BDBM50246657 (S)-2-(5-((4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)pentanamido)-4-(methylthio)butanoic acid::CHEMBL450403

SMILES: CSCC[C@H](NC(=O)CCCC[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(O)=O

InChI Key: InChIKey=WCAJMOZKKHDHTJ-PRQNUYTASA-N

Data: 2 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 2 hits for monomerid = 50246657   

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
Tyrosine-protein phosphatase non-receptor type 2 (Homo sapiens (Human))	BDBM50246657 ((S)-2-(5-((4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-...) Show SMILES CSCC[C@H](NC(=O)CCCC[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(O)=O |r,t:21| Show InChI InChI=1S/C39H65NO4S/c1-34(2)20-22-39(17-10-9-11-32(42)40-28(33(43)44)16-24-45-8)23-21-37(6)26(27(39)25-34)12-13-30-36(5)18-15-31(41)35(3,4)29(36)14-19-38(30,37)7/h12,27-31,41H,9-11,13-25H2,1-8H3,(H,40,42)(H,43,44)/t27-,28-,29-,30+,31-,36-,37+,38+,39+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of TCPTP (unknown origin) by pNPP assay				Bioorg Med Chem 16: 8697-705 (2008) Article DOI: 10.1016/j.bmc.2008.07.080 BindingDB Entry DOI: 10.7270/Q2HX1CH7
					More data for this Ligand-Target Pair
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM50246657 ((S)-2-(5-((4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-...) Show SMILES CSCC[C@H](NC(=O)CCCC[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(O)=O |r,t:21| Show InChI InChI=1S/C39H65NO4S/c1-34(2)20-22-39(17-10-9-11-32(42)40-28(33(43)44)16-24-45-8)23-21-37(6)26(27(39)25-34)12-13-30-36(5)18-15-31(41)35(3,4)29(36)14-19-38(30,37)7/h12,27-31,41H,9-11,13-25H2,1-8H3,(H,40,42)(H,43,44)/t27-,28-,29-,30+,31-,36-,37+,38+,39+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of PTP1B (unknown origin) by pNPP assay				Bioorg Med Chem 16: 8697-705 (2008) Article DOI: 10.1016/j.bmc.2008.07.080 BindingDB Entry DOI: 10.7270/Q2HX1CH7
					More data for this Ligand-Target Pair