BDBM50079484 Arginyl Ketomethylene analogue::CHEMBL410552

SMILES: CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=ROKQTQOQWVKKRR-GEHIYGRWSA-N

Data: 1 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 1 hit for monomerid = 50079484   

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
Prothrombin (Homo sapiens (Human))	BDBM50079484 (Arginyl Ketomethylene analogue | CHEMBL410552) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C69H100N14O27/c1-5-34(2)57(81-66(106)49-14-9-27-82(49)67(107)42(21-25-54(92)93)77-62(102)45(30-38-15-17-39(85)18-16-38)80-64(104)47(32-56(96)97)74-51(87)33-71-59(99)46(31-50(70)86)73-36(4)84)68(108)83-28-10-13-48(83)65(105)76-41(20-24-53(90)91)61(101)75-40(19-23-52(88)89)60(100)72-35(3)58(98)79-44(29-37-11-7-6-8-12-37)63(103)78-43(69(109)110)22-26-55(94)95/h15-18,34-35,37,40-49,57,85H,5-14,19-33H2,1-4H3,(H2,70,86)(H,71,99)(H,72,100)(H,73,84)(H,74,87)(H,75,101)(H,76,105)(H,77,102)(H,78,103)(H,79,98)(H,80,104)(H,81,106)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,109,110)/t34-,35+,40+,41+,42+,43-,44+,45+,46+,47+,48+,49+,57+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	159	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Research Council Canada Curated by ChEMBL					Assay Description Inhibitory constant against thrombin				J Med Chem 42: 3109-15 (1999) Article DOI: 10.1021/jm9807297 BindingDB Entry DOI: 10.7270/Q2VQ31WT
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