BDBM50009247 (S)-2-[(S)-2-((3S,4S)-4-{(S)-2-[(S)-2-((S)-2-Amino-3-hydroxy-propionylamino)-propionylamino]-propionylamino}-3-hydroxy-5-phenyl-pentanoylamino)-3-methyl-butyrylamino]-3-methyl-butyric acid methyl ester::CHEMBL52495::methyl 2-[1-[3-[1-[1-[1-amino-2-hydroxy-(1S)-ethylcarboxamido]-(1S)-ethylcarboxamido]-(1S)-ethylcarboxamido]-2-hydroxy-4-phenyl-(2S,3S)-butylcarboxamido]-2-methyl-(1S)-propylcarboxamido]-3-methyl-(2S)-butanoate

SMILES: COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C

InChI Key: InChIKey=TUIZVTJDRXUKLY-MWLOVLLCSA-N

Data: 2 KI

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 2 hits for monomerid = 50009247   

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)	BDBM50009247 ((S)-2-[(S)-2-((3S,4S)-4-{(S)-2-[(S)-2-((S)-2-Amino...) Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C Show InChI InChI=1S/C31H50N6O9/c1-16(2)25(30(44)37-26(17(3)4)31(45)46-7)36-24(40)14-23(39)22(13-20-11-9-8-10-12-20)35-28(42)19(6)33-27(41)18(5)34-29(43)21(32)15-38/h8-12,16-19,21-23,25-26,38-39H,13-15,32H2,1-7H3,(H,33,41)(H,34,43)(H,35,42)(H,36,40)(H,37,44)/t18-,19-,21-,22-,23-,25-,26-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	813	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Binding affinity to HIV-1 protease				J Med Chem 37: 1769-78 (1994) Checked by Author BindingDB Entry DOI: 10.7270/Q2BV7J4D
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM50009247 ((S)-2-[(S)-2-((3S,4S)-4-{(S)-2-[(S)-2-((S)-2-Amino...) Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C Show InChI InChI=1S/C31H50N6O9/c1-16(2)25(30(44)37-26(17(3)4)31(45)46-7)36-24(40)14-23(39)22(13-20-11-9-8-10-12-20)35-28(42)19(6)33-27(41)18(5)34-29(43)21(32)15-38/h8-12,16-19,21-23,25-26,38-39H,13-15,32H2,1-7H3,(H,33,41)(H,34,43)(H,35,42)(H,36,40)(H,37,44)/t18-,19-,21-,22-,23-,25-,26-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity for HIV-1 protease				J Med Chem 34: 2305-14 (1991) BindingDB Entry DOI: 10.7270/Q2862H21
					More data for this Ligand-Target Pair