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BDBM50079488 Arginyl Ketomethylene analogue::CHEMBL414974

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)CNC(=O)CNC(=O)CNC(=O)CNCC(=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=CLUUHCRTLSWYFA-XARPGLJESA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50079488   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079488
PNG
(Arginyl Ketomethylene analogue | CHEMBL414974)
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)CNC(=O)CNC(=O)CNC(=O)CNCC(=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/C95H135N23O32/c1-5-51(4)81(93(148)118-38-14-21-68(118)91(146)111-60(29-34-78(131)132)83(138)108-59(28-33-77(129)130)84(139)114-65(42-54-22-24-55(119)25-23-54)88(143)113-63(39-50(2)3)86(141)112-62(94(149)150)26-31-70(97)121)116-85(140)61(30-35-79(133)134)109-82(137)58(27-32-76(127)128)110-87(142)64(41-53-17-10-7-11-18-53)115-89(144)66(43-80(135)136)106-75(126)49-105-74(125)48-104-73(124)47-103-72(123)46-102-71(122)45-100-44-69(120)57(19-12-36-101-95(98)99)107-90(145)67-20-13-37-117(67)92(147)56(96)40-52-15-8-6-9-16-52/h6-11,15-18,22-25,50-51,56-68,81,100,119H,5,12-14,19-21,26-49,96H2,1-4H3,(H2,97,121)(H,102,122)(H,103,123)(H,104,124)(H,105,125)(H,106,126)(H,107,145)(H,108,138)(H,109,137)(H,110,142)(H,111,146)(H,112,141)(H,113,143)(H,114,139)(H,115,144)(H,116,140)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,149,150)(H4,98,99,101)/t51-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,81+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
0.0830n/an/an/an/an/an/an/an/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