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BDBM850 (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis({[4-(2-phenylethyl)phenyl]methoxy})hexanediamide::C2-Symmetric inhibitor 8::CHEMBL441167::N1,N6-Bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]-(2R,3R,4R,5R)-2,5-bis[4-(2-phenylethyl)benzyloxy]-3,4-dihydroxyhexanediamide

SMILES: CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(CCc2ccccc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(CCc2ccccc2)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C

InChI Key: InChIKey=WSIGESKMDUMSIL-LVFDAWRISA-N

Data: 2 KI  1 Kd  1 Koff  1 Kon

PDB links: 1 PDB ID contains inhibitors having a similarity of 90% to 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 3 hits for monomerid = 850   
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)
BDBM850
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(CCc2ccccc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(CCc2ccccc2)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C48H62N4O8/c1-31(2)39(45(55)49-5)51-47(57)43(59-29-37-25-21-35(22-26-37)19-17-33-13-9-7-10-14-33)41(53)42(54)44(48(58)52-40(32(3)4)46(56)50-6)60-30-38-27-23-36(24-28-38)20-18-34-15-11-8-12-16-34/h7-16,21-28,31-32,39-44,53-54H,17-20,29-30H2,1-6H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t39-,40-,41+,42+,43+,44+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

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

Patents

PubMed
0.800n/an/a 34n/an/a 8.11E+4n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM850
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(CCc2ccccc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(CCc2ccccc2)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C48H62N4O8/c1-31(2)39(45(55)49-5)51-47(57)43(59-29-37-25-21-35(22-26-37)19-17-33-13-9-7-10-14-33)41(53)42(54)44(48(58)52-40(32(3)4)46(56)50-6)60-30-38-27-23-36(24-28-38)20-18-34-15-11-8-12-16-34/h7-16,21-28,31-32,39-44,53-54H,17-20,29-30H2,1-6H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t39-,40-,41+,42+,43+,44+/m0/s1
PDB
MMDB

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

Patents

PubMed
3.80 -11.7n/an/an/an/an/a5.030



Uppsala University



Assay Description
Ki values were determined by using a fluorescent substrate (DABCYL-gamma-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS). All incubations were performed a...


J Med Chem 42: 3835-44 (1999)


BindingDB Entry DOI: 10.7270/Q2T151VX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM850
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(CCc2ccccc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(CCc2ccccc2)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C48H62N4O8/c1-31(2)39(45(55)49-5)51-47(57)43(59-29-37-25-21-35(22-26-37)19-17-33-13-9-7-10-14-33)41(53)42(54)44(48(58)52-40(32(3)4)46(56)50-6)60-30-38-27-23-36(24-28-38)20-18-34-15-11-8-12-16-34/h7-16,21-28,31-32,39-44,53-54H,17-20,29-30H2,1-6H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t39-,40-,41+,42+,43+,44+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

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

Patents

PubMed
n/an/an/an/an/a 0.00163n/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair