BDBM150 (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({[4-(hydroxymethyl)phenyl]methyl})-1,3-diazepan-2-one::DMP323
SMILES: OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
InChI Key: InChIKey=XCVGQMUMMDXKCY-WZJLIZBTSA-N
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM150 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB PubMed | 0.270 | n/a | n/a | 3.83 | n/a | n/a | 2.52E+10 | n/a | n/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 | 3D Structure (crystal) | ||||||||||||
HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM150 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 0.270 | -13.6 | n/a | n/a | n/a | n/a | n/a | 5.5 | 37 |
DuPont Merck Pharmaceutical Company | Assay Description Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a... | J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM150 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB PubMed | 0.290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
DuPont Merck Pharmaceutical Company Curated by ChEMBL | Assay Description HIV protease inhibition. | Bioorg Med Chem Lett 8: 823-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TMP | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
HIV-1 protease (Human immunodeficiency virus) | BDBM150 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 0.310 | n/a | n/a | n/a | n/a | n/a | n/a | 5.5 | n/a |
DuPont Merck Pharmaceutical Company | Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease. | Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM150 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article | 0.310 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibitory activity was evaluated against HIV protease | Bioorg Med Chem Lett 6: 2919-2924 (1996) Article DOI: 10.1016/S0960-894X(96)00531-8 BindingDB Entry DOI: 10.7270/Q2QF8SVC | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM150 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article | 0.310 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Tested for inhibitory activity against HIV protease | Bioorg Med Chem Lett 5: 3027-3032 (1995) Article DOI: 10.1016/0960-894X(95)00520-8 BindingDB Entry DOI: 10.7270/Q2R49QQB | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM150 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 0.320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
DuPont Merck Pharmaceutical Company Curated by ChEMBL | Assay Description Inhibitory activity against HIV-1 protease | J Med Chem 39: 4299-312 (1996) Article DOI: 10.1021/jm9602773 BindingDB Entry DOI: 10.7270/Q2T152QJ | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM150 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 0.320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
DuPont Merck Pharmaceutical Company Curated by ChEMBL | Assay Description Affinity of the compound against HIV protease | J Med Chem 40: 4079-88 (1998) Article DOI: 10.1021/jm970288b BindingDB Entry DOI: 10.7270/Q2XS5TG1 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM150 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 0.330 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
DuPont Merck Research Laboratories Curated by ChEMBL | Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease | J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM150 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dupont Merck Pharmaceutical Company Curated by ChEMBL | Assay Description Inhibitory activity against HIV protease | J Med Chem 41: 2411-23 (1998) Article DOI: 10.1021/jm980103g BindingDB Entry DOI: 10.7270/Q2H41QJW | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM150 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Lindsley F. Kimball Research Institute of The New York Blood Center Curated by ChEMBL | Assay Description Inhibition of HIV-1 protease | J Med Chem 42: 249-59 (1999) Article DOI: 10.1021/jm980369n BindingDB Entry DOI: 10.7270/Q2JM28TM | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM150 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibitory activity against HIV-1 protease | Bioorg Med Chem Lett 7: 1365-1370 (1997) Article DOI: 10.1016/S0960-894X(97)00165-0 BindingDB Entry DOI: 10.7270/Q21G0M7B | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM150 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | <1 | <-12.8 | 15 | 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 | 3D Structure (crystal) | ||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM150 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB PubMed | n/a | n/a | n/a | n/a | n/a | 83 | n/a | n/a | n/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 | 3D Structure (crystal) | ||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM150 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB PubMed | n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland Curated by ChEMBL | Assay Description Inhibition of virion associated RT activity relative to untreated, infected control in cord blood mononuclear cells (CBMC) infected with HIV -1 TC354... | J Med Chem 43: 3495-504 (2000) BindingDB Entry DOI: 10.7270/Q2KH0P1S | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |