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PubChem AID 588359

Compile data set for download or QSAR
Found 19 hits of Enzyme Inhibition Constant Data   
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
Apelin receptor


(Homo sapiens (Human))		BDBM80072
PNG
((6E)-6-[1-(2-quinolin-2-ylhydrazinyl)ethylidene]cy...)
Show SMILES CC(N=Nc1ccc2ccccc2n1)c1ccccc1O |w:2.1|
Show InChI InChI=1S/C17H15N3O/c1-12(14-7-3-5-9-16(14)21)19-20-17-11-10-13-6-2-4-8-15(13)18-17/h2-12,21H,1H3
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n/an/a 4.12E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM72680
PNG
(5-[5-(4-Chloro-phenyl)-pyrazolidin-3-ylidene]-1,3-...)
Show SMILES CN1C(=O)C(C2CC(N=N2)c2ccc(Cl)cc2)C(=O)N(C)C1=O |c:8|
Show InChI InChI=1S/C15H15ClN4O3/c1-19-13(21)12(14(22)20(2)15(19)23)11-7-10(17-18-11)8-3-5-9(16)6-4-8/h3-6,10-12H,7H2,1-2H3
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n/an/a 7.22E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM79987
PNG
(5-(4-chlorophenyl)-N-[(2-hydroxy-5-methyl-phenyl)t...)
Show SMILES Cc1ccc(O)c(NC(=S)NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C19H15ClN2O3S/c1-11-2-7-15(23)14(10-11)21-19(26)22-18(24)17-9-8-16(25-17)12-3-5-13(20)6-4-12/h2-10,23H,1H3,(H2,21,22,24,26)
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n/an/a 7.68E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM80094
PNG
(AESCINE | MLS002695979 | SMR000127404 | cid_162110...)
Show SMILES C\C=C(/C)C(=O)OC1[C@H](OC(C)=O)C2(CO)[C@H](O)C[C@]3(C)C(=CCC4C5(C)CCC(O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@](C)(CO)C5CCC34C)C2CC1(C)C |c:21|
Show InChI InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26?,27-,28-,29?,30?,31-,32?,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43?,44+,47+,48-,49-,51?,52-,53?,54-,55?/m1/s1
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n/an/a 9.07E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM80031
PNG
(MLS001002995 | N-(4-morpholin-4-ylsulfonylphenyl)-...)
Show SMILES O=C(CSc1cccc2cccnc12)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C21H21N3O4S2/c25-20(15-29-19-5-1-3-16-4-2-10-22-21(16)19)23-17-6-8-18(9-7-17)30(26,27)24-11-13-28-14-12-24/h1-10H,11-15H2,(H,23,25)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM70948
PNG
(1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-2-...)
Show SMILES COC(=O)C1=NN(C(=O)c2cccc(Br)c2)C(O)(C1)c1ccc(Cl)cc1 |t:4|
Show InChI InChI=1S/C18H14BrClN2O4/c1-26-17(24)15-10-18(25,12-5-7-14(20)8-6-12)22(21-15)16(23)11-3-2-4-13(19)9-11/h2-9,25H,10H2,1H3
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n/an/a 1.21E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM60214
PNG
(4-chloranyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)benza...)
Show SMILES Clc1ccc(cc1)C(=O)Nc1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C15H10ClN3O2/c16-12-8-6-10(7-9-12)13(20)17-15-19-18-14(21-15)11-4-2-1-3-5-11/h1-9H,(H,17,19,20)
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n/an/a 1.39E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM80006
PNG
(2,5-diphenyl-N'-(phenylcarbonyl)pyrazole-3-carbohy...)
Show SMILES O=C(NNC(=O)c1ccccc1)c1cc(nn1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H18N4O2/c28-22(18-12-6-2-7-13-18)24-25-23(29)21-16-20(17-10-4-1-5-11-17)26-27(21)19-14-8-3-9-15-19/h1-16H,(H,24,28)(H,25,29)
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n/an/a 1.48E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM66015
PNG
(5-nitro-2-[3-(trifluoromethyl)phenyl]sulfonyl-pyri...)
Show SMILES [O-][N+](=O)c1ccc(nc1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C12H7F3N2O4S/c13-12(14,15)8-2-1-3-10(6-8)22(20,21)11-5-4-9(7-16-11)17(18)19/h1-7H
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n/an/a 1.88E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM52304
PNG
(1-(3-Methoxy-propyl)-3-(1-methyl-1H-benzoimidazol-...)
Show SMILES COCCCn1c(N)c(-c2nc3ccccc3n2C)c2nc3ccccc3nc12 |(9.35,-7.82,;8.88,-6.36,;9.91,-5.21,;9.43,-3.75,;10.46,-2.6,;9.98,-1.14,;10.88,.1,;12.42,.1,;9.98,1.34,;10.46,2.81,;11.91,3.28,;11.92,4.81,;13.07,5.83,;12.75,7.34,;11.28,7.82,;10.14,6.79,;10.46,5.28,;9.56,4.05,;8.02,4.05,;8.52,.87,;7.19,1.64,;5.85,.87,;4.48,1.7,;3.08,.91,;3.08,-.7,;4.48,-1.49,;5.85,-.67,;7.19,-1.44,;8.52,-.67,)|
Show InChI InChI=1S/C22H22N6O/c1-27-17-11-6-5-10-16(17)26-21(27)18-19-22(28(20(18)23)12-7-13-29-2)25-15-9-4-3-8-14(15)24-19/h3-6,8-11H,7,12-13,23H2,1-2H3
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n/an/a 1.93E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM54506
PNG
(5-chloranyl-N-(4-fluorophenyl)-2-[(2-methylphenyl)...)
Show SMILES Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C19H15ClFN3O3S/c1-12-4-2-3-5-13(12)11-28(26,27)19-22-10-16(20)17(24-19)18(25)23-15-8-6-14(21)7-9-15/h2-10H,11H2,1H3,(H,23,25)
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n/an/a 1.97E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM54428
PNG
(2-(4-methylphenyl)sulfonyl-5-nitro-pyridine | 2-(4...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)c1ccc(cn1)[N+]([O-])=O
Show InChI InChI=1S/C12H10N2O4S/c1-9-2-5-11(6-3-9)19(17,18)12-7-4-10(8-13-12)14(15)16/h2-8H,1H3
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n/an/a 2.34E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM83208
PNG
(6-tert-butyl-N-[(Z)-2-pyridinylmethylideneamino]-2...)
Show SMILES CC(C)(C)c1ccc2OCC(Oc2c1)C(=O)N\N=C/c1ccccn1
Show InChI InChI=1S/C19H21N3O3/c1-19(2,3)13-7-8-15-16(10-13)25-17(12-24-15)18(23)22-21-11-14-6-4-5-9-20-14/h4-11,17H,12H2,1-3H3,(H,22,23)/b21-11-
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n/an/a 2.88E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM80039
PNG
(2-[2-(dimethylamino)ethylsulfanyl]-5-(4-fluorophen...)
Show SMILES CN(C)CCSc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C23H22FN3OS2/c1-15-19(16-9-11-17(24)12-10-16)20-21(30-15)25-23(29-14-13-26(2)3)27(22(20)28)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3
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n/an/a 3.09E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM83206
PNG
(1-[3-(4-tert-butylphenoxy)propyl]-7-methyl-indole-...)
Show SMILES Cc1cccc2C(=O)C(=O)N(CCCOc3ccc(cc3)C(C)(C)C)c12
Show InChI InChI=1S/C22H25NO3/c1-15-7-5-8-18-19(15)23(21(25)20(18)24)13-6-14-26-17-11-9-16(10-12-17)22(2,3)4/h5,7-12H,6,13-14H2,1-4H3
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n/an/a>6.66E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM80050
PNG
(4-(1-o-toluoylisonipecotoyl)piperazine-1-carboxyli...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)C1CCN(CC1)C(=O)c1ccccc1C
Show InChI InChI=1S/C21H29N3O4/c1-3-28-21(27)24-14-12-23(13-15-24)19(25)17-8-10-22(11-9-17)20(26)18-7-5-4-6-16(18)2/h4-7,17H,3,8-15H2,1-2H3
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n/an/a>6.66E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM70650
PNG
(2-[(4-chlorobenzyl)sulfanyl]-6-methyl-4-(2-thienyl...)
Show SMILES CN1CCc2nc(SCc3ccc(Cl)cc3)c(C#N)c(-c3cccs3)c2C1
Show InChI InChI=1S/C21H18ClN3S2/c1-25-9-8-18-17(12-25)20(19-3-2-10-26-19)16(11-23)21(24-18)27-13-14-4-6-15(22)7-5-14/h2-7,10H,8-9,12-13H2,1H3
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n/an/a>6.66E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM37226
PNG
(7-(hydroxymethyl)-2-(2-phenylphenyl)-4,7a-dihydro-...)
Show SMILES [H]C12OC(CO)(C=C1)c1c(O)n(c(O)c21)-c1ccccc1-c1ccccc1 |c:6,TLB:12:14:2:6.7,THB:9:8:2:6.7,(14.72,4.09,;14.74,2.55,;13.6,4.07,;14.34,1.07,;13.94,-.42,;15.03,-1.51,;17.16,-.1,;17.56,1.38,;11.67,-.47,;10.64,-1.61,;10.96,-3.12,;9.24,-.99,;9.4,.54,;9.19,2.06,;10.9,.86,;7.91,-1.76,;7.91,-3.3,;6.58,-4.07,;5.24,-3.3,;5.24,-1.76,;6.58,-.99,;5.59,.19,;6.11,1.64,;5.12,2.82,;3.61,2.55,;3.08,1.11,;4.07,-.07,)|
Show InChI InChI=1S/C21H17NO4/c23-12-21-11-10-16(26-21)17-18(21)20(25)22(19(17)24)15-9-5-4-8-14(15)13-6-2-1-3-7-13/h1-11,16,23-25H,12H2
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n/an/a>6.66E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM83205
PNG
((E,2S,3R)-2-amino-4-octadecene-1,3-diol | (E,2S,3R...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO
Show InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
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n/an/a>6.66E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B856NC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%