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Compile Data Set for Download or QSAR

Found 18 hits of ic50 data for polymerid = 2160   
Target
(Institution)
LigandTarget
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
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21489
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dichlorophenyl)...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
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n/an/a 0.440n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ACE2


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21489
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dichlorophenyl)...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
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n/an/a 0.440n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...


J Am Chem Soc 124: 11852-3 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21488
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dimethylphenyl)...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(C)cc(C)c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C21H29N3O4/c1-13(2)5-18(20(25)26)23-19(21(27)28)9-17-10-22-12-24(17)11-16-7-14(3)6-15(4)8-16/h6-8,10,12-13,18-19,23H,5,9,11H2,1-4H3,(H,25,26)(H,27,28)/t18-,19-/m0/s1
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n/an/a 1.40n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...


J Am Chem Soc 124: 11852-3 (2002)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21486
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3-methylphenyl)meth...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cccc(C)c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C20H27N3O4/c1-13(2)7-17(19(24)25)22-18(20(26)27)9-16-10-21-12-23(16)11-15-6-4-5-14(3)8-15/h4-6,8,10,12-13,17-18,22H,7,9,11H2,1-3H3,(H,24,25)(H,26,27)/t17-,18-/m0/s1
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n/an/a 4.20n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...


J Am Chem Soc 124: 11852-3 (2002)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21487
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3,4-dimethylphenyl)...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(C)c(C)c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C21H29N3O4/c1-13(2)7-18(20(25)26)23-19(21(27)28)9-17-10-22-12-24(17)11-16-6-5-14(3)15(4)8-16/h5-6,8,10,12-13,18-19,23H,7,9,11H2,1-4H3,(H,25,26)(H,27,28)/t18-,19-/m0/s1
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n/an/a 10n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...


J Am Chem Soc 124: 11852-3 (2002)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50233797
PNG
(CHEMBL436639 | DX-600)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(C)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)CNC(=O)CN)[C@@H](C)O
Show InChI InChI=1S/C140H184N34O39S2/c1-72(2)50-100-137(211)172-47-15-25-110(172)134(208)167-104(68-176)128(202)168-105(130(204)159-98(57-81-64-145-71-152-81)125(199)166-103(67-175)127(201)157-94(52-76-28-36-83(180)37-29-76)122(196)160-99(58-115(188)189)118(192)151-61-73(3)177)69-214-215-70-106(169-135(209)117(74(4)178)170-126(200)96(54-78-32-40-85(182)41-33-78)162-132(206)108-23-14-49-174(108)139(213)102(59-116(190)191)165-133(207)109-24-12-46-171(109)136(210)92(42-43-114(186)187)153-113(185)66-150-112(184)65-149-111(183)60-142)129(203)155-90(20-9-10-44-141)119(193)158-97(55-79-62-147-88-18-7-5-16-86(79)88)124(198)164-101(56-80-63-148-89-19-8-6-17-87(80)89)138(212)173-48-13-22-107(173)131(205)161-95(53-77-30-38-84(181)39-31-77)123(197)156-93(51-75-26-34-82(179)35-27-75)121(195)154-91(120(194)163-100)21-11-45-146-140(143)144/h5-8,16-19,26-41,62-64,71-72,74,90-110,117,147-148,175-176,178-182H,9-15,20-25,42-61,65-70,141-142H2,1-4H3,(H,145,152)(H,149,183)(H,150,184)(H,151,192)(H,153,185)(H,154,195)(H,155,203)(H,156,197)(H,157,201)(H,158,193)(H,159,204)(H,160,196)(H,161,205)(H,162,206)(H,163,194)(H,164,198)(H,165,207)(H,166,199)(H,167,208)(H,168,202)(H,169,209)(H,170,200)(H,186,187)(H,188,189)(H,190,191)(H4,143,144,146)/t74-,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,117+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ACE2


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21491
PNG
((2S)-2-{[(1S)-1-carboxy-2-[1-(2-cyclohexylpropan-2...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1C(C)(C)C1CCCCC1)C(O)=O)C(O)=O
Show InChI InChI=1S/C21H35N3O4/c1-14(2)10-17(19(25)26)23-18(20(27)28)11-16-12-22-13-24(16)21(3,4)15-8-6-5-7-9-15/h12-15,17-18,23H,5-11H2,1-4H3,(H,25,26)(H,27,28)/t17-,18-/m0/s1
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n/an/a 10n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...


J Am Chem Soc 124: 11852-3 (2002)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21482
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(4-chlorophenyl)meth...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(Cl)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H24ClN3O4/c1-12(2)7-16(18(24)25)22-17(19(26)27)8-15-9-21-11-23(15)10-13-3-5-14(20)6-4-13/h3-6,9,11-12,16-17,22H,7-8,10H2,1-2H3,(H,24,25)(H,26,27)/t16-,17-/m0/s1
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n/an/a 21n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...


J Am Chem Soc 124: 11852-3 (2002)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21484
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(4-methylphenyl)meth...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(C)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C20H27N3O4/c1-13(2)8-17(19(24)25)22-18(20(26)27)9-16-10-21-12-23(16)11-15-6-4-14(3)5-7-15/h4-7,10,12-13,17-18,22H,8-9,11H2,1-3H3,(H,24,25)(H,26,27)/t17-,18-/m0/s1
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n/an/a 32n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...


J Am Chem Soc 124: 11852-3 (2002)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21483
PNG
((2S)-2-{[(1S)-1-carboxy-2-(1-{[4-(trifluoromethoxy...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(OC(F)(F)F)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C20H24F3N3O5/c1-12(2)7-16(18(27)28)25-17(19(29)30)8-14-9-24-11-26(14)10-13-3-5-15(6-4-13)31-20(21,22)23/h3-6,9,11-12,16-17,25H,7-8,10H2,1-2H3,(H,27,28)(H,29,30)/t16-,17-/m0/s1
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n/an/a 52n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...


J Am Chem Soc 124: 11852-3 (2002)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21481
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(4-nitrophenyl)methy...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(cc1)[N+]([O-])=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H24N4O6/c1-12(2)7-16(18(24)25)21-17(19(26)27)8-15-9-20-11-22(15)10-13-3-5-14(6-4-13)23(28)29/h3-6,9,11-12,16-17,21H,7-8,10H2,1-2H3,(H,24,25)(H,26,27)/t16-,17-/m0/s1
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n/an/a 76n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...


J Am Chem Soc 124: 11852-3 (2002)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21480
PNG
((2S)-2-{[(1S)-1-carboxy-2-[1-(cyclohexylmethyl)-1H...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1CC1CCCCC1)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H31N3O4/c1-13(2)8-16(18(23)24)21-17(19(25)26)9-15-10-20-12-22(15)11-14-6-4-3-5-7-14/h10,12-14,16-17,21H,3-9,11H2,1-2H3,(H,23,24)(H,25,26)/t16-,17-/m0/s1
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n/an/a 270n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...


J Am Chem Soc 124: 11852-3 (2002)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21485
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(2-methylphenyl)meth...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccccc1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C20H27N3O4/c1-13(2)8-17(19(24)25)22-18(20(26)27)9-16-10-21-12-23(16)11-15-7-5-4-6-14(15)3/h4-7,10,12-13,17-18,22H,8-9,11H2,1-3H3,(H,24,25)(H,26,27)/t17-,18-/m0/s1
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n/an/a 290n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...


J Am Chem Soc 124: 11852-3 (2002)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21478
PNG
((2S)-2-{[(1S)-2-(1-benzyl-1H-imidazol-5-yl)-1-carb...)
Show SMILES CC[C@H](N[C@@H](Cc1cncn1Cc1ccccc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C17H21N3O4/c1-2-14(16(21)22)19-15(17(23)24)8-13-9-18-11-20(13)10-12-6-4-3-5-7-12/h3-7,9,11,14-15,19H,2,8,10H2,1H3,(H,21,22)(H,23,24)/t14-,15-/m0/s1
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n/an/a 300n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...


J Am Chem Soc 124: 11852-3 (2002)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM21479
PNG
((2S)-2-{[(1S)-2-(1-benzyl-1H-imidazol-5-yl)-1-carb...)
Show SMILES OC(=O)[C@H](Cc1cncn1Cc1ccccc1)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C22H23N3O4/c26-21(27)19(11-16-7-3-1-4-8-16)24-20(22(28)29)12-18-13-23-15-25(18)14-17-9-5-2-6-10-17/h1-10,13,15,19-20,24H,11-12,14H2,(H,26,27)(H,28,29)/t19-,20-/m0/s1
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n/an/a 340n/an/an/an/a6.522



Millennium Pharmaceuticals



Assay Description
Enzyme assay was conducted in 384-well microplates format. Activity was monitored by measuring increase in fluorescence (excitation @320 nm, emission...


J Am Chem Soc 124: 11852-3 (2002)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50233798
PNG
(CHEMBL398940 | N-(2-aminoethyl)-1-aziridine-ethana...)
Show SMILES NCCNCCN1CC1
Show InChI InChI=1S/C6H15N3/c7-1-2-8-3-4-9-5-6-9/h8H,1-7H2
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n/an/a 5.70E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ACE2


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM52871
PNG
((E)-3-[5-(5-Chloro-2-methyl-phenyl)-furan-2-yl]-2-...)
Show SMILES Cc1nnc(SC(=Cc2ccc(o2)-c2cc(Cl)ccc2C)C(O)=O)[nH]1
Show InChI InChI=1S/C17H14ClN3O3S/c1-9-3-4-11(18)7-13(9)14-6-5-12(24-14)8-15(16(22)23)25-17-19-10(2)20-21-17/h3-8H,1-2H3,(H,22,23)(H,19,20,21)
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n/an/a 6.20E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ACE2


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Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50005641
PNG
(CHEMBL3235416)
Show SMILES CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(O)=O
Show InChI InChI=1S/C20H27N5O4/c1-21-20(29)17(10-16-11-22-14-23-16)24-18(26)12-25(13-19(27)28)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,29)(H,22,23)(H,24,26)(H,27,28)/t17-/m0/s1
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MMDB

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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACE2-mediated amyloid beta hydrolysis using Mca-Tyr-Val-Ala-Asp-Pro-Ala-Lys-(DNP)-OH as substrate after 20 mins by fl...


Citation and Details
More data for this
Ligand-Target Pair