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BDBM852 (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis({[4-(pyridin-2-yl)phenyl]methoxy})hexanediamide::C2-Symmetric inhibitor 10::CHEMBL127524::N1,N6-Bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]-(2R,3R,4R,5R)-2,5-bis[4-(2-pyridyl)benzyloxy]-3,4-dihydroxyhexanediamide

SMILES: CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1ccccn1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1ccccn1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C

InChI Key: InChIKey=KBBBMHGFCVYISD-CXPJILFNSA-N

Data: 2 KI  1 Kd  1 Koff  1 Kon

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 = 852   
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)
BDBM852
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(cc1)-c1ccccn1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1ccccn1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-13-17-29(18-14-27)31-11-7-9-21-45-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-15-19-30(20-16-28)32-12-8-10-22-46-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
PDB
MMDB

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

Patents

PubMed
0.600 -12.8n/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)
BDBM852
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(cc1)-c1ccccn1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1ccccn1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-13-17-29(18-14-27)31-11-7-9-21-45-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-15-19-30(20-16-28)32-12-8-10-22-46-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

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

Patents

PubMed
0.610n/an/a 1.18n/an/a 3.23E+5n/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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM852
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(cc1)-c1ccccn1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1ccccn1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-13-17-29(18-14-27)31-11-7-9-21-45-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-15-19-30(20-16-28)32-12-8-10-22-46-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/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 0.000373n/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