BDBM21747 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-25-(4-aminobutyl)-4,19-bis[(2S)-butan-2-yl]-34-(3-carbamimidamidopropyl)-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-49-[(4-phenylphenyl)methyl]-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, 10

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]-2-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(cc1)-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])-[#6@@H](-[#6])-[#6]-[#6]

InChI Key: InChIKey=YNDCFKVHDGDXRC-WLSXVGMNSA-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 = 21747   

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))	BDBM21747 (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]-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]-2-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(cc1)-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])-[#6@@H](-[#6])-[#6]-[#6] |r| Show InChI InChI=1S/C73H108N18O18S2/c1-6-39(3)57-68(105)85-50-37-110-111-38-51(65(102)88-59(41(5)93)69(106)80-46(19-11-12-28-74)62(99)83-49(36-92)63(100)87-58(40(4)7-2)72(109)91-32-16-23-54(91)71(108)90-31-15-22-53(90)67(104)86-57)84-61(98)45(20-13-29-77-73(75)76)79-55(94)35-78-60(97)47(34-56(95)96)81-66(103)52-21-14-30-89(52)70(107)48(82-64(50)101)33-42-24-26-44(27-25-42)43-17-9-8-10-18-43/h8-10,17-18,24-27,39-41,45-54,57-59,92-93H,6-7,11-16,19-23,28-38,74H2,1-5H3,(H,78,97)(H,79,94)(H,80,106)(H,81,103)(H,82,101)(H,83,99)(H,84,98)(H,85,105)(H,86,104)(H,87,100)(H,88,102)(H,95,96)(H4,75,76,77)/t39-,40-,41+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.00E+3	-8.10	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))	BDBM21747 (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]-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]-2-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(cc1)-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])-[#6@@H](-[#6])-[#6]-[#6] |r| Show InChI InChI=1S/C73H108N18O18S2/c1-6-39(3)57-68(105)85-50-37-110-111-38-51(65(102)88-59(41(5)93)69(106)80-46(19-11-12-28-74)62(99)83-49(36-92)63(100)87-58(40(4)7-2)72(109)91-32-16-23-54(91)71(108)90-31-15-22-53(90)67(104)86-57)84-61(98)45(20-13-29-77-73(75)76)79-55(94)35-78-60(97)47(34-56(95)96)81-66(103)52-21-14-30-89(52)70(107)48(82-64(50)101)33-42-24-26-44(27-25-42)43-17-9-8-10-18-43/h8-10,17-18,24-27,39-41,45-54,57-59,92-93H,6-7,11-16,19-23,28-38,74H2,1-5H3,(H,78,97)(H,79,94)(H,80,106)(H,81,103)(H,82,101)(H,83,99)(H,84,98)(H,85,105)(H,86,104)(H,87,100)(H,88,102)(H,95,96)(H4,75,76,77)/t39-,40-,41+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.56E+4	-6.20	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