BDBM21744 2-[(1S,7S,10S,13S,16S,22S,25S,31S,34S,37S,40S,43S,46S)-40-(4-aminobutyl)-16-benzyl-10,46-bis[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-37-[(1R)-1-hydroxyethyl]-13,34,43-tris(hydroxymethyl)-2,8,11,14,17,23,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,24,27,30,33,36,39,42,45,48-tetradecaazatetracyclo[46.3.0.0^{3,7}.0^{18,22}]henpentacontan-25-yl]acetic acid::Sunflower trypsin inhibitor-1(SFTI-1) analogue, 7

SMILES: [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6]-1=O)-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#6]-[#6]

InChI Key: InChIKey=JCBCIARBMHQADT-GECFALDLSA-N

Data: 2 KI

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 = 21744   

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
Thrombin (Bos taurus (Bovine))	BDBM21744 (2-[(1S,7S,10S,13S,16S,22S,25S,31S,34S,37S,40S,43S,...) Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6]-1=O)-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#6]-[#6] |r| Show InChI InChI=1S/C67H106N18O20/c1-6-35(3)51-62(101)79-43(32-86)57(96)76-42(29-38-17-9-8-10-18-38)64(103)83-26-14-21-46(83)60(99)75-41(30-50(91)92)54(93)72-31-49(90)73-39(20-13-25-71-67(69)70)55(94)77-45(34-88)59(98)82-53(37(5)89)63(102)74-40(19-11-12-24-68)56(95)78-44(33-87)58(97)81-52(36(4)7-2)66(105)85-28-16-23-48(85)65(104)84-27-15-22-47(84)61(100)80-51/h8-10,17-18,35-37,39-48,51-53,86-89H,6-7,11-16,19-34,68H2,1-5H3,(H,72,93)(H,73,90)(H,74,102)(H,75,99)(H,76,96)(H,77,94)(H,78,95)(H,79,101)(H,80,100)(H,81,97)(H,82,98)(H,91,92)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.04E+4	-5.93	n/a	n/a	n/a	n/a	n/a	8.5	22
Georgetown University Medical Center					Assay Description The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...				J Med Chem 50: 5976-83 (2007) Article DOI: 10.1021/jm0704898 BindingDB Entry DOI: 10.7270/Q2S75DNJ
					More data for this Ligand-Target Pair
Matriptase (Homo sapiens (Human))	BDBM21744 (2-[(1S,7S,10S,13S,16S,22S,25S,31S,34S,37S,40S,43S,...) Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6]-1=O)-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#6]-[#6] |r| Show InChI InChI=1S/C67H106N18O20/c1-6-35(3)51-62(101)79-43(32-86)57(96)76-42(29-38-17-9-8-10-18-38)64(103)83-26-14-21-46(83)60(99)75-41(30-50(91)92)54(93)72-31-49(90)73-39(20-13-25-71-67(69)70)55(94)77-45(34-88)59(98)82-53(37(5)89)63(102)74-40(19-11-12-24-68)56(95)78-44(33-87)58(97)81-52(36(4)7-2)66(105)85-28-16-23-48(85)65(104)84-27-15-22-47(84)61(100)80-51/h8-10,17-18,35-37,39-48,51-53,86-89H,6-7,11-16,19-34,68H2,1-5H3,(H,72,93)(H,73,90)(H,74,102)(H,75,99)(H,76,96)(H,77,94)(H,78,95)(H,79,101)(H,80,100)(H,81,97)(H,82,98)(H,91,92)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.07E+5	-5.36	n/a	n/a	n/a	n/a	n/a	8.5	22
Georgetown University Medical Center					Assay Description The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...				J Med Chem 50: 5976-83 (2007) Article DOI: 10.1021/jm0704898 BindingDB Entry DOI: 10.7270/Q2S75DNJ
					More data for this Ligand-Target Pair