BDBM21745 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-19-[(2S)-butan-2-yl]-34-(3-carbamimidamidopropyl)-4-(2-carbamoylethyl)-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecaazapentacyclo[29.20.4.0^{7,11}.0^{13,17}.0^{43,47}]pentapentacontan-40-yl]acetic acid::Sunflower trypsin inhibitor-1(SFTI-1) analogue, 8

SMILES: [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#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]-2-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-3-[#6]-[#6]-[#6]-[#7]-3-[#6](=O)-[#6@@H]-3-[#6]-[#6]-[#6]-[#7]-3-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-2)-[#6@@H](-[#6])-[#8]

InChI Key: InChIKey=ZOECUMXAWPHCAW-YVWWEOALSA-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 = 21745   

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
Matriptase (Homo sapiens (Human))	BDBM21745 (2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...) Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#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]-2-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-3-[#6]-[#6]-[#6]-[#7]-3-[#6](=O)-[#6@@H]-3-[#6]-[#6]-[#6]-[#7]-3-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-2)-[#6@@H](-[#6])-[#8] |r| Show InChI InChI=1S/C66H101N19O19S2/c1-4-34(2)51-65(104)85-27-13-20-47(85)64(103)84-26-12-19-46(84)60(99)74-39(21-22-48(68)88)56(95)79-43-32-105-106-33-44(59(98)82-52(35(3)87)62(101)75-38(16-8-9-23-67)55(94)78-42(31-86)57(96)81-51)80-54(93)37(17-10-24-71-66(69)70)73-49(89)30-72-53(92)40(29-50(90)91)76-61(100)45-18-11-25-83(45)63(102)41(77-58(43)97)28-36-14-6-5-7-15-36/h5-7,14-15,34-35,37-47,51-52,86-87H,4,8-13,16-33,67H2,1-3H3,(H2,68,88)(H,72,92)(H,73,89)(H,74,99)(H,75,101)(H,76,100)(H,77,97)(H,78,94)(H,79,95)(H,80,93)(H,81,96)(H,82,98)(H,90,91)(H4,69,70,71)/t34-,35+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,51-,52-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.33E+3	-7.60	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
Thrombin (Bos taurus (Bovine))	BDBM21745 (2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...) Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#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]-2-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-3-[#6]-[#6]-[#6]-[#7]-3-[#6](=O)-[#6@@H]-3-[#6]-[#6]-[#6]-[#7]-3-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-2)-[#6@@H](-[#6])-[#8] |r| Show InChI InChI=1S/C66H101N19O19S2/c1-4-34(2)51-65(104)85-27-13-20-47(85)64(103)84-26-12-19-46(84)60(99)74-39(21-22-48(68)88)56(95)79-43-32-105-106-33-44(59(98)82-52(35(3)87)62(101)75-38(16-8-9-23-67)55(94)78-42(31-86)57(96)81-51)80-54(93)37(17-10-24-71-66(69)70)73-49(89)30-72-53(92)40(29-50(90)91)76-61(100)45-18-11-25-83(45)63(102)41(77-58(43)97)28-36-14-6-5-7-15-36/h5-7,14-15,34-35,37-47,51-52,86-87H,4,8-13,16-33,67H2,1-3H3,(H2,68,88)(H,72,92)(H,73,89)(H,74,99)(H,75,101)(H,76,100)(H,77,97)(H,78,94)(H,79,95)(H,80,93)(H,81,96)(H,82,98)(H,90,91)(H4,69,70,71)/t34-,35+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,51-,52-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>2.50E+6	>-3.51	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