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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Monomerid = 50022863   
Target/Host
(Institution)
LigandTarget/Host
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
Renin


(Homo sapiens (Human))
BDBM50022863
PNG
(2-[2-(2-{[7-(2-tert-Butoxycarbonylamino-3-phenyl-p...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1COCCCCCCCN([C@H](C)C(=O)N1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
Show InChI InChI=1S/C45H70N8O10/c1-10-29(4)37(41(57)48-34(43(59)61-9)24-32-25-46-27-47-32)52-40(56)36(28(2)3)51-39(55)35-26-62-22-18-13-11-12-17-21-53(30(5)38(54)49-35)42(58)33(23-31-19-15-14-16-20-31)50-44(60)63-45(6,7)8/h14-16,19-20,25,27-30,33-37H,10-13,17-18,21-24,26H2,1-9H3,(H,46,47)(H,48,57)(H,49,54)(H,50,60)(H,51,55)(H,52,56)/t29-,30+,33-,34-,35+,36-,37-/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 2.70E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 31: 284-95 (1988)


Article DOI: 10.1021/jm00397a003
BindingDB Entry DOI: 10.7270/Q2S75FBX
More data for this
Ligand-Target Pair
Renin


(Mus musculus)
BDBM50022863
PNG
(2-[2-(2-{[7-(2-tert-Butoxycarbonylamino-3-phenyl-p...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1COCCCCCCCN([C@H](C)C(=O)N1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
Show InChI InChI=1S/C45H70N8O10/c1-10-29(4)37(41(57)48-34(43(59)61-9)24-32-25-46-27-47-32)52-40(56)36(28(2)3)51-39(55)35-26-62-22-18-13-11-12-17-21-53(30(5)38(54)49-35)42(58)33(23-31-19-15-14-16-20-31)50-44(60)63-45(6,7)8/h14-16,19-20,25,27-30,33-37H,10-13,17-18,21-24,26H2,1-9H3,(H,46,47)(H,48,57)(H,49,54)(H,50,60)(H,51,55)(H,52,56)/t29-,30+,33-,34-,35+,36-,37-/m0/s1
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 3.60E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mouse renin


J Med Chem 31: 284-95 (1988)


Article DOI: 10.1021/jm00397a003
BindingDB Entry DOI: 10.7270/Q2S75FBX
More data for this
Ligand-Target Pair