BDBM50046429 CHEMBL111957::N-{1-Benzyl-2,3-dihydroxy-4-[3-methyl-2-(3-pyridin-3-yl-acryloylamino)-butyrylamino]-5-phenyl-pentyl}-3-methyl-2-(3-pyridin-3-yl-acryloylamino)-butyramide

SMILES: CC(C)[C@H](NC(=O)\C=C\c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)\C=C\c1cccnc1)C(C)C

InChI Key: InChIKey=KMFNOIIFONQFKQ-MMRGLCLXSA-N

Data: 1 IC50

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 1 hit for monomerid = 50046429   

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)	BDBM50046429 (CHEMBL111957 | N-{1-Benzyl-2,3-dihydroxy-4-[3-meth...) Show SMILES CC(C)[C@H](NC(=O)\C=C\c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)\C=C\c1cccnc1)C(C)C Show InChI InChI=1S/C44H52N6O6/c1-29(2)39(49-37(51)21-19-33-17-11-23-45-27-33)43(55)47-35(25-31-13-7-5-8-14-31)41(53)42(54)36(26-32-15-9-6-10-16-32)48-44(56)40(30(3)4)50-38(52)22-20-34-18-12-24-46-28-34/h5-24,27-30,35-36,39-42,53-54H,25-26H2,1-4H3,(H,47,55)(H,48,56)(H,49,51)(H,50,52)/b21-19+,22-20+/t35-,36-,39-,40+,41+,42-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay				J Med Chem 36: 320-30 (1993) BindingDB Entry DOI: 10.7270/Q25B01J6
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