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BDBM346 (3R,4S,5S,6R)-4,5-dihydroxy-2,7-bis({[4-(hydroxymethyl)phenyl]methyl})-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-1,1-dione::CHEMBL340616::Cyclic Sulfamide deriv. 24

SMILES: OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1

InChI Key: InChIKey=AWUYZKRFZVNVEM-WZJLIZBTSA-N

Data: 4 KI  2 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 6 hits for monomerid = 346   
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)
BDBM346
PNG
((3R,4S,5S,6R)-4,5-dihydroxy-2,7-bis({[4-(hydroxyme...)
Show SMILES OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1
Show InChI InChI=1S/C34H38N2O8S/c37-21-27-15-11-25(12-16-27)19-35-31(23-43-29-7-3-1-4-8-29)33(39)34(40)32(24-44-30-9-5-2-6-10-30)36(45(35,41)42)20-26-13-17-28(22-38)18-14-26/h1-18,31-34,37-40H,19-24H2/t31-,32-,33+,34+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.10 -11.8n/an/an/an/an/a5.030



Uppsala University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...


J Med Chem 44: 155-69 (2001)


Article DOI: 10.1021/jm001024j
BindingDB Entry DOI: 10.7270/Q2JM27T6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM346
PNG
((3R,4S,5S,6R)-4,5-dihydroxy-2,7-bis({[4-(hydroxyme...)
Show SMILES OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1
Show InChI InChI=1S/C34H38N2O8S/c37-21-27-15-11-25(12-16-27)19-35-31(23-43-29-7-3-1-4-8-29)33(39)34(40)32(24-44-30-9-5-2-6-10-30)36(45(35,41)42)20-26-13-17-28(22-38)18-14-26/h1-18,31-34,37-40H,19-24H2/t31-,32-,33+,34+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.10n/an/a 39.8n/an/a 6.87E+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)


Article DOI: 10.1021/jm0208370
BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM346
PNG
((3R,4S,5S,6R)-4,5-dihydroxy-2,7-bis({[4-(hydroxyme...)
Show SMILES OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1
Show InChI InChI=1S/C34H38N2O8S/c37-21-27-15-11-25(12-16-27)19-35-31(23-43-29-7-3-1-4-8-29)33(39)34(40)32(24-44-30-9-5-2-6-10-30)36(45(35,41)42)20-26-13-17-28(22-38)18-14-26/h1-18,31-34,37-40H,19-24H2/t31-,32-,33+,34+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.10n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease expressed in Escherichia coli


J Med Chem 42: 4054-61 (1999)


Article DOI: 10.1021/jm991054q
BindingDB Entry DOI: 10.7270/Q2C53K2T
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM346
PNG
((3R,4S,5S,6R)-4,5-dihydroxy-2,7-bis({[4-(hydroxyme...)
Show SMILES OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1
Show InChI InChI=1S/C34H38N2O8S/c37-21-27-15-11-25(12-16-27)19-35-31(23-43-29-7-3-1-4-8-29)33(39)34(40)32(24-44-30-9-5-2-6-10-30)36(45(35,41)42)20-26-13-17-28(22-38)18-14-26/h1-18,31-34,37-40H,19-24H2/t31-,32-,33+,34+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.10n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM346
PNG
((3R,4S,5S,6R)-4,5-dihydroxy-2,7-bis({[4-(hydroxyme...)
Show SMILES OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1
Show InChI InChI=1S/C34H38N2O8S/c37-21-27-15-11-25(12-16-27)19-35-31(23-43-29-7-3-1-4-8-29)33(39)34(40)32(24-44-30-9-5-2-6-10-30)36(45(35,41)42)20-26-13-17-28(22-38)18-14-26/h1-18,31-34,37-40H,19-24H2/t31-,32-,33+,34+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 39.8n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity for human immunodeficiency virus type 1 protease


J Med Chem 47: 5953-61 (2004)


Article DOI: 10.1021/jm0499110
BindingDB Entry DOI: 10.7270/Q2FQ9XDV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM346
PNG
((3R,4S,5S,6R)-4,5-dihydroxy-2,7-bis({[4-(hydroxyme...)
Show SMILES OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1
Show InChI InChI=1S/C34H38N2O8S/c37-21-27-15-11-25(12-16-27)19-35-31(23-43-29-7-3-1-4-8-29)33(39)34(40)32(24-44-30-9-5-2-6-10-30)36(45(35,41)42)20-26-13-17-28(22-38)18-14-26/h1-18,31-34,37-40H,19-24H2/t31-,32-,33+,34+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/an/a 0.0273n/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)


Article DOI: 10.1021/jm0208370
BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair