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SMILES: CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
InChI Key: InChIKey=CBVCZFGXHXORBI-PXQQMZJSSA-N
PDB links: 15 PDB IDs match this monomer. 1 PDB ID contains this monomer as substructures. 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Solute carrier family 22 member 2 (Homo sapiens (Human)) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet  | CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 1.42E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California Curated by ChEMBL | Assay Description Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay | J Med Chem 56: 781-95 (2013) Article DOI: 10.1021/jm301302s BindingDB Entry DOI: 10.7270/Q2F76DWZ | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Multidrug and toxin extrusion protein 1 (Homo sapiens (Human)) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 1.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California Curated by ChEMBL | Assay Description Inhibition of human MATE1-mediated [14]-metformin uptake expressed in polarized MDCK2 cells after 5 mins by liquid scintillation counting analysis | J Med Chem 56: 781-95 (2013) Article DOI: 10.1021/jm301302s BindingDB Entry DOI: 10.7270/Q2F76DWZ | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Multidrug and toxin extrusion protein 1 (Homo sapiens (Human)) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California Curated by ChEMBL | Assay Description Inhibition of human MATE1-mediated [14]-metformin uptake expressed in HEK293 cells after 1.5 mins by scintillation counting analysis | J Med Chem 56: 781-95 (2013) Article DOI: 10.1021/jm301302s BindingDB Entry DOI: 10.7270/Q2F76DWZ | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Dimer of Gag-Pol polyprotein [489-587,Q496K] (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | 5.5 | 30 |
Merck Research Laboratories | Assay Description Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ... | Bioorg Med Chem Lett 14: 4651-4 (2004) Article DOI: 10.1016/j.bmcl.2004.06.092 BindingDB Entry DOI: 10.7270/Q22Z13QX | |||||||||||
| More data for this Ligand-Target Pair |  3D Structure (crystal) | ||||||||||||
| ATP-dependent translocase ABCB1 (Homo sapiens (Human)) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences Inc Curated by ChEMBL | Assay Description Inhibition of human MDR1-dependent accumulation of calcein-AM expressed in MDCK2 cells | Antimicrob Agents Chemother 51: 3498-504 (2007) Article DOI: 10.1128/AAC.00671-07 BindingDB Entry DOI: 10.7270/Q24Q7VX6 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | n/a | n/a | 0.360 | n/a | n/a | n/a | n/a | 5.5 | 30 |
University of Pennsylvania | Assay Description All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava... | J Med Chem 46: 1831-44 (2003) Article DOI: 10.1021/jm0204587 BindingDB Entry DOI: 10.7270/Q2GQ6VZC | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| Dimer of Gag-Pol polyprotein [489-587,Q496K] (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | n/a | n/a | 0.590 | n/a | n/a | n/a | n/a | 5.5 | 30 |
Merck Research Laboratories | Assay Description Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ... | Bioorg Med Chem Lett 15: 5311-4 (2005) Article DOI: 10.1016/j.bmcl.2005.08.072 BindingDB Entry DOI: 10.7270/Q26Q1VF8 | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| << First | Previous | Displayed 101 to 107 (of 107 total ) |
| Cell (A) | Syringe (B) | Cell Links | Syringe Links | Cell + Syr Links | ΔG° kcal/mole | -TΔS° kcal/mole | ΔH° kcal/mole | log K | pH | Temp °C |
|---|---|---|---|---|---|---|---|---|---|---|
| HIV-1 Protease Mutant (V82F/I84V) (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -9.19 | -15.1 | 5.89 | n/a | 5 | 25 | |
The Johns Hopkins University | Biochemistry 39: 11876-83 (2000) | |||||||||
| HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -11.8 | -15.7 | 3.89 | n/a | 5 | 25 | |
The Johns Hopkins University | Biochemistry 39: 11876-83 (2000) | |||||||||
| HIV-1 Protease Mutant (M46I/I54V) (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -12.2 | -15.7 | 3.49 | 8.95 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 13659-66 (2003) | |||||||||
| HIV-1 Protease B Subtype (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -12.7 | -14.8 | 2.10 | 9.32 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 41: 8613-9 (2002) | |||||||||
| HIV-1 Protease C Subtype (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -12.1 | -14.5 | 2.40 | 8.85 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 41: 8613-9 (2002) | |||||||||
| HIV-1 Protease A Subtype (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -11.6 | -14.2 | 2.60 | 8.49 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 41: 8613-9 (2002) | |||||||||
| HIV-1 Protease B Subtype Mutant (V82F/I84V) (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -10.2 | -13.7 | 3.49 | 7.49 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 41: 8613-9 (2002) | |||||||||
| HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -12.7 | -14.8 | 2.10 | 9.32 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 631-8 (2003) | |||||||||
| HIV-1 Protease Mutant, MDR-HM (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -9.28 | -17.7 | 8.39 | 6.81 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 13659-66 (2003) | |||||||||
| HIV-1 Protease Mutant, MDR-QM (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -10.4 | -16.8 | 6.39 | 7.65 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 13659-66 (2003) | |||||||||
| HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -12.4 | -14.2 | 1.80 | 9.11 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 13659-66 (2003) | |||||||||
| HIV-1 Protease Mutant (V82A/I84V) (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -10.8 | -14.5 | 3.69 | 7.93 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 13659-66 (2003) | |||||||||
| HIV-1 Protease Mutant (L10I/L90M) (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -11.8 | -14.8 | 3.00 | 8.63 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 13659-66 (2003) | |||||||||
| HIV-1 Protease C Subtype Mutant (V82F/I84V) (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -9.48 | -12.6 | 3.09 | 7 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 41: 8613-9 (2002) | |||||||||
| HIV-1 Protease Mutant, NAM-10 (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | GoogleScholar | MMDB PC cid PC sid PDB | -8.54 | -14.7 | 6.15 | 6.27 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 631-8 (2003) | |||||||||
| HIV-1 Protease Mutant, ANAM-11 (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | GoogleScholar | MMDB PC cid PC sid PDB | -7.79 | -13.4 | 5.59 | 5.72 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 631-8 (2003) | |||||||||
| HIV-1 Protease Mutant, A-1 (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -11.9 | -15.5 | 3.59 | 8.75 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 42: 631-8 (2003) | |||||||||
| HIV-1 Protease A Subtype Mutant (V82F/I84V) (Human immunodeficiency virus type 1) | BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) | GoogleScholar PDB | MMDB PC cid PC sid PDB | -9.19 | -12.1 | 2.90 | 6.72 | 5 | 25 | |
The Johns Hopkins University | Biochemistry 41: 8613-9 (2002) | |||||||||
