1991)


BindingDB Entry DOI: 10.7270/Q2862H21
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50009242
PNG
(CHEMBL48565 | {(S)-1-[(1S,2S,3R,4S)-1-Benzyl-4-((S...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38-,39-,40+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a<0.400n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its affinity against HIV-1 protease


J Med Chem 34: 2305-14 (1991)


BindingDB Entry DOI: 10.7270/Q2862H21
More data for this
Ligand-Target Pair