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BDBM1040 CHEMBL296484::Hydroxyethylene dipeptide isostere 32::tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-1-phenyl-5-{[4-(trifluoromethyl)phenyl]methyl}pentan-2-yl]carbamate

SMILES: [H][C@@]1(NC(=O)[C@@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)C(F)(F)F)[C@H](O)Cc2ccccc12

InChI Key: InChIKey=GHBUZSGLSLUJLN-BANMPPSNSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 1040   
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 type 1)
BDBM1040
PNG
(CHEMBL296484 | Hydroxyethylene dipeptide isostere ...)
Show SMILES [H][C@@]1(NC(=O)[C@@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)C(F)(F)F)[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C34H39F3N2O5/c1-33(2,3)44-32(43)38-27(18-21-9-5-4-6-10-21)28(40)20-24(17-22-13-15-25(16-14-22)34(35,36)37)31(42)39-30-26-12-8-7-11-23(26)19-29(30)41/h4-16,24,27-30,40-41H,17-20H2,1-3H3,(H,38,43)(H,39,42)/t24-,27+,28+,29-,30+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.260n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


J Med Chem 35: 1702-9 (1992)


Article DOI: 10.1021/jm050756e
BindingDB Entry DOI: 10.7270/Q2N877ZC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1040
PNG
(CHEMBL296484 | Hydroxyethylene dipeptide isostere ...)
Show SMILES [H][C@@]1(NC(=O)[C@@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)C(F)(F)F)[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C34H39F3N2O5/c1-33(2,3)44-32(43)38-27(18-21-9-5-4-6-10-21)28(40)20-24(17-22-13-15-25(16-14-22)34(35,36)37)31(42)39-30-26-12-8-7-11-23(26)19-29(30)41/h4-16,24,27-30,40-41H,17-20H2,1-3H3,(H,38,43)(H,39,42)/t24-,27+,28+,29-,30+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.260n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease.


J Med Chem 41: 836-52 (1998)


Article DOI: 10.1021/jm970535b
BindingDB Entry DOI: 10.7270/Q21R6RTN
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1040
PNG
(CHEMBL296484 | Hydroxyethylene dipeptide isostere ...)
Show SMILES [H][C@@]1(NC(=O)[C@@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)C(F)(F)F)[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C34H39F3N2O5/c1-33(2,3)44-32(43)38-27(18-21-9-5-4-6-10-21)28(40)20-24(17-22-13-15-25(16-14-22)34(35,36)37)31(42)39-30-26-12-8-7-11-23(26)19-29(30)41/h4-16,24,27-30,40-41H,17-20H2,1-3H3,(H,38,43)(H,39,42)/t24-,27+,28+,29-,30+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair