Found 30 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 |
|---|
Prostaglandin G/H synthase 1
(Ovis aries (Sheep)) | BDBM17638
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) | PDB
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PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of ovine COX1 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 2
(Mus musculus (Mouse)) | BDBM50312678
(CHEMBL1076674 | N-{(Succinylpodophyllotoxinyl)pent...)Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r| Show InChI InChI=1S/C50H52ClN3O13/c1-27-32(33-21-31(60-2)13-14-37(33)54(27)49(58)28-9-11-30(51)12-10-28)24-43(56)53-18-8-6-7-17-52-42(55)15-16-44(57)67-47-35-23-39-38(65-26-66-39)22-34(35)45(46-36(47)25-64-50(46)59)29-19-40(61-3)48(63-5)41(20-29)62-4/h9-14,19-23,36,45-47H,6-8,15-18,24-26H2,1-5H3,(H,52,55)(H,53,56)/t36-,45+,46-,47-/m1/s1 | PDB
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| n/a | n/a | 147 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of mouse COX2 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 2
(Mus musculus (Mouse)) | BDBM50312669
(2-[2-{1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-in...)Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r| Show InChI InChI=1S/C47H45ClN2O14/c1-24-29(30-18-28(56-2)10-11-34(30)50(24)46(54)25-6-8-27(48)9-7-25)21-39(51)49-14-15-60-40(52)12-13-41(53)64-44-32-20-36-35(62-23-63-36)19-31(32)42(43-33(44)22-61-47(43)55)26-16-37(57-3)45(59-5)38(17-26)58-4/h6-11,16-20,33,42-44H,12-15,21-23H2,1-5H3,(H,49,51)/t33-,42+,43-,44-/m1/s1 | PDB
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| n/a | n/a | 254 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of mouse COX2 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 2
(Mus musculus (Mouse)) | BDBM50312668
(CHEMBL1076638 | Chemocoxib A (12) | N-{(Succinylpo...)Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r| Show InChI InChI=1S/C49H50ClN3O13/c1-26-31(32-20-30(59-2)12-13-36(32)53(26)48(57)27-8-10-29(50)11-9-27)23-42(55)52-17-7-6-16-51-41(54)14-15-43(56)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)58)28-18-39(60-3)47(62-5)40(19-28)61-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,54)(H,52,55)/t35-,44+,45-,46-/m1/s1 | PDB
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| n/a | n/a | 295 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of mouse COX2 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Prostaglandin G/H synthase 2
(Mus musculus (Mouse)) | BDBM50312679
(CHEMBL1076675 | N-{(Succinylpodophyllotoxinyl)pipe...)Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N3CCN(CC3)C(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r| Show InChI InChI=1S/C49H48ClN3O13/c1-26-31(32-20-30(59-2)10-11-36(32)53(26)48(57)27-6-8-29(50)9-7-27)23-42(55)52-16-14-51(15-17-52)41(54)12-13-43(56)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)58)28-18-39(60-3)47(62-5)40(19-28)61-4/h6-11,18-22,35,44-46H,12-17,23-25H2,1-5H3/t35-,44+,45-,46-/m1/s1 | PDB
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| n/a | n/a | 602 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of mouse COX2 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 2
(Mus musculus (Mouse)) | BDBM17638
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) | PDB
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Article
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| n/a | n/a | 750 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of mouse COX2 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prostaglandin G/H synthase 2
(Mus musculus (Mouse)) | BDBM50312673
((S)-N-{(Succinylpodophyllotoxinyl)but-4-yl}-2-(6-m...)Show SMILES COc1ccc2cc(ccc2c1)[C@@H](C)C(=O)NCCCCNC(=O)CCC(=O)O[C@H]1[C@@H]2COC(=O)[C@H]2[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C44H48N2O12/c1-24(25-8-9-27-17-29(51-2)11-10-26(27)16-25)43(49)46-15-7-6-14-45-37(47)12-13-38(48)58-41-31-21-34-33(56-23-57-34)20-30(31)39(40-32(41)22-55-44(40)50)28-18-35(52-3)42(54-5)36(19-28)53-4/h8-11,16-21,24,32,39-41H,6-7,12-15,22-23H2,1-5H3,(H,45,47)(H,46,49)/t24-,32-,39+,40-,41-/m1/s1 | PDB
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| n/a | n/a | >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of mouse COX2 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 2
(Mus musculus (Mouse)) | BDBM50312676
(CHEMBL1076672 | Podpphyllotoxinyl 4-(4-methoxyphen...)Show SMILES COc1ccc(CCNC(=O)CCC(=O)O[C@H]2[C@@H]3COC(=O)[C@H]3[C@@H](c3cc(OC)c(OC)c(OC)c3)c3cc4OCOc4cc23)cc1 |r| Show InChI InChI=1S/C35H37NO11/c1-40-21-7-5-19(6-8-21)11-12-36-29(37)9-10-30(38)47-33-23-16-26-25(45-18-46-26)15-22(23)31(32-24(33)17-44-35(32)39)20-13-27(41-2)34(43-4)28(14-20)42-3/h5-8,13-16,24,31-33H,9-12,17-18H2,1-4H3,(H,36,37)/t24-,31+,32-,33-/m1/s1 | PDB
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PC sid
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| Article
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| n/a | n/a | >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of mouse COX2 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Ovis aries (Sheep)) | BDBM50312679
(CHEMBL1076675 | N-{(Succinylpodophyllotoxinyl)pipe...)Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N3CCN(CC3)C(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r| Show InChI InChI=1S/C49H48ClN3O13/c1-26-31(32-20-30(59-2)10-11-36(32)53(26)48(57)27-6-8-29(50)9-7-27)23-42(55)52-16-14-51(15-17-52)41(54)12-13-43(56)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)58)28-18-39(60-3)47(62-5)40(19-28)61-4/h6-11,18-22,35,44-46H,12-17,23-25H2,1-5H3/t35-,44+,45-,46-/m1/s1 | PDB
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| n/a | n/a | >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of ovine COX1 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Ovis aries (Sheep)) | BDBM50312670
(CHEMBL1076640 | Podophyllotoxinyl-N-[2-{1-(4-bromo...)Show SMILES COc1ccc2n(Cc3ccc(Br)cc3)c(C)c(CCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r| Show InChI InChI=1S/C45H45BrN2O11/c1-24-29(30-18-28(52-2)10-11-34(30)48(24)21-25-6-8-27(46)9-7-25)14-15-47-39(49)12-13-40(50)59-43-32-20-36-35(57-23-58-36)19-31(32)41(42-33(43)22-56-45(42)51)26-16-37(53-3)44(55-5)38(17-26)54-4/h6-11,16-20,33,41-43H,12-15,21-23H2,1-5H3,(H,47,49)/t33-,41+,42-,43-/m1/s1 | PDB
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| n/a | n/a | >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of ovine COX1 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 2
(Mus musculus (Mouse)) | BDBM50312672
((S)-N-{(Succinylpodophyllotoxinyl)but-4-yl}-2-(2-f...)Show SMILES COc1cc(cc(OC)c1OC)[C@@H]1[C@H]2[C@@H](COC2=O)[C@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c2ccc(c(F)c2)-c2ccccc2)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C45H47FN2O11/c1-25(27-12-13-29(33(46)18-27)26-10-6-5-7-11-26)44(51)48-17-9-8-16-47-38(49)14-15-39(50)59-42-31-22-35-34(57-24-58-35)21-30(31)40(41-32(42)23-56-45(41)52)28-19-36(53-2)43(55-4)37(20-28)54-3/h5-7,10-13,18-22,25,32,40-42H,8-9,14-17,23-24H2,1-4H3,(H,47,49)(H,48,51)/t25-,32+,40-,41+,42+/m0/s1 | PDB
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| n/a | n/a | >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of mouse COX2 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 2
(Mus musculus (Mouse)) | BDBM50312677
(CHEMBL1076673 | Podophyllotoxinyl 4-[4-{5-(dimethy...)Show SMILES COc1cc(cc(OC)c1OC)[C@@H]1[C@H]2[C@@H](COC2=O)[C@H](OC(=O)CCC(=O)NCc2ccc(NS(=O)(=O)c3cccc4c(cccc34)N(C)C)cc2)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C45H45N3O12S/c1-48(2)33-10-6-9-29-28(33)8-7-11-38(29)61(52,53)47-27-14-12-25(13-15-27)22-46-39(49)16-17-40(50)60-43-31-21-35-34(58-24-59-35)20-30(31)41(42-32(43)23-57-45(42)51)26-18-36(54-3)44(56-5)37(19-26)55-4/h6-15,18-21,32,41-43,47H,16-17,22-24H2,1-5H3,(H,46,49)/t32-,41+,42-,43-/m1/s1 | PDB
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| n/a | n/a | >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of mouse COX2 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Ovis aries (Sheep)) | BDBM50312668
(CHEMBL1076638 | Chemocoxib A (12) | N-{(Succinylpo...)Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r| Show InChI InChI=1S/C49H50ClN3O13/c1-26-31(32-20-30(59-2)12-13-36(32)53(26)48(57)27-8-10-29(50)11-9-27)23-42(55)52-17-7-6-16-51-41(54)14-15-43(56)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)58)28-18-39(60-3)47(62-5)40(19-28)61-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,54)(H,52,55)/t35-,44+,45-,46-/m1/s1 | PDB
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| n/a | n/a | >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of ovine COX1 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Ovis aries (Sheep)) | BDBM50312675
((R)-Podophyllotoxinyl 4-(2-phenylpropylamino)-4-ox...)Show SMILES COc1cc(cc(OC)c1OC)[C@@H]1[C@H]2[C@@H](COC2=O)[C@H](OC(=O)CCC(=O)NC[C@H](C)c2ccccc2)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C35H37NO10/c1-19(20-8-6-5-7-9-20)16-36-29(37)10-11-30(38)46-33-23-15-26-25(44-18-45-26)14-22(23)31(32-24(33)17-43-35(32)39)21-12-27(40-2)34(42-4)28(13-21)41-3/h5-9,12-15,19,24,31-33H,10-11,16-18H2,1-4H3,(H,36,37)/t19-,24+,31-,32+,33+/m0/s1 | PDB
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| n/a | n/a | >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of ovine COX1 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Ovis aries (Sheep)) | BDBM50312677
(CHEMBL1076673 | Podophyllotoxinyl 4-[4-{5-(dimethy...)Show SMILES COc1cc(cc(OC)c1OC)[C@@H]1[C@H]2[C@@H](COC2=O)[C@H](OC(=O)CCC(=O)NCc2ccc(NS(=O)(=O)c3cccc4c(cccc34)N(C)C)cc2)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C45H45N3O12S/c1-48(2)33-10-6-9-29-28(33)8-7-11-38(29)61(52,53)47-27-14-12-25(13-15-27)22-46-39(49)16-17-40(50)60-43-31-21-35-34(58-24-59-35)20-30(31)41(42-32(43)23-57-45(42)51)26-18-36(54-3)44(56-5)37(19-26)55-4/h6-15,18-21,32,41-43,47H,16-17,22-24H2,1-5H3,(H,46,49)/t32-,41+,42-,43-/m1/s1 | PDB
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Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of ovine COX1 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Ovis aries (Sheep)) | BDBM50312678
(CHEMBL1076674 | N-{(Succinylpodophyllotoxinyl)pent...)Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r| Show InChI InChI=1S/C50H52ClN3O13/c1-27-32(33-21-31(60-2)13-14-37(33)54(27)49(58)28-9-11-30(51)12-10-28)24-43(56)53-18-8-6-7-17-52-42(55)15-16-44(57)67-47-35-23-39-38(65-26-66-39)22-34(35)45(46-36(47)25-64-50(46)59)29-19-40(61-3)48(63-5)41(20-29)62-4/h9-14,19-23,36,45-47H,6-8,15-18,24-26H2,1-5H3,(H,52,55)(H,53,56)/t36-,45+,46-,47-/m1/s1 | PDB
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Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of ovine COX1 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Ovis aries (Sheep)) | BDBM50312680
(CHEMBL1081214 | Succinylpodophyllotoxin)Show SMILES COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)[C@@H](OC(=O)CCC(O)=O)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C26H26O11/c1-31-18-6-12(7-19(32-2)25(18)33-3)22-13-8-16-17(36-11-35-16)9-14(13)24(15-10-34-26(30)23(15)22)37-21(29)5-4-20(27)28/h6-9,15,22-24H,4-5,10-11H2,1-3H3,(H,27,28)/t15-,22+,23-,24-/m0/s1 | PDB
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Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of ovine COX1 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Ovis aries (Sheep)) | BDBM50312671
((S)-N-{(Succinylpodophyllotoxinyl)but-4-yl}-2-(4-i...)Show SMILES COc1cc(cc(OC)c1OC)[C@@H]1[C@H]2[C@@H](COC2=O)[C@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C43H52N2O11/c1-24(2)17-26-9-11-27(12-10-26)25(3)42(48)45-16-8-7-15-44-36(46)13-14-37(47)56-40-30-21-33-32(54-23-55-33)20-29(30)38(39-31(40)22-53-43(39)49)28-18-34(50-4)41(52-6)35(19-28)51-5/h9-12,18-21,24-25,31,38-40H,7-8,13-17,22-23H2,1-6H3,(H,44,46)(H,45,48)/t25-,31+,38-,39+,40+/m0/s1 | PDB
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Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of ovine COX1 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Ovis aries (Sheep)) | BDBM50312673
((S)-N-{(Succinylpodophyllotoxinyl)but-4-yl}-2-(6-m...)Show SMILES COc1ccc2cc(ccc2c1)[C@@H](C)C(=O)NCCCCNC(=O)CCC(=O)O[C@H]1[C@@H]2COC(=O)[C@H]2[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C44H48N2O12/c1-24(25-8-9-27-17-29(51-2)11-10-26(27)16-25)43(49)46-15-7-6-14-45-37(47)12-13-38(48)58-41-31-21-34-33(56-23-57-34)20-30(31)39(40-32(41)22-55-44(40)50)28-18-35(52-3)42(54-5)36(19-28)53-4/h8-11,16-21,24,32,39-41H,6-7,12-15,22-23H2,1-5H3,(H,45,47)(H,46,49)/t24-,32-,39+,40-,41-/m1/s1 | PDB
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Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of ovine COX1 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 2
(Mus musculus (Mouse)) | BDBM50035218
(CHEMBL61 | PODOFILOX | Podophyllinic acid lactone ...)Show SMILES COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)[C@@H](O)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 | PDB
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Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of mouse COX2 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Ovis aries (Sheep)) | BDBM50312672
((S)-N-{(Succinylpodophyllotoxinyl)but-4-yl}-2-(2-f...)Show SMILES COc1cc(cc(OC)c1OC)[C@@H]1[C@H]2[C@@H](COC2=O)[C@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c2ccc(c(F)c2)-c2ccccc2)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C45H47FN2O11/c1-25(27-12-13-29(33(46)18-27)26-10-6-5-7-11-26)44(51)48-17-9-8-16-47-38(49)14-15-39(50)59-42-31-22-35-34(57-24-58-35)21-30(31)40(41-32(42)23-56-45(41)52)28-19-36(53-2)43(55-4)37(20-28)54-3/h5-7,10-13,18-22,25,32,40-42H,8-9,14-17,23-24H2,1-4H3,(H,47,49)(H,48,51)/t25-,32+,40-,41+,42+/m0/s1 | PDB
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Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of ovine COX1 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 2
(Mus musculus (Mouse)) | BDBM50312680
(CHEMBL1081214 | Succinylpodophyllotoxin)Show SMILES COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)[C@@H](OC(=O)CCC(O)=O)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C26H26O11/c1-31-18-6-12(7-19(32-2)25(18)33-3)22-13-8-16-17(36-11-35-16)9-14(13)24(15-10-34-26(30)23(15)22)37-21(29)5-4-20(27)28/h6-9,15,22-24H,4-5,10-11H2,1-3H3,(H,27,28)/t15-,22+,23-,24-/m0/s1 | PDB
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Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of mouse COX2 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Ovis aries (Sheep)) | BDBM50312676
(CHEMBL1076672 | Podpphyllotoxinyl 4-(4-methoxyphen...)Show SMILES COc1ccc(CCNC(=O)CCC(=O)O[C@H]2[C@@H]3COC(=O)[C@H]3[C@@H](c3cc(OC)c(OC)c(OC)c3)c3cc4OCOc4cc23)cc1 |r| Show InChI InChI=1S/C35H37NO11/c1-40-21-7-5-19(6-8-21)11-12-36-29(37)9-10-30(38)47-33-23-16-26-25(45-18-46-26)15-22(23)31(32-24(33)17-44-35(32)39)20-13-27(41-2)34(43-4)28(14-20)42-3/h5-8,13-16,24,31-33H,9-12,17-18H2,1-4H3,(H,36,37)/t24-,31+,32-,33-/m1/s1 | PDB
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Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of ovine COX1 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 2
(Mus musculus (Mouse)) | BDBM50312671
((S)-N-{(Succinylpodophyllotoxinyl)but-4-yl}-2-(4-i...)Show SMILES COc1cc(cc(OC)c1OC)[C@@H]1[C@H]2[C@@H](COC2=O)[C@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C43H52N2O11/c1-24(2)17-26-9-11-27(12-10-26)25(3)42(48)45-16-8-7-15-44-36(46)13-14-37(47)56-40-30-21-33-32(54-23-55-33)20-29(30)38(39-31(40)22-53-43(39)49)28-18-34(50-4)41(52-6)35(19-28)51-5/h9-12,18-21,24-25,31,38-40H,7-8,13-17,22-23H2,1-6H3,(H,44,46)(H,45,48)/t25-,31+,38-,39+,40+/m0/s1 | PDB
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Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of mouse COX2 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Ovis aries (Sheep)) | BDBM50035218
(CHEMBL61 | PODOFILOX | Podophyllinic acid lactone ...)Show SMILES COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)[C@@H](O)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 | PDB
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Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of ovine COX1 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 2
(Mus musculus (Mouse)) | BDBM50312675
((R)-Podophyllotoxinyl 4-(2-phenylpropylamino)-4-ox...)Show SMILES COc1cc(cc(OC)c1OC)[C@@H]1[C@H]2[C@@H](COC2=O)[C@H](OC(=O)CCC(=O)NC[C@H](C)c2ccccc2)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C35H37NO10/c1-19(20-8-6-5-7-9-20)16-36-29(37)10-11-30(38)46-33-23-15-26-25(44-18-45-26)14-22(23)31(32-24(33)17-43-35(32)39)21-12-27(40-2)34(42-4)28(13-21)41-3/h5-9,12-15,19,24,31-33H,10-11,16-18H2,1-4H3,(H,36,37)/t19-,24+,31-,32+,33+/m0/s1 | PDB
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Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of mouse COX2 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Ovis aries (Sheep)) | BDBM50312674
((S)-N-{(Succinylpodophyllotoxinyl)but-4-yl}-2-(3-b...)Show SMILES COc1cc(cc(OC)c1OC)[C@@H]1[C@H]2[C@@H](COC2=O)[C@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c2cccc(c2)C(=O)c2ccccc2)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C46H48N2O12/c1-26(28-13-10-14-29(19-28)42(51)27-11-6-5-7-12-27)45(52)48-18-9-8-17-47-38(49)15-16-39(50)60-43-32-23-35-34(58-25-59-35)22-31(32)40(41-33(43)24-57-46(41)53)30-20-36(54-2)44(56-4)37(21-30)55-3/h5-7,10-14,19-23,26,33,40-41,43H,8-9,15-18,24-25H2,1-4H3,(H,47,49)(H,48,52)/t26-,33+,40-,41+,43+/m0/s1 | PDB
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Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of ovine COX1 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 2
(Mus musculus (Mouse)) | BDBM50312674
((S)-N-{(Succinylpodophyllotoxinyl)but-4-yl}-2-(3-b...)Show SMILES COc1cc(cc(OC)c1OC)[C@@H]1[C@H]2[C@@H](COC2=O)[C@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c2cccc(c2)C(=O)c2ccccc2)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C46H48N2O12/c1-26(28-13-10-14-29(19-28)42(51)27-11-6-5-7-12-27)45(52)48-18-9-8-17-47-38(49)15-16-39(50)60-43-32-23-35-34(58-25-59-35)22-31(32)40(41-33(43)24-57-46(41)53)30-20-36(54-2)44(56-4)37(21-30)55-3/h5-7,10-14,19-23,26,33,40-41,43H,8-9,15-18,24-25H2,1-4H3,(H,47,49)(H,48,52)/t26-,33+,40-,41+,43+/m0/s1 | PDB
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Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of mouse COX2 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Ovis aries (Sheep)) | BDBM50312669
(2-[2-{1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-in...)Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r| Show InChI InChI=1S/C47H45ClN2O14/c1-24-29(30-18-28(56-2)10-11-34(30)50(24)46(54)25-6-8-27(48)9-7-25)21-39(51)49-14-15-60-40(52)12-13-41(53)64-44-32-20-36-35(62-23-63-36)19-31(32)42(43-33(44)22-61-47(43)55)26-16-37(57-3)45(59-5)38(17-26)58-4/h6-11,16-20,33,42-44H,12-15,21-23H2,1-5H3,(H,49,51)/t33-,42+,43-,44-/m1/s1 | PDB
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Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of ovine COX1 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 2
(Mus musculus (Mouse)) | BDBM50312670
(CHEMBL1076640 | Podophyllotoxinyl-N-[2-{1-(4-bromo...)Show SMILES COc1ccc2n(Cc3ccc(Br)cc3)c(C)c(CCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r| Show InChI InChI=1S/C45H45BrN2O11/c1-24-29(30-18-28(52-2)10-11-34(30)48(24)21-25-6-8-27(46)9-7-25)14-15-47-39(49)12-13-40(50)59-43-32-20-36-35(57-23-58-36)19-31(32)41(42-33(43)22-56-45(42)51)26-16-37(53-3)44(55-5)38(17-26)54-4/h6-11,16-20,33,41-43H,12-15,21-23H2,1-5H3,(H,47,49)/t33-,41+,42-,43-/m1/s1 | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
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UniChem
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| Article
PubMed
| n/a | n/a | >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of mouse COX2 |
Bioorg Med Chem Lett 20: 1787-91 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.009
BindingDB Entry DOI: 10.7270/Q2J966H5 |
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Ligand-Target Pair | |
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