BDBM50246671 3-(3,5-dimethoxyphenyl)-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)propanoic acid::CHEMBL448797

SMILES: COc1cc(CC(NC(=O)CCCC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(O)=O)cc(OC)c1

InChI Key: InChIKey=PSBFYUNKENPLOT-UCZVHBIKSA-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 = 50246671   

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
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM50246671 (3-(3,5-dimethoxyphenyl)-2-(5-((4aR,6aS,6bR,8aR,10S...) Show SMILES COc1cc(CC(NC(=O)CCCC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(O)=O)cc(OC)c1 |r,t:23| Show InChI InChI=1S/C45H69NO6/c1-40(2)20-22-45(17-11-10-12-38(48)46-34(39(49)50)26-29-24-30(51-8)27-31(25-29)52-9)23-21-43(6)32(33(45)28-40)13-14-36-42(5)18-16-37(47)41(3,4)35(42)15-19-44(36,43)7/h13,24-25,27,33-37,47H,10-12,14-23,26,28H2,1-9H3,(H,46,48)(H,49,50)/t33-,34?,35-,36+,37-,42-,43+,44+,45+/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 Similars	Article PubMed	n/a	n/a	630	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
Integrase (Human immunodeficiency virus 1)	BDBM50246671 (3-(3,5-dimethoxyphenyl)-2-(5-((4aR,6aS,6bR,8aR,10S...) Show SMILES COc1cc(CC(NC(=O)CCCC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(O)=O)cc(OC)c1 |r,t:23| Show InChI InChI=1S/C45H69NO6/c1-40(2)20-22-45(17-11-10-12-38(48)46-34(39(49)50)26-29-24-30(51-8)27-31(25-29)52-9)23-21-43(6)32(33(45)28-40)13-14-36-42(5)18-16-37(47)41(3,4)35(42)15-19-44(36,43)7/h13,24-25,27,33-37,47H,10-12,14-23,26,28H2,1-9H3,(H,46,48)(H,49,50)/t33-,34?,35-,36+,37-,42-,43+,44+,45+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 residues) interaction after 30 mins by AlphaScreen assay				J Med Chem 55: 10108-17 (2012) Article DOI: 10.1021/jm301226a BindingDB Entry DOI: 10.7270/Q2028VFH
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2 (Homo sapiens (Human))	BDBM50246671 (3-(3,5-dimethoxyphenyl)-2-(5-((4aR,6aS,6bR,8aR,10S...) Show SMILES COc1cc(CC(NC(=O)CCCC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(O)=O)cc(OC)c1 |r,t:23| Show InChI InChI=1S/C45H69NO6/c1-40(2)20-22-45(17-11-10-12-38(48)46-34(39(49)50)26-29-24-30(51-8)27-31(25-29)52-9)23-21-43(6)32(33(45)28-40)13-14-36-42(5)18-16-37(47)41(3,4)35(42)15-19-44(36,43)7/h13,24-25,27,33-37,47H,10-12,14-23,26,28H2,1-9H3,(H,46,48)(H,49,50)/t33-,34?,35-,36+,37-,42-,43+,44+,45+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	850	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