Found 9 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
P2X purinoceptor 4
(Homo sapiens (Human)) | BDBM85043
(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 |w:4.3| 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) | KEGG
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| 27.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Max-Planck Institute for Experimental Medicine
Curated by PDSP Ki Database
| |
Mol Pharmacol 51: 109-18 (1997)
Article DOI: 10.1124/mol.51.1.109
BindingDB Entry DOI: 10.7270/Q218351B |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 4
(Homo sapiens (Human)) | BDBM50300129
(CHEMBL572528 | CIBACRON BLUE | Cibacron Blue 3Ga)Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(O)(=O)=O)n3)c(c2)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O Show InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37) | KEGG
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| 39.2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Max-Planck Institute for Experimental Medicine
Curated by PDSP Ki Database
| |
Mol Pharmacol 51: 109-18 (1997)
Article DOI: 10.1124/mol.51.1.109
BindingDB Entry DOI: 10.7270/Q218351B |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 4
(RAT) | BDBM50029031
(1-Amino-4-{4-[4-chloro-6-(3-sulfo-phenylamino)-[1,...)Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c(c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O Show InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3 | PDB
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| 46.2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Max-Planck Institute for Experimental Medicine
Curated by PDSP Ki Database
| |
Mol Pharmacol 51: 109-18 (1997)
Article DOI: 10.1124/mol.51.1.109
BindingDB Entry DOI: 10.7270/Q218351B |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 4
(Homo sapiens (Human)) | BDBM85044
(Bromphenol blue | Brophenol Blue | CAS_115-39-9 | ...)Show SMILES Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1 Show InChI InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H | KEGG
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| 78.3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Max-Planck Institute for Experimental Medicine
Curated by PDSP Ki Database
| |
Mol Pharmacol 51: 109-18 (1997)
Article DOI: 10.1124/mol.51.1.109
BindingDB Entry DOI: 10.7270/Q218351B |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 4
(RAT) | BDBM50300129
(CHEMBL572528 | CIBACRON BLUE | Cibacron Blue 3Ga)Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(O)(=O)=O)n3)c(c2)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O Show InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37) | PDB
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| 128 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Max-Planck Institute for Experimental Medicine
Curated by PDSP Ki Database
| |
Mol Pharmacol 51: 109-18 (1997)
Article DOI: 10.1124/mol.51.1.109
BindingDB Entry DOI: 10.7270/Q218351B |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 4
(Homo sapiens (Human)) | BDBM50000029
(4-Methyl-8-{4-methyl-3-[3-(3-{3-[2-methyl-5-(4,6,8...)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)/p-6 | KEGG
UniProtKB/SwissProt
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CHEMBL
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| 178 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Max-Planck Institute for Experimental Medicine
Curated by PDSP Ki Database
| |
Mol Pharmacol 51: 109-18 (1997)
Article DOI: 10.1124/mol.51.1.109
BindingDB Entry DOI: 10.7270/Q218351B |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 4
(RAT) | BDBM85044
(Bromphenol blue | Brophenol Blue | CAS_115-39-9 | ...)Show SMILES Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1 Show InChI InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H | PDB
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| 302 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Max-Planck Institute for Experimental Medicine
Curated by PDSP Ki Database
| |
Mol Pharmacol 51: 109-18 (1997)
Article DOI: 10.1124/mol.51.1.109
BindingDB Entry DOI: 10.7270/Q218351B |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 4
(RAT) | BDBM50000029
(4-Methyl-8-{4-methyl-3-[3-(3-{3-[2-methyl-5-(4,6,8...)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)/p-6 | PDB
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| 500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Max-Planck Institute for Experimental Medicine
Curated by PDSP Ki Database
| |
Mol Pharmacol 51: 109-18 (1997)
Article DOI: 10.1124/mol.51.1.109
BindingDB Entry DOI: 10.7270/Q218351B |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 4
(RAT) | BDBM85043
(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 |w:4.3| 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) | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
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| CHEMBL
PC cid
PC sid
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PubMed
| 500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Max-Planck Institute for Experimental Medicine
Curated by PDSP Ki Database
| |
Mol Pharmacol 51: 109-18 (1997)
Article DOI: 10.1124/mol.51.1.109
BindingDB Entry DOI: 10.7270/Q218351B |
More data for this
Ligand-Target Pair | |
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