BDBM50345548 CHEMBL1784538::[13C,15N-Y,P,V]cyclic CRYPEVEIC::cyclic CRYPEVEIC

SMILES: [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6]-1=O)-[#6](-[#8])=O)-[#6](-[#6])-[#6]

InChI Key: InChIKey=HXMLMPCZYRIEHK-SSOJLPHTSA-N

Data: 2 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 3 hits for monomerid = 50345548   

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
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50345548 (CHEMBL1784538 | [13C,15N-Y,P,V]cyclic CRYPEVEIC | ...) Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6]-1=O)-[#6](-[#8])=O)-[#6](-[#6])-[#6] |r| Show InChI InChI=1S/C47H72N12O15S2/c1-5-24(4)37-44(71)56-32(46(73)74)22-76-75-21-27(48)38(65)52-28(8-6-18-51-47(49)50)39(66)55-31(20-25-10-12-26(60)13-11-25)45(72)59-19-7-9-33(59)42(69)53-29(14-16-34(61)62)40(67)57-36(23(2)3)43(70)54-30(41(68)58-37)15-17-35(63)64/h10-13,23-24,27-33,36-37,60H,5-9,14-22,48H2,1-4H3,(H,52,65)(H,53,69)(H,54,70)(H,55,66)(H,56,71)(H,57,67)(H,58,68)(H,61,62)(H,63,64)(H,73,74)(H4,49,50,51)/t24-,27-,28-,29-,30-,31-,32-,33-,36-,37-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Western Ontario Curated by ChEMBL					Assay Description Competitive inhibition of human GST-tagged-Pin1 PPIase activity using WFYpSPR-pNA as substrate by Michaelis-Menton equation				J Med Chem 54: 3854-65 (2011) Article DOI: 10.1021/jm200156c BindingDB Entry DOI: 10.7270/Q2DN45DV
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50345548 (CHEMBL1784538 | [13C,15N-Y,P,V]cyclic CRYPEVEIC | ...) Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6]-1=O)-[#6](-[#8])=O)-[#6](-[#6])-[#6] |r| Show InChI InChI=1S/C47H72N12O15S2/c1-5-24(4)37-44(71)56-32(46(73)74)22-76-75-21-27(48)38(65)52-28(8-6-18-51-47(49)50)39(66)55-31(20-25-10-12-26(60)13-11-25)45(72)59-19-7-9-33(59)42(69)53-29(14-16-34(61)62)40(67)57-36(23(2)3)43(70)54-30(41(68)58-37)15-17-35(63)64/h10-13,23-24,27-33,36-37,60H,5-9,14-22,48H2,1-4H3,(H,52,65)(H,53,69)(H,54,70)(H,55,66)(H,56,71)(H,57,67)(H,58,68)(H,61,62)(H,63,64)(H,73,74)(H4,49,50,51)/t24-,27-,28-,29-,30-,31-,32-,33-,36-,37-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	520	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Western Ontario Curated by ChEMBL					Assay Description Inhibition of human GST-tagged-Pin1 PPIase activity using Suc-AEPF-pNA as substrate by Michaelis-Menton equation				J Med Chem 54: 3854-65 (2011) Article DOI: 10.1021/jm200156c BindingDB Entry DOI: 10.7270/Q2DN45DV
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Homo sapiens (Human))	BDBM50345548 (CHEMBL1784538 | [13C,15N-Y,P,V]cyclic CRYPEVEIC | ...) Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6]-1=O)-[#6](-[#8])=O)-[#6](-[#6])-[#6] |r| Show InChI InChI=1S/C47H72N12O15S2/c1-5-24(4)37-44(71)56-32(46(73)74)22-76-75-21-27(48)38(65)52-28(8-6-18-51-47(49)50)39(66)55-31(20-25-10-12-26(60)13-11-25)45(72)59-19-7-9-33(59)42(69)53-29(14-16-34(61)62)40(67)57-36(23(2)3)43(70)54-30(41(68)58-37)15-17-35(63)64/h10-13,23-24,27-33,36-37,60H,5-9,14-22,48H2,1-4H3,(H,52,65)(H,53,69)(H,54,70)(H,55,66)(H,56,71)(H,57,67)(H,58,68)(H,61,62)(H,63,64)(H,73,74)(H4,49,50,51)/t24-,27-,28-,29-,30-,31-,32-,33-,36-,37-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Horizon Discovery Curated by ChEMBL					Assay Description Inhibition of GST-tagged Pin1 (unknown origin) using Suc-AEPF-pNA and WFYpSPR-pNA as substrate after 5 mins				Bioorg Med Chem Lett 23: 4283-91 (2013) Article DOI: 10.1016/j.bmcl.2013.05.088 BindingDB Entry DOI: 10.7270/Q2DV1M9T
					More data for this Ligand-Target Pair