BDBM50079485 Arginyl Ketomethylene analogue::CHEMBL414489

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)CNC(=O)CNC(=O)CNC(=O)CN(CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(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](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(O)=O)C(O)=O

InChI Key: InChIKey=SZDLWSBKFIPTLU-AFJKTIMTSA-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 = 50079485   

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))	BDBM50079485 (Arginyl Ketomethylene analogue | CHEMBL414489) 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)CNC(=O)CNC(=O)CNC(=O)CN(CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(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](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(O)=O)C(O)=O Show InChI InChI=1S/C99H144N22O33/c1-4-53(2)85(97(152)121-40-14-21-72(121)93(148)111-64(32-35-81(133)134)86(141)110-63(31-34-80(131)132)87(142)113-68(44-58-25-29-60(124)30-26-58)89(144)114-66(42-56-17-9-6-10-18-56)90(145)116-70(98(153)154)46-84(139)140)117-94(149)73-22-13-39-120(73)96(151)65(33-36-82(135)136)112-88(143)67(43-57-23-27-59(123)28-24-57)115-91(146)69(45-83(137)138)108-78(129)50-106-76(127)48-104-75(126)47-105-77(128)49-107-79(130)52-118(54(3)122)51-74(125)62(19-11-37-103-99(101)102)109-92(147)71-20-12-38-119(71)95(150)61(100)41-55-15-7-5-8-16-55/h23-30,53,55-56,61-73,85,123-124H,4-22,31-52,100H2,1-3H3,(H,104,126)(H,105,128)(H,106,127)(H,107,130)(H,108,129)(H,109,147)(H,110,141)(H,111,148)(H,112,143)(H,113,142)(H,114,144)(H,115,146)(H,116,145)(H,117,149)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,153,154)(H4,101,102,103)/t53-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,85+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.00170	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
					More data for this Ligand-Target Pair