BDBM50227057 (S)-2-((S)-2-((S)-2-((S)-1-((2S,3S)-3-((S)-2-((S)-5-amino-5-oxo-2-((S)-pyrrolidine-2-carboxamido)pentanamido)-3-methylbutanamido)-2-hydroxy-4-phenylbutanoyl)pyrrolidine-2-carboxamido)-3-methylbutanamido)-4-(methylthio)butanamido)-3-(1H-imidazol-5-yl)propanoic acid::(S)-2-((S)-2-((S)-2-((S)-1-((2S,3S)-3-((S)-2-((S)-5-amino-5-oxo-2-((S)-pyrrolidine-2-carboxamido)pentanamido)-3-methylbutanamido)-2-hydroxy-4-phenylbutanoyl)pyrrolidine-5-carboxamido)-3-methylbutanamido)-4-(methylthio)butanamido)-3-(1H-imidazol-4-yl)propa::CHEMBL233025::H-Pro-Gln-Val-Apns-Pro-Val-Met-His-OH::H-Pro-Gln-Val-Leu-Pro-Val-Met-His-Pro-OH::KNI-10161

SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O

InChI Key: InChIKey=VJXOFNUAQFCRFQ-QTCJXMFWSA-N

Data: 3 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 3 hits for monomerid = 50227057   

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
Protease (Human T-lymphotropic virus 1)	BDBM50227057 ((S)-2-((S)-2-((S)-2-((S)-1-((2S,3S)-3-((S)-2-((S)-...) Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r| Show InChI InChI=1S/C46H69N11O11S/c1-25(2)36(55-41(62)30(15-16-35(47)58)51-39(60)29-13-9-18-49-29)44(65)53-32(21-27-11-7-6-8-12-27)38(59)45(66)57-19-10-14-34(57)42(63)56-37(26(3)4)43(64)52-31(17-20-69-5)40(61)54-33(46(67)68)22-28-23-48-24-50-28/h6-8,11-12,23-26,29-34,36-38,49,59H,9-10,13-22H2,1-5H3,(H2,47,58)(H,48,50)(H,51,60)(H,52,64)(H,53,65)(H,54,61)(H,55,62)(H,56,63)(H,67,68)/t29-,30-,31-,32-,33-,34-,36-,37-,38-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	159	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of HTLV1 protease1				Bioorg Med Chem 16: 5795-802 (2008) Article DOI: 10.1016/j.bmc.2008.03.055 BindingDB Entry DOI: 10.7270/Q2VT1RWS
					More data for this Ligand-Target Pair
Protease (Human T-cell leukemia virus type I)	BDBM50227057 ((S)-2-((S)-2-((S)-2-((S)-1-((2S,3S)-3-((S)-2-((S)-...) Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r| Show InChI InChI=1S/C46H69N11O11S/c1-25(2)36(55-41(62)30(15-16-35(47)58)51-39(60)29-13-9-18-49-29)44(65)53-32(21-27-11-7-6-8-12-27)38(59)45(66)57-19-10-14-34(57)42(63)56-37(26(3)4)43(64)52-31(17-20-69-5)40(61)54-33(46(67)68)22-28-23-48-24-50-28/h6-8,11-12,23-26,29-34,36-38,49,59H,9-10,13-22H2,1-5H3,(H2,47,58)(H,48,50)(H,51,60)(H,52,64)(H,53,65)(H,54,61)(H,55,62)(H,56,63)(H,67,68)/t29-,30-,31-,32-,33-,34-,36-,37-,38-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	159	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of HTLV1 protease L40I mutant				Bioorg Med Chem 16: 6880-90 (2008) Article DOI: 10.1016/j.bmc.2008.05.052 BindingDB Entry DOI: 10.7270/Q25B059Q
					More data for this Ligand-Target Pair
Human T-cell leukemia virus type I protease (Human T-cell leukemia virus 1 (strain Japan ATK-1 ...)	BDBM50227057 ((S)-2-((S)-2-((S)-2-((S)-1-((2S,3S)-3-((S)-2-((S)-...) Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r| Show InChI InChI=1S/C46H69N11O11S/c1-25(2)36(55-41(62)30(15-16-35(47)58)51-39(60)29-13-9-18-49-29)44(65)53-32(21-27-11-7-6-8-12-27)38(59)45(66)57-19-10-14-34(57)42(63)56-37(26(3)4)43(64)52-31(17-20-69-5)40(61)54-33(46(67)68)22-28-23-48-24-50-28/h6-8,11-12,23-26,29-34,36-38,49,59H,9-10,13-22H2,1-5H3,(H2,47,58)(H,48,50)(H,51,60)(H,52,64)(H,53,65)(H,54,61)(H,55,62)(H,56,63)(H,67,68)/t29-,30-,31-,32-,33-,34-,36-,37-,38-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	159	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS				Bioorg Med Chem Lett 18: 366-70 (2008) Article DOI: 10.1016/j.bmcl.2007.10.066 BindingDB Entry DOI: 10.7270/Q2N58N78
					More data for this Ligand-Target Pair