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Compile Data Set for Download or QSAR

Found 100 hits with Last Name = 'villinger' and Initial = 'a'   
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
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50412149
PNG
(CHEMBL497967)
Show SMILES O=C(NNc1cccc2ncccc12)C12CC3CC(CC(C3)C1)C2 |TLB:1:14:17:21.20.19,THB:15:16:19:23.14.22,15:14:17.16.21:19,22:14:17:21.20.19,22:20:17:23.15.14|
Show InChI InChI=1S/C20H23N3O/c24-19(20-10-13-7-14(11-20)9-15(8-13)12-20)23-22-18-5-1-4-17-16(18)3-2-6-21-17/h1-6,13-15,22H,7-12H2,(H,23,24)
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n/an/a 10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386566
PNG
(CHEMBL2048438)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)C(=O)NNc1c(Cl)cncc1Cl |TLB:12:9:4:2.7.1,7:1:4.5.8:10,0:1:4:8.9.10,THB:7:5:10:2.1.11,6:5:10:2.1.11,11:1:4:8.9.10,11:9:4:2.7.1|
Show InChI InChI=1S/C18H23Cl2N3O/c1-16-3-11-4-17(2,8-16)10-18(5-11,9-16)15(24)23-22-14-12(19)6-21-7-13(14)20/h6-7,11H,3-5,8-10H2,1-2H3,(H,21,22)(H,23,24)
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n/an/a 13n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50598327
PNG
(CHEMBL5178892)
Show SMILES O=C(NC(=S)Nc1cccc2cccnc12)c1ccc2OCOc2c1
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n/an/a 18n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50598327
PNG
(CHEMBL5178892)
Show SMILES O=C(NC(=S)Nc1cccc2cccnc12)c1ccc2OCOc2c1
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n/an/a 30n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50598318
PNG
(CHEMBL5205239)
Show SMILES Clc1ncccc1NC(=S)NC(=O)c1ccc2OCOc2c1
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n/an/a 34n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50598318
PNG
(CHEMBL5205239)
Show SMILES Clc1ncccc1NC(=S)NC(=O)c1ccc2OCOc2c1
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n/an/a 34n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50598326
PNG
(CHEMBL5206892)
Show SMILES CC(C)c1ccc(NC(=S)NC(=O)c2ccc3OCOc3c2)c(Br)c1
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n/an/a 39n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50598320
PNG
(CHEMBL5174305)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=S)NC(=O)c2ccc3OCOc3c2)cc1
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n/an/a 45n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50598320
PNG
(CHEMBL5174305)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=S)NC(=O)c2ccc3OCOc3c2)cc1
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n/an/a 47n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50598322
PNG
(CHEMBL5200114)
Show SMILES FC(F)(F)c1ccc(Br)c(NC(=S)NC(=O)c2ccc3OCOc3c2)c1Br
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n/an/a 55n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50598319
PNG
(CHEMBL5194724)
Show SMILES NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc3OCOc3c2)c1
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n/an/a 110n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50598319
PNG
(CHEMBL5194724)
Show SMILES NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc3OCOc3c2)c1
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n/an/a 173n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(Homo sapiens (Human))		BDBM50598316
PNG
(CHEMBL5184613)
Show SMILES Oc1c(Cl)cc(NC(=S)NC(=O)c2ccc3OCOc3c2)cc1Cl
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n/an/a 247n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(Homo sapiens (Human))		BDBM50598317
PNG
(CHEMBL5208562)
Show SMILES [O-][N+](=O)c1ccc(NC(=S)NC(=O)c2ccc3OCOc3c2)cc1
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n/an/a 634n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50598315
PNG
(CHEMBL5186938)
Show SMILES Oc1ccc(NC(=S)NC(=O)c2ccc3OCOc3c2)cc1
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n/an/a 902n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506159
PNG
(CHEMBL1532400)
Show SMILES CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
Show InChI InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
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n/an/a 904n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50598327
PNG
(CHEMBL5178892)
Show SMILES O=C(NC(=S)Nc1cccc2cccnc12)c1ccc2OCOc2c1
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n/an/a 908n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50598318
PNG
(CHEMBL5205239)
Show SMILES Clc1ncccc1NC(=S)NC(=O)c1ccc2OCOc2c1
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n/an/a 935n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50598320
PNG
(CHEMBL5174305)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=S)NC(=O)c2ccc3OCOc3c2)cc1
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n/an/a 1.05E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
Intestinal-type alkaline phosphatase


(Bos taurus (Cattle))		BDBM50234715
PNG
(CHEMBL4069497)
Show SMILES COc1ccc(cc1)-c1c([nH]c2ccc(N)cc2c1=O)-c1ccc(C)cc1
Show InChI InChI=1S/C23H20N2O2/c1-14-3-5-16(6-4-14)22-21(15-7-10-18(27-2)11-8-15)23(26)19-13-17(24)9-12-20(19)25-22/h3-13H,24H2,1-2H3,(H,25,26)
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n/an/a 1.06E+3n/an/an/an/an/an/a



Universit£t Rostock

Curated by ChEMBL


Assay Description
Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured a...

Eur J Med Chem 126: 408-420 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.036
BindingDB Entry DOI: 10.7270/Q2DZ0BKR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50598315
PNG
(CHEMBL5186938)
Show SMILES Oc1ccc(NC(=S)NC(=O)c2ccc3OCOc3c2)cc1
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n/an/a 1.11E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50598321
PNG
(CHEMBL5172890)
Show SMILES FC(F)(F)c1cc(Br)cc(NC(=S)NC(=O)c2ccc3OCOc3c2)c1
PDB

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n/an/a 1.25E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Bos taurus (Cattle))		BDBM50234702
PNG
(CHEMBL4066927)
Show SMILES CC(c1ccccc1)n1c(-c2ccc(C)cc2)c(Br)c(=O)c2cc(ccc12)[N+]([O-])=O
Show InChI InChI=1S/C24H19BrN2O3/c1-15-8-10-18(11-9-15)23-22(25)24(28)20-14-19(27(29)30)12-13-21(20)26(23)16(2)17-6-4-3-5-7-17/h3-14,16H,1-2H3
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n/an/a 1.34E+3n/an/an/an/an/an/a



Universit£t Rostock

Curated by ChEMBL


Assay Description
Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectroph...

Eur J Med Chem 126: 408-420 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.036
BindingDB Entry DOI: 10.7270/Q2DZ0BKR
More data for this
Ligand-Target Pair
Intestinal-type alkaline phosphatase


(Bos taurus (Cattle))		BDBM50234719
PNG
(CHEMBL4062180)
Show SMILES CCCCCc1cc(=O)c2cc(ccc2n1Cc1ccc(OC)cc1)[N+]([O-])=O
Show InChI InChI=1S/C22H24N2O4/c1-3-4-5-6-17-14-22(25)20-13-18(24(26)27)9-12-21(20)23(17)15-16-7-10-19(28-2)11-8-16/h7-14H,3-6,15H2,1-2H3
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n/an/a 1.38E+3n/an/an/an/an/an/a



Universit£t Rostock

Curated by ChEMBL


Assay Description
Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured a...

Eur J Med Chem 126: 408-420 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.036
BindingDB Entry DOI: 10.7270/Q2DZ0BKR
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(Homo sapiens (Human))		BDBM50598313
PNG
(CHEMBL5191762)
Show SMILES Oc1ccccc1NC(=S)NC(=O)c1ccc2OCOc2c1
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n/an/a 1.42E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50598315
PNG
(CHEMBL5186938)
Show SMILES Oc1ccc(NC(=S)NC(=O)c2ccc3OCOc3c2)cc1
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n/an/a 1.45E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Bos taurus (Cattle))		BDBM50234719
PNG
(CHEMBL4062180)
Show SMILES CCCCCc1cc(=O)c2cc(ccc2n1Cc1ccc(OC)cc1)[N+]([O-])=O
Show InChI InChI=1S/C22H24N2O4/c1-3-4-5-6-17-14-22(25)20-13-18(24(26)27)9-12-21(20)23(17)15-16-7-10-19(28-2)11-8-16/h7-14H,3-6,15H2,1-2H3
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n/an/a 1.51E+3n/an/an/an/an/an/a



Universit£t Rostock

Curated by ChEMBL


Assay Description
Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectroph...

Eur J Med Chem 126: 408-420 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.036
BindingDB Entry DOI: 10.7270/Q2DZ0BKR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50598316
PNG
(CHEMBL5184613)
Show SMILES Oc1c(Cl)cc(NC(=S)NC(=O)c2ccc3OCOc3c2)cc1Cl
PDB

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n/an/a 1.64E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 5


(Homo sapiens (Human))		BDBM50598317
PNG
(CHEMBL5208562)
Show SMILES [O-][N+](=O)c1ccc(NC(=S)NC(=O)c2ccc3OCOc3c2)cc1
KEGG

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n/an/a 1.65E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Bos taurus (Cattle))		BDBM50234703
PNG
(CHEMBL4104578)
Show SMILES CCc1ccc(cc1)-c1c(-c2ccc(C)cc2)n(Cc2ccc(OC)cc2)c2ccc(cc2c1=O)[N+]([O-])=O
Show InChI InChI=1S/C32H28N2O4/c1-4-22-7-13-24(14-8-22)30-31(25-11-5-21(2)6-12-25)33(20-23-9-16-27(38-3)17-10-23)29-18-15-26(34(36)37)19-28(29)32(30)35/h5-19H,4,20H2,1-3H3
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n/an/a 1.66E+3n/an/an/an/an/an/a



Universit£t Rostock

Curated by ChEMBL


Assay Description
Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectroph...

Eur J Med Chem 126: 408-420 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.036
BindingDB Entry DOI: 10.7270/Q2DZ0BKR
More data for this
Ligand-Target Pair
Intestinal-type alkaline phosphatase


(Bos taurus (Cattle))		BDBM50234716
PNG
(CHEMBL4104441)
Show SMILES Cc1ccc(cc1)-c1[nH]c2ccc(NC(=O)C(F)(F)F)cc2c(=O)c1-c1ccc(C)cc1
Show InChI InChI=1S/C25H19F3N2O2/c1-14-3-7-16(8-4-14)21-22(17-9-5-15(2)6-10-17)30-20-12-11-18(13-19(20)23(21)31)29-24(32)25(26,27)28/h3-13H,1-2H3,(H,29,32)(H,30,31)
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n/an/a 1.67E+3n/an/an/an/an/an/a



Universit£t Rostock

Curated by ChEMBL


Assay Description
Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured a...

Eur J Med Chem 126: 408-420 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.036
BindingDB Entry DOI: 10.7270/Q2DZ0BKR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50598317
PNG
(CHEMBL5208562)
Show SMILES [O-][N+](=O)c1ccc(NC(=S)NC(=O)c2ccc3OCOc3c2)cc1
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n/an/a 1.89E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(Homo sapiens (Human))		BDBM50540409
PNG
(CHEBI:34941 | CHEMBL69234)
Show SMILES Cc1nc(\N=N\c2ccc(cc2S(O)(=O)=O)S(O)(=O)=O)c(COP(O)(O)=O)c(C=O)c1O
Show InChI InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+
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n/an/a 2.02E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
Intestinal-type alkaline phosphatase


(Bos taurus (Cattle))		BDBM50234717
PNG
(CHEMBL4076852)
Show SMILES COc1ccc(Cn2c(-c3ccc(C)cc3)c(-c3ccc(OC)cc3)c(=O)c3cc(ccc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C31H26N2O5/c1-20-4-8-23(9-5-20)30-29(22-10-15-26(38-3)16-11-22)31(34)27-18-24(33(35)36)12-17-28(27)32(30)19-21-6-13-25(37-2)14-7-21/h4-18H,19H2,1-3H3
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n/an/a 2.04E+3n/an/an/an/an/an/a



Universit£t Rostock

Curated by ChEMBL


Assay Description
Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured a...

Eur J Med Chem 126: 408-420 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.036
BindingDB Entry DOI: 10.7270/Q2DZ0BKR
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(Homo sapiens (Human))		BDBM50598314
PNG
(CHEMBL5190137)
Show SMILES Oc1cccc(NC(=S)NC(=O)c2ccc3OCOc3c2)c1
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n/an/a 2.09E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50598313
PNG
(CHEMBL5191762)
Show SMILES Oc1ccccc1NC(=S)NC(=O)c1ccc2OCOc2c1
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n/an/a 2.16E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50598319
PNG
(CHEMBL5194724)
Show SMILES NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc3OCOc3c2)c1
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n/an/a 2.17E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Bos taurus (Cattle))		BDBM50234721
PNG
(CHEMBL4081390)
Show SMILES COc1ccc(Cn2c(-c3ccc(C)cc3)c(-c3ccccc3C=O)c(=O)c3cc(ccc23)[N+]([O-])=O)cc1 |(41.76,-40.13,;43.1,-40.89,;44.43,-40.12,;44.42,-38.57,;45.75,-37.8,;47.09,-38.57,;48.42,-37.8,;48.41,-36.26,;49.76,-35.48,;51.09,-36.25,;51.09,-37.79,;52.42,-38.55,;53.76,-37.78,;55.09,-38.54,;53.75,-36.23,;52.41,-35.47,;49.75,-33.93,;51.09,-33.16,;52.42,-33.93,;53.75,-33.15,;53.75,-31.61,;52.4,-30.85,;51.08,-31.62,;49.74,-30.86,;49.73,-29.32,;48.4,-33.15,;48.39,-31.61,;47.06,-33.94,;45.73,-33.17,;44.4,-33.94,;44.4,-35.49,;45.73,-36.26,;47.07,-35.49,;43.07,-33.17,;43.07,-31.64,;41.73,-33.95,;47.1,-40.11,;45.77,-40.88,)|
Show InChI InChI=1S/C31H24N2O5/c1-20-7-11-22(12-8-20)30-29(26-6-4-3-5-23(26)19-34)31(35)27-17-24(33(36)37)13-16-28(27)32(30)18-21-9-14-25(38-2)15-10-21/h3-17,19H,18H2,1-2H3
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n/an/a 2.35E+3n/an/an/an/an/an/a



Universit£t Rostock

Curated by ChEMBL


Assay Description
Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectroph...

Eur J Med Chem 126: 408-420 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.036
BindingDB Entry DOI: 10.7270/Q2DZ0BKR
More data for this
Ligand-Target Pair
Intestinal-type alkaline phosphatase


(Bos taurus (Cattle))		BDBM50234701
PNG
(CHEMBL4094414)
Show SMILES COc1ccc(Cn2c(-c3ccc(C)cc3)c(Br)c(=O)c3cc(ccc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C24H19BrN2O4/c1-15-3-7-17(8-4-15)23-22(25)24(28)20-13-18(27(29)30)9-12-21(20)26(23)14-16-5-10-19(31-2)11-6-16/h3-13H,14H2,1-2H3
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n/an/a 2.43E+3n/an/an/an/an/an/a



Universit£t Rostock

Curated by ChEMBL


Assay Description
Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured a...

Eur J Med Chem 126: 408-420 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.036
BindingDB Entry DOI: 10.7270/Q2DZ0BKR
More data for this
Ligand-Target Pair
Intestinal-type alkaline phosphatase


(Bos taurus (Cattle))		BDBM50234702
PNG
(CHEMBL4066927)
Show SMILES CC(c1ccccc1)n1c(-c2ccc(C)cc2)c(Br)c(=O)c2cc(ccc12)[N+]([O-])=O
Show InChI InChI=1S/C24H19BrN2O3/c1-15-8-10-18(11-9-15)23-22(25)24(28)20-14-19(27(29)30)12-13-21(20)26(23)16(2)17-6-4-3-5-7-17/h3-14,16H,1-2H3
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n/an/a 2.47E+3n/an/an/an/an/an/a



Universit£t Rostock

Curated by ChEMBL


Assay Description
Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured a...

Eur J Med Chem 126: 408-420 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.036
BindingDB Entry DOI: 10.7270/Q2DZ0BKR
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Bos taurus (Cattle))		BDBM50234710
PNG
(CHEMBL4084870)
Show SMILES Cc1ccc(cc1)-c1cc(=O)c2cc(ccc2[nH]1)[N+]([O-])=O
Show InChI InChI=1S/C16H12N2O3/c1-10-2-4-11(5-3-10)15-9-16(19)13-8-12(18(20)21)6-7-14(13)17-15/h2-9H,1H3,(H,17,19)
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n/an/a 2.56E+3n/an/an/an/an/an/a



Universit£t Rostock

Curated by ChEMBL


Assay Description
Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectroph...

Eur J Med Chem 126: 408-420 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.036
BindingDB Entry DOI: 10.7270/Q2DZ0BKR
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Bos taurus (Cattle))		BDBM50234713
PNG
(CHEMBL4077772)
Show SMILES Cc1ccc(cc1)-c1[nH]c2ccc(cc2c(=O)c1-c1ccc(cc1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C23H15F3N2O3/c1-13-2-4-15(5-3-13)21-20(14-6-8-16(9-7-14)23(24,25)26)22(29)18-12-17(28(30)31)10-11-19(18)27-21/h2-12H,1H3,(H,27,29)
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n/an/a 2.69E+3n/an/an/an/an/an/a



Universit£t Rostock

Curated by ChEMBL


Assay Description
Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectroph...

Eur J Med Chem 126: 408-420 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.036
BindingDB Entry DOI: 10.7270/Q2DZ0BKR
More data for this
Ligand-Target Pair
Intestinal-type alkaline phosphatase


(Bos taurus (Cattle))		BDBM50234718
PNG
(CHEMBL4097906)
Show SMILES COc1ccc(Cn2c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c(=O)c3cc(ccc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C31H26N2O4/c1-20-4-10-23(11-5-20)29-30(24-12-6-21(2)7-13-24)32(19-22-8-15-26(37-3)16-9-22)28-17-14-25(33(35)36)18-27(28)31(29)34/h4-18H,19H2,1-3H3
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n/an/a 2.92E+3n/an/an/an/an/an/a



Universit£t Rostock

Curated by ChEMBL


Assay Description
Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured a...

Eur J Med Chem 126: 408-420 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.036
BindingDB Entry DOI: 10.7270/Q2DZ0BKR
More data for this
Ligand-Target Pair
Intestinal-type alkaline phosphatase


(Bos taurus (Cattle))		BDBM50234712
PNG
(CHEMBL4088077)
Show SMILES CCCCCc1[nH]c2ccc(cc2c(=O)c1Br)[N+]([O-])=O
Show InChI InChI=1S/C14H15BrN2O3/c1-2-3-4-5-12-13(15)14(18)10-8-9(17(19)20)6-7-11(10)16-12/h6-8H,2-5H2,1H3,(H,16,18)
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n/an/a 3.06E+3n/an/an/an/an/an/a



Universit£t Rostock

Curated by ChEMBL


Assay Description
Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured a...

Eur J Med Chem 126: 408-420 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.036
BindingDB Entry DOI: 10.7270/Q2DZ0BKR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50598322
PNG
(CHEMBL5200114)
Show SMILES FC(F)(F)c1ccc(Br)c(NC(=S)NC(=O)c2ccc3OCOc3c2)c1Br
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n/an/a 3.56E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50598323
PNG
(CHEMBL5173949)
Show SMILES COc1ccccc1NC(=S)NC(=O)c1ccc2OCOc2c1
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n/an/a 3.67E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50598317
PNG
(CHEMBL5208562)
Show SMILES [O-][N+](=O)c1ccc(NC(=S)NC(=O)c2ccc3OCOc3c2)cc1
KEGG

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n/an/a 3.76E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Bos taurus (Cattle))		BDBM50234701
PNG
(CHEMBL4094414)
Show SMILES COc1ccc(Cn2c(-c3ccc(C)cc3)c(Br)c(=O)c3cc(ccc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C24H19BrN2O4/c1-15-3-7-17(8-4-15)23-22(25)24(28)20-13-18(27(29)30)9-12-21(20)26(23)14-16-5-10-19(31-2)11-6-16/h3-13H,14H2,1-2H3
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n/an/a 4.22E+3n/an/an/an/an/an/a



Universit£t Rostock

Curated by ChEMBL


Assay Description
Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectroph...

Eur J Med Chem 126: 408-420 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.036
BindingDB Entry DOI: 10.7270/Q2DZ0BKR
More data for this
Ligand-Target Pair
Intestinal-type alkaline phosphatase


(Bos taurus (Cattle))		BDBM50234713
PNG
(CHEMBL4077772)
Show SMILES Cc1ccc(cc1)-c1[nH]c2ccc(cc2c(=O)c1-c1ccc(cc1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C23H15F3N2O3/c1-13-2-4-15(5-3-13)21-20(14-6-8-16(9-7-14)23(24,25)26)22(29)18-12-17(28(30)31)10-11-19(18)27-21/h2-12H,1H3,(H,27,29)
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n/an/a 4.38E+3n/an/an/an/an/an/a



Universit£t Rostock

Curated by ChEMBL


Assay Description
Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured a...

Eur J Med Chem 126: 408-420 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.036
BindingDB Entry DOI: 10.7270/Q2DZ0BKR
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Bos taurus (Cattle))		BDBM50234709
PNG
(CHEMBL4090195)
Show SMILES COc1ccc(Cn2c(-c3ccc(C)cc3)c(c(=O)c3cc(ccc23)[N+]([O-])=O)C(F)(F)F)cc1
Show InChI InChI=1S/C25H19F3N2O4/c1-15-3-7-17(8-4-15)23-22(25(26,27)28)24(31)20-13-18(30(32)33)9-12-21(20)29(23)14-16-5-10-19(34-2)11-6-16/h3-13H,14H2,1-2H3
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n/an/a 4.53E+3n/an/an/an/an/an/a



Universit£t Rostock

Curated by ChEMBL


Assay Description
Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectroph...

Eur J Med Chem 126: 408-420 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.036
BindingDB Entry DOI: 10.7270/Q2DZ0BKR
More data for this
Ligand-Target Pair
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