BDBM50368642 ACETYLPEPSTATIN

SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O

InChI Key: InChIKey=WKYBEGDEGRCZNF-LBTYKNIQSA-N

Data: 6 KI  3 IC50  4 Kd

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 13 hits for monomerid = 50368642   

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 rhinovirus A protease (Human rhinovirus B)	BDBM50368642 (ACETYLPEPSTATIN) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1	MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	PubMed	5	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 The compound was tested for its affinity against HIV -2 protease				J Med Chem 34: 2305-14 (1991) BindingDB Entry DOI: 10.7270/Q2862H21
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50368642 (ACETYLPEPSTATIN) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cambridge Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 55: 1424-44 (2012) Article DOI: 10.1021/jm2010332 BindingDB Entry DOI: 10.7270/Q2D79F84
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM50368642 (ACETYLPEPSTATIN) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard University Curated by ChEMBL					Assay Description Binding affinity against HIV-1 aspartic proteinase was determined				J Med Chem 36: 2142-67 (1993) BindingDB Entry DOI: 10.7270/Q28C9WWQ
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM50368642 (ACETYLPEPSTATIN) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	PubMed	20	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
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM50368642 (ACETYLPEPSTATIN) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	PubMed	35	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
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50368642 (ACETYLPEPSTATIN) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Z£rich Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 51: 4280-8 (2008) Article DOI: 10.1021/jm800242q BindingDB Entry DOI: 10.7270/Q2S1858S
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50368642 (ACETYLPEPSTATIN) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	208	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 4.1				Bioorg Med Chem 20: 4838-47 (2012) Article DOI: 10.1016/j.bmc.2012.05.070 BindingDB Entry DOI: 10.7270/Q20P12WC
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50368642 (ACETYLPEPSTATIN) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	8.15E+3	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 7.4				Bioorg Med Chem 20: 4838-47 (2012) Article DOI: 10.1016/j.bmc.2012.05.070 BindingDB Entry DOI: 10.7270/Q20P12WC
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50368642 (ACETYLPEPSTATIN) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	759	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 5.1				Bioorg Med Chem 20: 4838-47 (2012) Article DOI: 10.1016/j.bmc.2012.05.070 BindingDB Entry DOI: 10.7270/Q20P12WC
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50368642 (ACETYLPEPSTATIN) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay				J Nat Prod 82: 2886-2896 (2019) Article DOI: 10.1021/acs.jnatprod.9b00649
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM50368642 (ACETYLPEPSTATIN) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	19	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
Cathepsin B (Bos taurus (bovine))	BDBM50368642 (ACETYLPEPSTATIN) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokyo Curated by ChEMBL					Assay Description Inhibition of bovine spleen cathepsin B using Z-Arg-Arg-AMC as substrate after 30 mins by fluorescence assay				J Nat Prod 77: 1749-52 (2014) Article DOI: 10.1021/np500337m BindingDB Entry DOI: 10.7270/Q2W37XXN
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50368642 (ACETYLPEPSTATIN) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	232	n/a	n/a	n/a	n/a	n/a	n/a
Toyama Medical and Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Nat Prod 63: 238-42 (2000) Article DOI: 10.1021/np9902441 BindingDB Entry DOI: 10.7270/Q2JH3PZQ
					More data for this Ligand-Target Pair