Found 66 hits Enz. Inhib. hit(s) with all data for entry = 50018982 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 |
|---|
P2Y purinoceptor 12
(Homo sapiens (Human)) | BDBM50167271
(CHEMBL3798413)Show SMILES CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@@H]([C@@H](O)[C@H]3O)c3nnn[nH]3)c2n1 |r| Show InChI InChI=1S/C22H26N10O2S/c1-2-8-35-22-24-20(23-14-9-12(14)11-6-4-3-5-7-11)16-21(25-22)32(31-26-16)15-10-13(17(33)18(15)34)19-27-29-30-28-19/h3-7,12-15,17-18,33-34H,2,8-10H2,1H3,(H,23,24,25)(H,27,28,29,30)/t12-,13-,14+,15+,17+,18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| | 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429537
(CHEMBL2333770)Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30) | PDB
UniProtKB/SwissProt
antibodypedia
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MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429541
(CHEMBL2333766)Show SMILES Cc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1 Show InChI InChI=1S/C23H25N3O2/c1-16-11-13-17(14-12-16)25-22(27)26-19-9-7-15-24-21(19)28-20-10-6-5-8-18(20)23(2,3)4/h5-15H,1-4H3,(H2,25,26,27) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| | 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429548
(CHEMBL2333759)Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(F)cc1F Show InChI InChI=1S/C22H21F2N3O2/c1-22(2,3)15-7-4-5-9-19(15)29-20-18(8-6-12-25-20)27-21(28)26-17-11-10-14(23)13-16(17)24/h4-13H,1-3H3,(H2,26,27,28) | PDB
UniProtKB/SwissProt
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AffyNet
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PC cid
PC sid
UniChem
Similars
| | 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429538
(CHEMBL2333767)Show SMILES Cc1ccc(NC(=O)Nc2cccnc2Sc2ccccc2C(C)(C)C)cc1 Show InChI InChI=1S/C23H25N3OS/c1-16-11-13-17(14-12-16)25-22(27)26-19-9-7-15-24-21(19)28-20-10-6-5-8-18(20)23(2,3)4/h5-15H,1-4H3,(H2,25,26,27) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| | 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 12
(Homo sapiens (Human)) | BDBM50268964
(CHEMBL502519 | Sodium 1-Amino-4-[4-phenylamino-3-c...)Show SMILES Nc1c(cc(Nc2ccc(Nc3ccccc3)c(c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)C(O)=O Show InChI InChI=1S/C27H19N3O7S/c28-24-18(27(33)34)13-20(22-23(24)26(32)17-9-5-4-8-16(17)25(22)31)30-15-10-11-19(21(12-15)38(35,36)37)29-14-6-2-1-3-7-14/h1-13,29-30H,28H2,(H,33,34)(H,35,36,37)/p-1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
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PC cid
PC sid
UniChem
Patents
Similars
| | 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429546
(CHEMBL2333761)Show InChI InChI=1S/C21H19F2N3O2/c1-13(2)15-6-3-4-8-19(15)28-20-18(7-5-11-24-20)26-21(27)25-17-10-9-14(22)12-16(17)23/h3-13H,1-2H3,(H2,25,26,27) | PDB
UniProtKB/SwissProt
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AffyNet
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PC sid
UniChem
Similars
| | 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50373303
(CHEMBL256141)Show SMILES Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(cc2)C2CCCCC2)n(n1)-c1ccccc1Cl Show InChI InChI=1S/C29H29ClN4O2/c1-20-19-28(34(33-20)26-13-7-5-11-24(26)30)36-27-14-8-6-12-25(27)32-29(35)31-23-17-15-22(16-18-23)21-9-3-2-4-10-21/h5-8,11-19,21H,2-4,9-10H2,1H3,(H2,31,32,35) | PDB
UniProtKB/SwissProt
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| | 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429547
(CHEMBL2333760)Show SMILES CC(C)(C)c1cccc(Oc2ncccc2NC(=O)Nc2ccc(F)cc2F)c1 Show InChI InChI=1S/C22H21F2N3O2/c1-22(2,3)14-6-4-7-16(12-14)29-20-19(8-5-11-25-20)27-21(28)26-18-10-9-15(23)13-17(18)24/h4-13H,1-3H3,(H2,26,27,28) | PDB
UniProtKB/SwissProt
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PC sid
UniChem
Similars
| | 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429567
(CHEMBL2333776)Show SMILES Fc1ccccc1NC(=O)Nc1cccnc1Oc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C19H13F4N3O2/c20-14-7-1-2-8-15(14)25-18(27)26-16-9-4-10-24-17(16)28-13-6-3-5-12(11-13)19(21,22)23/h1-11H,(H2,25,26,27) | PDB
UniProtKB/SwissProt
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Similars
| | 47 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429561
(CHEMBL2333353)Show SMILES Cc1ccc(NC(=O)Nc2cccnc2Oc2cccc(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C20H16F3N3O2/c1-13-7-9-15(10-8-13)25-19(27)26-17-6-3-11-24-18(17)28-16-5-2-4-14(12-16)20(21,22)23/h2-12H,1H3,(H2,25,26,27) | PDB
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| | 48 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429562
(CHEMBL2333352)Show SMILES FC(F)(F)c1cccc(Oc2ncccc2NC(=O)Nc2ccc(Cl)cc2)c1 Show InChI InChI=1S/C19H13ClF3N3O2/c20-13-6-8-14(9-7-13)25-18(27)26-16-5-2-10-24-17(16)28-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H2,25,26,27) | PDB
UniProtKB/SwissProt
antibodypedia
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Similars
| | 69 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
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Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50373324
(CHEMBL258406)Show SMILES CCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C26H23F3N4O3/c1-3-18-8-4-6-10-22(18)33-24(16-17(2)32-33)35-23-11-7-5-9-21(23)31-25(34)30-19-12-14-20(15-13-19)36-26(27,28)29/h4-16H,3H2,1-2H3,(H2,30,31,34) | PDB
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Similars
| | 70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429569
(CHEMBL2333774)Show SMILES Fc1ccc(NC(=O)Nc2cccnc2Oc2cccc(c2)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C19H12F5N3O2/c20-12-6-7-15(14(21)10-12)26-18(28)27-16-5-2-8-25-17(16)29-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H2,26,27,28) | PDB
UniProtKB/SwissProt
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AffyNet
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Similars
| | 75 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429545
(CHEMBL2333762)Show InChI InChI=1S/C20H17F2N3O2/c1-2-13-6-3-4-8-18(13)27-19-17(7-5-11-23-19)25-20(26)24-16-10-9-14(21)12-15(16)22/h3-12H,2H2,1H3,(H2,24,25,26) | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| | 77 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 14
(Homo sapiens (Human)) | BDBM50614414
(CHEMBL5271821)Show SMILES CC(=O)c1cc(ccc1-c1c2ccc(N)c(c2oc2c(c(=N)ccc12)S(O)(=O)=O)S(O)(=O)=O)C(=O)NCCCCCCn1cc(CCCCN2CCC(CC2)c2ccc(cc2)-c2cc(cc3cc(ccc23)-c2ccc(cc2)C(F)(F)F)C(O)=O)nn1 |(-14.57,-12.99,;-14.18,-11.51,;-15.51,-10.74,;-12.69,-11.11,;-11.6,-12.19,;-10.12,-11.8,;-9.72,-10.3,;-10.81,-9.22,;-12.29,-9.62,;-13.38,-8.53,;-12.98,-7.04,;-11.49,-6.63,;-11.11,-5.14,;-12.2,-4.06,;-11.8,-2.57,;-13.68,-4.47,;-14.07,-5.95,;-15.55,-6.35,;-15.95,-7.84,;-17.44,-8.24,;-17.83,-9.72,;-19.32,-10.12,;-16.75,-10.8,;-15.26,-10.41,;-14.87,-8.93,;-18.53,-7.15,;-20.02,-7.55,;-18.93,-5.66,;-17.44,-6.06,;-14.77,-3.38,;-16.26,-3.78,;-15.17,-1.89,;-13.68,-2.29,;-9.03,-12.88,;-9.43,-14.37,;-7.54,-12.49,;-7.14,-11,;-5.65,-10.6,;-5.25,-9.11,;-3.77,-8.71,;-3.37,-7.23,;-1.88,-6.83,;-1.48,-5.34,;.02,-4.87,;.02,-3.33,;1.35,-2.56,;2.69,-3.33,;4.02,-2.56,;5.35,-3.33,;6.69,-2.56,;8.02,-3.33,;9.35,-2.57,;9.35,-1.03,;8.01,-.25,;6.69,-1.03,;10.69,-.26,;12.02,-1.03,;13.35,-.26,;13.35,1.28,;12.01,2.05,;10.68,1.28,;14.69,2.05,;16.02,1.29,;17.35,2.06,;17.35,3.6,;16.02,4.37,;16.02,5.9,;14.69,6.67,;13.35,5.9,;13.36,4.36,;14.69,3.6,;14.69,8.21,;16.01,8.98,;16.01,10.52,;14.68,11.29,;13.35,10.52,;13.35,8.98,;14.68,12.83,;13.35,13.6,;16.02,13.6,;14.68,14.37,;18.68,1.29,;18.68,-.25,;20.02,2.06,;-1.44,-2.87,;-2.36,-4.12,)| | Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50373323
(CHEMBL255306)Show SMILES Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(n1)-c1ccccc1Cl Show InChI InChI=1S/C24H18ClF3N4O3/c1-15-14-22(32(31-15)20-8-4-2-6-18(20)25)34-21-9-5-3-7-19(21)30-23(33)29-16-10-12-17(13-11-16)35-24(26,27)28/h2-14H,1H3,(H2,29,30,33) | PDB
UniProtKB/SwissProt
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Similars
| | 90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 14
(Homo sapiens (Human)) | BDBM50343128
(2-(benzo[d][1,3]dioxol-5-yl)-N-(3-ethylphenyl)-4-o...)Show SMILES CCc1cccc(NC(=O)N2CCc3nc(nc(c3C2)-c2ccccc2C)-c2ccc3OCOc3c2)c1 Show InChI InChI=1S/C30H28N4O3/c1-3-20-8-6-9-22(15-20)31-30(35)34-14-13-25-24(17-34)28(23-10-5-4-7-19(23)2)33-29(32-25)21-11-12-26-27(16-21)37-18-36-26/h4-12,15-16H,3,13-14,17-18H2,1-2H3,(H,31,35) | Reactome pathway
KEGG
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Patents
Similars
| | 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429568
(CHEMBL2333775)Show InChI InChI=1S/C19H14F3N3O2/c20-19(21,22)13-6-4-9-15(12-13)27-17-16(10-5-11-23-17)25-18(26)24-14-7-2-1-3-8-14/h1-12H,(H2,24,25,26) | PDB
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Similars
| | 171 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429544
(CHEMBL2333763)Show SMILES Fc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(F)(F)F)c(F)c1 Show InChI InChI=1S/C19H12F5N3O2/c20-11-7-8-14(13(21)10-11)26-18(28)27-15-5-3-9-25-17(15)29-16-6-2-1-4-12(16)19(22,23)24/h1-10H,(H2,26,27,28) | PDB
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Similars
| | 172 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429540
(CHEMBL2333768)Show SMILES Cc1ccc(NC(=O)Nc2cccnc2Nc2ccccc2C(C)(C)C)cc1 Show InChI InChI=1S/C23H26N4O/c1-16-11-13-17(14-12-16)25-22(28)27-20-10-7-15-24-21(20)26-19-9-6-5-8-18(19)23(2,3)4/h5-15H,1-4H3,(H,24,26)(H2,25,27,28) | PDB
UniProtKB/SwissProt
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Similars
| | 175 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429559
(CHEMBL2333355)Show SMILES FC(F)(F)Oc1ccc(NC(=O)Nc2cccnc2Oc2cccc(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C20H13F6N3O3/c21-19(22,23)12-3-1-4-15(11-12)31-17-16(5-2-10-27-17)29-18(30)28-13-6-8-14(9-7-13)32-20(24,25)26/h1-11H,(H2,28,29,30) | PDB
UniProtKB/SwissProt
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Similars
| | 313 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429565
(CHEMBL2333349)Show SMILES Fc1cccc(NC(=O)Nc2cccnc2Oc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C19H13F4N3O2/c20-13-5-2-6-14(11-13)25-18(27)26-16-8-3-9-24-17(16)28-15-7-1-4-12(10-15)19(21,22)23/h1-11H,(H2,25,26,27) | PDB
UniProtKB/SwissProt
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PC cid
PC sid
UniChem
Similars
| | 607 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429549
(CHEMBL2333758)Show InChI InChI=1S/C18H13F2N3O2/c19-12-8-9-15(14(20)11-12)22-18(24)23-16-7-4-10-21-17(16)25-13-5-2-1-3-6-13/h1-11H,(H2,22,23,24) | PDB
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| | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429566
(CHEMBL2333348)Show SMILES FC(F)(F)c1cccc(Oc2ncccc2NC(=O)Nc2ccccc2Cl)c1 Show InChI InChI=1S/C19H13ClF3N3O2/c20-14-7-1-2-8-15(14)25-18(27)26-16-9-4-10-24-17(16)28-13-6-3-5-12(11-13)19(21,22)23/h1-11H,(H2,25,26,27) | PDB
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Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429551
(CHEMBL2333757)Show SMILES FC(F)(F)c1cccc(Oc2ncccc2NC(=O)NCc2ccccc2)c1 Show InChI InChI=1S/C20H16F3N3O2/c21-20(22,23)15-8-4-9-16(12-15)28-18-17(10-5-11-24-18)26-19(27)25-13-14-6-2-1-3-7-14/h1-12H,13H2,(H2,25,26,27) | PDB
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Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429539
(CHEMBL2333769)Show SMILES CN(c1ccccc1C(C)(C)C)c1ncccc1NC(=O)Nc1ccc(C)cc1 Show InChI InChI=1S/C24H28N4O/c1-17-12-14-18(15-13-17)26-23(29)27-20-10-8-16-25-22(20)28(5)21-11-7-6-9-19(21)24(2,3)4/h6-16H,1-5H3,(H2,26,27,29) | PDB
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Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429550
(CHEMBL2331579)Show SMILES FC(F)(F)c1cccc(Oc2ncccc2NC(=O)NCCc2ccccc2)c1 Show InChI InChI=1S/C21H18F3N3O2/c22-21(23,24)16-8-4-9-17(14-16)29-19-18(10-5-12-25-19)27-20(28)26-13-11-15-6-2-1-3-7-15/h1-10,12,14H,11,13H2,(H2,26,27,28) | PDB
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Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429542
(CHEMBL2333765)Show InChI InChI=1S/C19H15F2N3O2/c1-12-4-7-14(8-5-12)26-18-17(3-2-10-22-18)24-19(25)23-16-9-6-13(20)11-15(16)21/h2-11H,1H3,(H2,23,24,25) | PDB
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Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429543
(CHEMBL2333764)Show SMILES Fc1ccc(NC(=O)Nc2cccnc2Oc2ccc(cc2)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C19H12F5N3O2/c20-12-5-8-15(14(21)10-12)26-18(28)27-16-2-1-9-25-17(16)29-13-6-3-11(4-7-13)19(22,23)24/h1-10H,(H2,26,27,28) | PDB
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Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50373301
(CHEMBL256944)Show SMILES Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(cc2)C2CCS(=O)(=O)CC2)n(n1)-c1ccccc1Cl Show InChI InChI=1S/C28H27ClN4O4S/c1-19-18-27(33(32-19)25-8-4-2-6-23(25)29)37-26-9-5-3-7-24(26)31-28(34)30-22-12-10-20(11-13-22)21-14-16-38(35,36)17-15-21/h2-13,18,21H,14-17H2,1H3,(H2,30,31,34) | PDB
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Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50045597
(CHEMBL3314321 | US9428504, 152)Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(c(F)cc3O)-c2ccc(F)cc2)c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)CC1 Show InChI InChI=1S/C36H35ClF2N6O2S/c1-35(2,3)19-44-16-14-36(15-17-44)20-45(31-27(46)18-23(39)29(30(31)36)21-8-10-22(38)11-9-21)26-7-5-4-6-24(26)40-33(47)43-34-41-25-12-13-28(37)42-32(25)48-34/h4-13,18,46H,14-17,19-20H2,1-3H3,(H2,40,41,43,47) | PDB
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Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50045597
(CHEMBL3314321 | US9428504, 152)Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(c(F)cc3O)-c2ccc(F)cc2)c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)CC1 Show InChI InChI=1S/C36H35ClF2N6O2S/c1-35(2,3)19-44-16-14-36(15-17-44)20-45(31-27(46)18-23(39)29(30(31)36)21-8-10-22(38)11-9-21)26-7-5-4-6-24(26)40-33(47)43-34-41-25-12-13-28(37)42-32(25)48-34/h4-13,18,46H,14-17,19-20H2,1-3H3,(H2,40,41,43,47) | PDB
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Ligand-Target Pair | |
P2Y purinoceptor 12
(Homo sapiens (Human)) | BDBM50118225
(ARL 69931MX | Adenosine triphosphate derivative | ...)Show SMILES CSCCNc1nc(SCCC(F)(F)F)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1 | PDB
Reactome pathway
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| DrugBank
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50045598
(CHEMBL3314311 | US9540323, 220 | US9540323, exampl...)Show SMILES CC1(C)CN(c2c1c(c(F)cc2O)-c1ccc(Cl)cc1)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C30H24ClF4N3O3/c1-29(2)16-38(27-24(39)15-21(32)25(26(27)29)17-7-9-18(31)10-8-17)23-6-4-3-5-22(23)37-28(40)36-19-11-13-20(14-12-19)41-30(33,34)35/h3-15,39H,16H2,1-2H3,(H2,36,37,40) | PDB
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| | n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
P2Y purinoceptor 12
(Homo sapiens (Human)) | BDBM50167273
(CHEMBL3797316)Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(O)=O)NC(=O)c1cc(OC(C)(C)C(O)=O)c2ccc(C)cc2n1 |r| Show InChI InChI=1S/C27H34N4O9/c1-5-39-26(38)31-12-10-30(11-13-31)24(35)18(8-9-22(32)33)29-23(34)20-15-21(40-27(3,4)25(36)37)17-7-6-16(2)14-19(17)28-20/h6-7,14-15,18H,5,8-13H2,1-4H3,(H,29,34)(H,32,33)(H,36,37)/t18-/m0/s1 | PDB
Reactome pathway
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| | n/a | n/a | 8.30 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
P2Y purinoceptor 6
(Homo sapiens (Human)) | BDBM50454137
(CHEMBL1321988)Show SMILES S=C=Nc1cccc(NC(=S)NCCCCNC(=S)Nc2cccc(c2)N=C=S)c1 Show InChI InChI=1S/C20H20N6S4/c27-13-23-15-5-3-7-17(11-15)25-19(29)21-9-1-2-10-22-20(30)26-18-8-4-6-16(12-18)24-14-28/h3-8,11-12H,1-2,9-10H2,(H2,21,25,29)(H2,22,26,30) | Reactome pathway
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Ligand-Target Pair | |
P2Y purinoceptor 6
(Homo sapiens (Human)) | BDBM50614412
(CHEMBL5272895) | Reactome pathway
KEGG
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Ligand-Target Pair | |
P2Y purinoceptor 12
(Homo sapiens (Human)) | BDBM50397203
(CHEMBL2172275)Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(O)=O)NC(=O)c1cc(OC(C)(C)C(=O)OCC)c2ccc(C)cc2n1 |r| Show InChI InChI=1S/C29H38N4O9/c1-6-40-27(38)29(4,5)42-23-17-22(30-21-16-18(3)8-9-19(21)23)25(36)31-20(10-11-24(34)35)26(37)32-12-14-33(15-13-32)28(39)41-7-2/h8-9,16-17,20H,6-7,10-15H2,1-5H3,(H,31,36)(H,34,35)/t20-/m0/s1 | PDB
Reactome pathway
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| | n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
P2Y purinoceptor 12
(Homo sapiens (Human)) | BDBM50101892
(2-(7-Ethoxy-4-hydroxy-2,2-dioxo-2H-2lambda*6*,9-di...)Show SMILES CCOc1ccc2N3C(Sc2c1)=NS(=O)(=O)C(C(=O)CS(=O)(=O)Nc1nc2ccc(OCC)cc2s1)C3=O |c:13| Show InChI InChI=1S/C22H20N4O8S4/c1-3-33-12-5-7-14-17(9-12)35-21(23-14)24-37(29,30)11-16(27)19-20(28)26-15-8-6-13(34-4-2)10-18(15)36-22(26)25-38(19,31)32/h5-10,19H,3-4,11H2,1-2H3,(H,23,24) | PDB
Reactome pathway
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| | n/a | n/a | 170 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
Phospholipase A2, membrane associated
(Homo sapiens (Human)) | BDBM50045597
(CHEMBL3314321 | US9428504, 152)Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(c(F)cc3O)-c2ccc(F)cc2)c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)CC1 Show InChI InChI=1S/C36H35ClF2N6O2S/c1-35(2,3)19-44-16-14-36(15-17-44)20-45(31-27(46)18-23(39)29(30(31)36)21-8-10-22(38)11-9-21)26-7-5-4-6-24(26)40-33(47)43-34-41-25-12-13-28(37)42-32(25)48-34/h4-13,18,46H,14-17,19-20H2,1-3H3,(H2,40,41,43,47) | PDB
MMDB
NCI pathway
Reactome pathway
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| | n/a | n/a | 180 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
Phospholipase A2, membrane associated
(Homo sapiens (Human)) | BDBM50045598
(CHEMBL3314311 | US9540323, 220 | US9540323, exampl...)Show SMILES CC1(C)CN(c2c1c(c(F)cc2O)-c1ccc(Cl)cc1)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C30H24ClF4N3O3/c1-29(2)16-38(27-24(39)15-21(32)25(26(27)29)17-7-9-18(31)10-8-17)23-6-4-3-5-22(23)37-28(40)36-19-11-13-20(14-12-19)41-30(33,34)35/h3-15,39H,16H2,1-2H3,(H2,36,37,40) | PDB
MMDB
NCI pathway
Reactome pathway
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| | n/a | n/a | 240 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50118229
(CHEMBL129841 | MRS 2179)Show SMILES CNc1ncnc2n(cnc12)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](COP(O)(O)=O)O1 Show InChI InChI=1S/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)/t6-,7+,8+/m0/s1 | PDB
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Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50085327
(CHEMBL108166 | MRS 2286 | Phosphoric acid mono-[4-...)Show SMILES CNc1nc(Cl)nc2n(CCC(COP(O)(O)=O)COP(O)(O)=O)cnc12 Show InChI InChI=1S/C11H18ClN5O8P2/c1-13-9-8-10(16-11(12)15-9)17(6-14-8)3-2-7(4-24-26(18,19)20)5-25-27(21,22)23/h6-7H,2-5H2,1H3,(H,13,15,16)(H2,18,19,20)(H2,21,22,23) | PDB
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| | n/a | n/a | 840 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
P2Y purinoceptor 13
(Homo sapiens (Human)) | 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 | UniProtKB/SwissProt
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| | n/a | n/a | 1.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50429537
(CHEMBL2333770)Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30) | PDB
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| n/a | n/a | 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair |
3D Structure (crystal) |
P2Y purinoceptor 13
(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 | UniProtKB/SwissProt
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AffyNet
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CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
UniChem
Similars
| | n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 14
(Homo sapiens (Human)) | BDBM50343868
(7-(benzyloxy)-4-phenyl-2-naphthoic acid | CHEMBL17...)Show SMILES OC(=O)c1cc(-c2ccccc2)c2ccc(OCc3ccccc3)cc2c1 Show InChI InChI=1S/C24H18O3/c25-24(26)20-13-19-14-21(27-16-17-7-3-1-4-8-17)11-12-22(19)23(15-20)18-9-5-2-6-10-18/h1-15H,16H2,(H,25,26) | Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| | n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Phospholipase A2, membrane associated
(Homo sapiens (Human)) | BDBM50614411
(CHEMBL5275771)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H](O)[C@H]1O |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 5.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
P2Y purinoceptor 1
(Homo sapiens (Human)) | BDBM50608209
(CHEMBL1230817)Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](COP(O)(O)=O)O1 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 5.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
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