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Compile Data Set for Download or QSAR

Found 7 hits of ec50 data for polymerid = 50006935,50006936,6987,7216   
Target/Host
(Institution)
LigandTarget/Host
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
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50087267
PNG
((1-(N,O-bis(1,5-isoquinolinesulfonyl)-N-methyl-L-t...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccccc1)S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3/t35-/m0/s1
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n/an/an/an/a 34n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against recombinant human P2X purinoceptor 7 (P2X7)


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM50118235
PNG
(Brilliant Blue | CHEMBL423337)
Show SMILES CCOc1ccc(Nc2ccc(cc2)[C+](c2ccc(cc2C)N(CC)Cc2cccc(c2)S([O-])(=O)=O)c2ccc(cc2C)N(CC)Cc2cccc(c2)S([O-])(=O)=O)cc1
Show InChI InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30,48H,6-8,31-32H2,1-5H3,(H-,51,52,53,54,55,56)/p-1
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n/an/an/an/a 400n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 7 (P2X7)


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50118219
PNG
(Bz-ATP | CHEMBL339386)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1OC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C23H24N5O14P3/c24-20-17-21(26-11-25-20)28(12-27-17)22-19(40-23(30)15-8-6-14(7-9-15)13-4-2-1-3-5-13)18(29)16(39-22)10-38-44(34,35)42-45(36,37)41-43(31,32)33/h1-9,11-12,16,18-19,22,29H,10H2,(H,34,35)(H,36,37)(H2,24,25,26)(H2,31,32,33)/t16-,18-,19-,22-/m1/s1
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n/an/an/an/a 5.20E+4n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against recombinant human P2X purinoceptor 7 (P2X7)


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM85043
PNG
(CAS_149017-66-3 | CHEMBL69234 | NSC_6093163 | PPAD...)
Show SMILES Cc1nc(N=Nc2ccc(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)
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n/an/an/an/a 6.20E+4n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 7 (P2X7)


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50336799
PNG
(5,5',5''-[1,3,6-naphthalenetriyltris(sulfonylimino...)
Show SMILES Cc1ccc(cc1NC(=O)c1cccc(NC(=O)Nc2cccc(c2)C(=O)Nc2cc(ccc2C)C(=O)Nc2ccc(c3cc(cc(c23)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)c1)C(=O)Nc1ccc(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
Show InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
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n/an/an/an/a 9.20E+4n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against recombinant human P2X purinoceptor 7 (P2X7)


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50118221
PNG
(9H-purine derivative | CHEMBL132722 | DIPHOSPHOMET...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against recombinant human P2X purinoceptor 7 (P2X7)


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50366480
PNG
(ADENOSINE TRIPHOSPHATE | ATP)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 7.80E+5n/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against recombinant human P2X purinoceptor 7 (P2X7)


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