BDBM50256791 CHEMBL4090412

SMILES: [H][C@@]12[#6][C@@]3([H])[#6@H](-[#8]-[#6])-[#6]4-[#6](=O)-c5c(-[#8])c6-[#6]=[#6]C([#6])([#6])[#8]-c6c(-[#6]\[#6]=[#6](\[#6])-[#6])c5-[#8][C@@]14[C@@]([#6]\[#6]=[#6](\[#6])-[#6](-[#8])=O)([#8]C2([#6])[#6])[#6]3=O

InChI Key: InChIKey=YWPUDSYPVZVGNW-FVFQGOTJSA-N

Data: 1 KI  1 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 = 50256791   

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))	BDBM50256791 (CHEMBL4090412) Show SMILES [H][C@@]12[#6][C@@]3([H])[#6@H](-[#8]-[#6])-[#6]4-[#6](=O)-c5c(-[#8])c6-[#6]=[#6]C([#6])([#6])[#8]-c6c(-[#6]\[#6]=[#6](\[#6])-[#6])c5-[#8][C@@]14[C@@]([#6]\[#6]=[#6](\[#6])-[#6](-[#8])=O)([#8]C2([#6])[#6])[#6]3=O |r,c:15,TLB:6:5:31.43:2.1,44:43:8.5:2.1,THB:40:1:31.43:8.5,9:8:31.43:2.1,32:31:8.5:2.1| Show InChI InChI=1S/C34H40O9/c1-16(2)9-10-19-26-18(12-13-31(4,5)41-26)24(35)22-25(36)23-28(40-8)20-15-21-32(6,7)43-33(29(20)37,14-11-17(3)30(38)39)34(21,23)42-27(19)22/h9,11-13,20-21,23,28,35H,10,14-15H2,1-8H3,(H,38,39)/b17-11-/t20-,21-,23?,28-,33-,34-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.75E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Division of Applied Life Science (BK21 Plus), IALS, Gyeongsang National University, Jinju 52828, Republic of Korea. Curated by ChEMBL					Assay Description Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate by Dixon plot analysis				Bioorg Med Chem 25: 2498-2506 (2017) Article DOI: 10.1016/j.bmc.2017.03.010 BindingDB Entry DOI: 10.7270/Q2Q81GHS
					More data for this Ligand-Target Pair
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM50256791 (CHEMBL4090412) Show SMILES [H][C@@]12[#6][C@@]3([H])[#6@H](-[#8]-[#6])-[#6]4-[#6](=O)-c5c(-[#8])c6-[#6]=[#6]C([#6])([#6])[#8]-c6c(-[#6]\[#6]=[#6](\[#6])-[#6])c5-[#8][C@@]14[C@@]([#6]\[#6]=[#6](\[#6])-[#6](-[#8])=O)([#8]C2([#6])[#6])[#6]3=O |r,c:15,TLB:6:5:31.43:2.1,44:43:8.5:2.1,THB:40:1:31.43:8.5,9:8:31.43:2.1,32:31:8.5:2.1| Show InChI InChI=1S/C34H40O9/c1-16(2)9-10-19-26-18(12-13-31(4,5)41-26)24(35)22-25(36)23-28(40-8)20-15-21-32(6,7)43-33(29(20)37,14-11-17(3)30(38)39)34(21,23)42-27(19)22/h9,11-13,20-21,23,28,35H,10,14-15H2,1-8H3,(H,38,39)/b17-11-/t20-,21-,23?,28-,33-,34-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.44E+3	n/a	n/a	n/a	n/a	n/a	n/a
Division of Applied Life Science (BK21 Plus), IALS, Gyeongsang National University, Jinju 52828, Republic of Korea. Curated by ChEMBL					Assay Description Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate incubated for 10 mins measured for 30...				Bioorg Med Chem 25: 2498-2506 (2017) Article DOI: 10.1016/j.bmc.2017.03.010 BindingDB Entry DOI: 10.7270/Q2Q81GHS
					More data for this Ligand-Target Pair