BDBM1166 (4R,5S,6S,7R)-1,3-Bis{[4-(hydroxymethyl)phenyl]methyl}-4,7-bis(phenoxymethyl)-5,6-dihydroxy-1,3-diazepan-2-one::(4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis({[4-(hydroxymethyl)phenyl]methyl})-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one::Cyclic Urea 7
SMILES: OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
InChI Key: InChIKey=AHMPQPOFMWFJEZ-WZJLIZBTSA-N
PDB links: 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.
Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM1166 ((4R,5S,6S,7R)-1,3-Bis{[4-(hydroxymethyl)phenyl]met...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | <1 | <-12.8 | 10 | n/a | n/a | n/a | n/a | 5.5 | 37 |
Uppsala University | Assay Description The IC50 value is the inhibitor concentration that results in 50% of HIV-1 protease activity measured by a spectrophotometric assay using a chromopho... | J Med Chem 40: 885-97 (1997) Article DOI: 10.1021/jm960728j BindingDB Entry DOI: 10.7270/Q24B2ZGX | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Protease (Human immunodeficiency virus 1 (HIV-1)) | BDBM1166 ((4R,5S,6S,7R)-1,3-Bis{[4-(hydroxymethyl)phenyl]met...) | PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a |
Universidad de Santiago de Compostela Curated by ChEMBL | Assay Description Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 7.4 | Bioorg Med Chem 20: 4838-47 (2012) Article DOI: 10.1016/j.bmc.2012.05.070 BindingDB Entry DOI: 10.7270/Q20P12WC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Protease (Human immunodeficiency virus 1 (HIV-1)) | BDBM1166 ((4R,5S,6S,7R)-1,3-Bis{[4-(hydroxymethyl)phenyl]met...) | PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a |
Universidad de Santiago de Compostela Curated by ChEMBL | Assay Description Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 4.1 | Bioorg Med Chem 20: 4838-47 (2012) Article DOI: 10.1016/j.bmc.2012.05.070 BindingDB Entry DOI: 10.7270/Q20P12WC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Protease (Human immunodeficiency virus 1 (HIV-1)) | BDBM1166 ((4R,5S,6S,7R)-1,3-Bis{[4-(hydroxymethyl)phenyl]met...) | PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a |
Universidad de Santiago de Compostela Curated by ChEMBL | Assay Description Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 5.1 | Bioorg Med Chem 20: 4838-47 (2012) Article DOI: 10.1016/j.bmc.2012.05.070 BindingDB Entry DOI: 10.7270/Q20P12WC | |||||||||||
More data for this Ligand-Target Pair |