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Compile Data Set for Download or QSAR

Found 102 hits of ki data for polymerid = 5550   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM?mit=repeat
Kd
nM
EC50/IC50
nM?mit=repeat
koff
s-1
kon
M-1s-1
pHTemp
°C
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50009575
PNG
(CHEMBL3234446)
Show SMILES CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C96H156N34O20S/c1-55(2)47-67(83(140)127-71(53-131)86(143)125-69(50-58-51-109-54-115-58)85(142)116-60(26-11-13-38-98)78(135)114-52-76(133)128-43-18-31-72(128)87(144)122-66(36-46-151-3)91(148)130-45-20-33-74(130)89(146)126-70(92(149)150)49-57-23-8-5-9-24-57)124-81(138)63(29-16-41-112-95(105)106)120-88(145)73-32-19-44-129(73)90(147)65(30-17-42-113-96(107)108)121-82(139)64(34-35-75(100)132)119-80(137)61(27-14-39-110-93(101)102)117-79(136)62(28-15-40-111-94(103)104)118-84(141)68(48-56-21-6-4-7-22-56)123-77(134)59(99)25-10-12-37-97/h4-9,21-24,51,54-55,59-74,131H,10-20,25-50,52-53,97-99H2,1-3H3,(H2,100,132)(H,109,115)(H,114,135)(H,116,142)(H,117,136)(H,118,141)(H,119,137)(H,120,145)(H,121,139)(H,122,144)(H,123,134)(H,124,138)(H,125,143)(H,126,146)(H,127,140)(H,149,150)(H4,101,102,110)(H4,103,104,111)(H4,105,106,112)(H4,107,108,113)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1
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PC sid
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Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-angiotensin 2 from human angiotensin 2 type-1 receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)


Article DOI: 10.1021/jm401789v
BindingDB Entry DOI: 10.7270/Q21J9C9F
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50009559
PNG
(CHEMBL3234453)
Show SMILES [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=[NH2+])n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C59H75N11O9S3.3C2HF3O2/c1-8-69(9-2)42-20-23-47-52(32-42)79-53-33-43(70(10-3)11-4)21-24-48(53)56(47)49-25-22-46(35-54(49)82(76,77)78)81(74,75)61-28-16-15-19-50(63-55(71)34-45-38-80-59(60)67(45)7)57(72)64-51(58(73)62-41-26-29-65(5)30-27-41)31-44-37-68(39-66(44)6)36-40-17-13-12-14-18-40;3*3-2(4,5)1(6)7/h12-14,17-18,20-25,32-33,35,37-39,41,50-51,60-61H,8-11,15-16,19,26-31,34,36H2,1-7H3,(H2-2,62,63,64,71,72,73,76,77,78);3*(H,6,7)/t50-,51-;;;/m0.../s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+6n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-angiotensin 2 from human angiotensin 2 type-1 receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis


J Med Chem 57: 2908-19 (2014)


Article DOI: 10.1021/jm401789v
BindingDB Entry DOI: 10.7270/Q21J9C9F
More data for this
Ligand-Target Pair
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