BDBM50079486 Arginyl Ketomethylene analogue::CHEMBL415237

SMILES: CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CCCCCNC(=O)CNCC(=O)NCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)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](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O

InChI Key: InChIKey=HFLVYBXAJPEXFH-XRHQJFEISA-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 = 50079486   

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))	BDBM50079486 (Arginyl Ketomethylene analogue | CHEMBL415237) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CCCCCNC(=O)CNCC(=O)NCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)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](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O Show InChI InChI=1S/C97H140N22O31/c1-5-54(4)83(95(148)119-43-17-24-71(119)93(146)112-63(33-38-80(131)132)85(138)109-62(32-37-79(129)130)86(139)115-68(47-57-26-28-58(120)29-27-57)90(143)114-66(44-53(2)3)88(141)113-65(96(149)150)30-35-73(99)122)117-87(140)64(34-39-81(133)134)110-84(137)61(31-36-78(127)128)111-89(142)67(46-56-20-11-7-12-21-56)116-91(144)69(48-82(135)136)107-77(126)52-106-74(123)25-13-8-14-40-103-75(124)50-102-51-76(125)105-49-72(121)60(22-15-41-104-97(100)101)108-92(145)70-23-16-42-118(70)94(147)59(98)45-55-18-9-6-10-19-55/h6-7,9-12,18-21,26-29,53-54,59-71,83,102,120H,5,8,13-17,22-25,30-52,98H2,1-4H3,(H2,99,122)(H,103,124)(H,105,125)(H,106,123)(H,107,126)(H,108,145)(H,109,138)(H,110,137)(H,111,142)(H,112,146)(H,113,141)(H,114,143)(H,115,139)(H,116,144)(H,117,140)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,149,150)(H4,100,101,104)/t54-,59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,83+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	7.30	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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