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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Serum albumin' AND taxid = 10090   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serum albumin


(Mus musculus)
BDBM50399329
PNG
(CHEMBL2180871)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N[C@@H](CCCCN)C(=O)NCCCCN=[N+]=[N-])C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CSSC[C@H](NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C109H167N31O30S2/c1-11-58(9)88(137-99(161)72(43-56(5)6)128-92(154)67(29-21-38-117-108(111)112)123-66(28-17-18-36-110)90(152)116-37-19-20-40-122-139-115)104(166)127-70(33-35-84(144)145)95(157)133-76(48-86(148)149)100(162)138-89(59(10)12-2)105(167)136-80-54-172-171-53-79(124-82(141)52-121-91(153)73(45-60-50-119-64-26-15-13-24-62(60)64)130-93(155)68(30-22-39-118-109(113)114)126-103(165)81-31-23-41-140(81)106(168)77(44-57(7)8)134-102(80)164)101(163)129-71(42-55(3)4)96(158)131-74(46-61-51-120-65-27-16-14-25-63(61)65)97(159)125-69(32-34-83(142)143)94(156)132-75(47-85(146)147)98(160)135-78(107(169)170)49-87(150)151/h13-16,24-27,50-51,55-59,66-81,88-89,119-120,123H,11-12,17-23,28-49,52-54,110H2,1-10H3,(H,116,152)(H,121,153)(H,124,141)(H,125,159)(H,126,165)(H,127,166)(H,128,154)(H,129,163)(H,130,155)(H,131,158)(H,132,156)(H,133,157)(H,134,164)(H,135,160)(H,136,167)(H,137,161)(H,138,162)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,169,170)(H4,111,112,117)(H4,113,114,118)/t58-,59-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,88-,89-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 24n/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Binding affinity to mouse serum albumin by fluorescence polarization assay


J Med Chem 55: 10187-97 (2012)

More data for this
Ligand-Target Pair