BDBM21742 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(carbamoylamino)propyl]-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, 5

SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)N2)[C@@H](C)O)[C@@H](C)CC

InChI Key: InChIKey=QTRKWYWQPXRSJM-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 = 21742   

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))	BDBM21742 (2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...) Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)N2)[C@@H](C)O)[C@@H](C)CC |r| Show InChI InChI=1S/C67H103N17O19S2/c1-6-35(3)51-62(98)78-44-33-104-105-34-45(77-55(91)39(20-13-25-70-67(69)103)72-49(87)31-71-54(90)41(30-50(88)89)74-60(96)46-21-14-26-82(46)64(100)42(75-58(44)94)29-38-17-9-8-10-18-38)59(95)81-53(37(5)86)63(99)73-40(19-11-12-24-68)56(92)76-43(32-85)57(93)80-52(36(4)7-2)66(102)84-28-16-23-48(84)65(101)83-27-15-22-47(83)61(97)79-51/h8-10,17-18,35-37,39-48,51-53,85-86H,6-7,11-16,19-34,68H2,1-5H3,(H,71,90)(H,72,87)(H,73,99)(H,74,96)(H,75,94)(H,76,92)(H,77,91)(H,78,98)(H,79,97)(H,80,93)(H,81,95)(H,88,89)(H3,69,70,103)/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	2.25E+4	-6.27	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))	BDBM21742 (2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...) Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)N2)[C@@H](C)O)[C@@H](C)CC |r| Show InChI InChI=1S/C67H103N17O19S2/c1-6-35(3)51-62(98)78-44-33-104-105-34-45(77-55(91)39(20-13-25-70-67(69)103)72-49(87)31-71-54(90)41(30-50(88)89)74-60(96)46-21-14-26-82(46)64(100)42(75-58(44)94)29-38-17-9-8-10-18-38)59(95)81-53(37(5)86)63(99)73-40(19-11-12-24-68)56(92)76-43(32-85)57(93)80-52(36(4)7-2)66(102)84-28-16-23-48(84)65(101)83-27-15-22-47(83)61(97)79-51/h8-10,17-18,35-37,39-48,51-53,85-86H,6-7,11-16,19-34,68H2,1-5H3,(H,71,90)(H,72,87)(H,73,99)(H,74,96)(H,75,94)(H,76,92)(H,77,91)(H,78,98)(H,79,97)(H,80,93)(H,81,95)(H,88,89)(H3,69,70,103)/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	8.27E+5	-4.16	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