BDBM199 (2S)-N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2S)-3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]-3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide::A-77003::[2PyridCH2NCH3CO-Val-NHCH(Bz)]CHOHCHOH
SMILES: CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChI Key: InChIKey=QPVWMQXBTCSLCB-BYAJYZPISA-N
PDB links: 2 PDB IDs match this monomer. 1 PDB ID contains this monomer as substructures. 2 PDB IDs contain 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) | BDBM199 ((2S)-N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2S)-3-meth...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article | 0.0120 | -15.1 | n/a | n/a | n/a | n/a | n/a | 4.7 | 30 |
NCI-FCRDC | Assay Description HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P... | J Am Chem Soc 116: 847-55 (1994) Article DOI: 10.1021/ja00082a004 BindingDB Entry DOI: 10.7270/Q2KK98Z1 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM199 ((2S)-N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2S)-3-meth...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | n/a | n/a | n/a | 0.0832 | n/a | n/a | n/a | n/a | n/a |
Harvard University Curated by ChEMBL | Assay Description Affinity for HIV Protease | J Med Chem 45: 2770-80 (2002) Article DOI: 10.1021/jm0105833 BindingDB Entry DOI: 10.7270/Q2MG7S8S | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM199 ((2S)-N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2S)-3-meth...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article | n/a | n/a | >1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Compound was evaluated for the inhibition of HIV protease | Bioorg Med Chem Lett 6: 2201-2206 (1996) Article DOI: 10.1016/0960-894X(96)00392-7 BindingDB Entry DOI: 10.7270/Q2125SP0 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |