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PubMed code 27588346

Compile data set for download or QSAR
Found 50 hits of Enzyme Inhibition Constant Data   
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
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM17638
PNG
(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)
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n/an/a 40n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM17638
PNG
(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)
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n/an/a 50n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2 [18-604,R106Q]


(Mus musculus (Mouse))		BDBM50312668
PNG
(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
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM205489
PNG
(Cytotoxic conjugates, 6)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCNC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C)c2c1 |c:39|
Show InChI InChI=1S/C41H48ClN3O4/c1-27(13-19-36-29(3)12-9-21-41(36,5)6)10-8-11-28(2)24-38(46)43-22-23-44-39(47)26-34-30(4)45(37-20-18-33(49-7)25-35(34)37)40(48)31-14-16-32(42)17-15-31/h8,10-11,13-20,24-25H,9,12,21-23,26H2,1-7H3,(H,43,46)(H,44,47)/b11-8+,19-13+,27-10+,28-24+
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM205496
PNG
(Cytotoxic conjugates, 14)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCOC(=O)CCC(=O)O[C@H]3C4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r|
Show InChI InChI=1S/C49H49ClN2O14/c1-26-31(32-20-30(58-2)12-13-36(32)52(26)48(56)27-8-10-29(50)11-9-27)23-41(53)51-16-6-7-17-62-42(54)14-15-43(55)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)57)28-18-39(59-3)47(61-5)40(19-28)60-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,53)/t35?,44-,45+,46+/m0/s1
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM205497
PNG
(Cytotoxic conjugates, 15)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCc3ccc(CNC(=O)CCC(=O)O[C@H]4C5COC(=O)[C@H]5[C@@H](c5cc(OC)c(OC)c(OC)c5)c5cc6OCOc6cc45)cc3)c2c1 |r|
Show InChI InChI=1S/C53H50ClN3O13/c1-28-35(36-20-34(63-2)14-15-40(36)57(28)52(61)31-10-12-33(54)13-11-31)23-46(59)56-25-30-8-6-29(7-9-30)24-55-45(58)16-17-47(60)70-50-38-22-42-41(68-27-69-42)21-37(38)48(49-39(50)26-67-53(49)62)32-18-43(64-3)51(66-5)44(19-32)65-4/h6-15,18-22,39,48-50H,16-17,23-27H2,1-5H3,(H,55,58)(H,56,59)/t39?,48-,49+,50+/m0/s1
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2 [18-604,S516A]


(Mus musculus (Mouse))		BDBM17638
PNG
(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)
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM205495
PNG
(Cytotoxic conjugates, 13)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOC(=O)CCC(=O)O[C@H]3C4COC(=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+/m0/s1
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM17638
PNG
(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)
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM205487
PNG
(Cytotoxic conjugates, 4)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Nc3ccc(CNC(=O)CCC(=O)O[C@H]([C@@H](NC(=O)c4ccccc4)c4ccccc4)C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]6[C@@]7(CO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(C)=O)C(=C4C)C5(C)C)OC(C)=O)cc3)c2c1 |r,t:93|
Show InChI InChI=1S/C77H77ClN4O19/c1-42-57(39-77(94)69(100-72(92)50-22-16-11-17-23-50)67-75(7,58(85)38-59-76(67,41-96-59)101-45(4)84)68(89)65(97-44(3)83)63(42)74(77,5)6)98-73(93)66(64(47-18-12-9-13-19-47)81-70(90)48-20-14-10-15-21-48)99-62(88)35-34-60(86)79-40-46-24-30-52(31-25-46)80-61(87)37-54-43(2)82(56-33-32-53(95-8)36-55(54)56)71(91)49-26-28-51(78)29-27-49/h9-33,36,57-59,64-67,69,85,94H,34-35,37-41H2,1-8H3,(H,79,86)(H,80,87)(H,81,90)/t57-,58-,59+,64-,65+,66+,67-,69-,75+,76-,77+/m0/s1
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50312668
PNG
(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
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50312668
PNG
(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
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2 [18-604,R106Q]


(Mus musculus (Mouse))		BDBM17638
PNG
(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)
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM205488
PNG
(Cytotoxic conjugates, 5)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOC(=O)\C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)CCCC3(C)C)c2c1 |c:39|
Show InChI InChI=1S/C41H47ClN2O5/c1-27(13-19-36-29(3)12-9-21-41(36,5)6)10-8-11-28(2)24-39(46)49-23-22-43-38(45)26-34-30(4)44(37-20-18-33(48-7)25-35(34)37)40(47)31-14-16-32(42)17-15-31/h8,10-11,13-20,24-25H,9,12,21-23,26H2,1-7H3,(H,43,45)/b11-8+,19-13+,27-10+,28-24-
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2 [18-604,V509I]


(Mus musculus (Mouse))		BDBM17638
PNG
(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)
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM205494
PNG
(Cytotoxic conjugates, 11)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCNC(=O)CCC(=O)O[C@H]3C4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r|
Show InChI InChI=1S/C47H46ClN3O13/c1-24-29(30-18-28(57-2)10-11-34(30)51(24)46(55)25-6-8-27(48)9-7-25)21-40(53)50-15-14-49-39(52)12-13-41(54)64-44-32-20-36-35(62-23-63-36)19-31(32)42(43-33(44)22-61-47(43)56)26-16-37(58-3)45(60-5)38(17-26)59-4/h6-11,16-20,33,42-44H,12-15,21-23H2,1-5H3,(H,49,52)(H,50,53)/t33?,42-,43+,44+/m0/s1
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n/an/a 470n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM205498
PNG
(Cytotoxic conjugates, 16)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)OC3CCCCC3)c2c1
Show InChI InChI=1S/C33H40ClN3O6/c1-22-27(28-20-26(42-2)14-15-29(28)37(22)33(41)23-10-12-24(34)13-11-23)21-31(39)36-19-7-6-18-35-30(38)16-17-32(40)43-25-8-4-3-5-9-25/h10-15,20,25H,3-9,16-19,21H2,1-2H3,(H,35,38)(H,36,39)
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n/an/a 480n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM205490
PNG
(Cytotoxic conjugates, 7)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCNC(=O)\C=C(/C)\C=C\C=C(\C)/C=C/C3=C(C)CCCC3(C)C)c2c1 |c:39|
Show InChI InChI=1S/C41H48ClN3O4/c1-27(13-19-36-29(3)12-9-21-41(36,5)6)10-8-11-28(2)24-38(46)43-22-23-44-39(47)26-34-30(4)45(37-20-18-33(49-7)25-35(34)37)40(48)31-14-16-32(42)17-15-31/h8,10-11,13-20,24-25H,9,12,21-23,26H2,1-7H3,(H,43,46)(H,44,47)/b11-8+,19-13+,27-10-,28-24+
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n/an/a 600n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM17638
PNG
(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)
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n/an/a 750n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM205491
PNG
(Cytotoxic conjugates, 8)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCNC(=O)CCC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3nccs3)c2c1
Show InChI InChI=1S/C34H33ClN6O7S2/c1-21-27(28-19-25(48-2)9-12-29(28)41(21)33(45)22-3-5-23(35)6-4-22)20-32(44)37-16-15-36-30(42)13-14-31(43)39-24-7-10-26(11-8-24)50(46,47)40-34-38-17-18-49-34/h3-12,17-19H,13-16,20H2,1-2H3,(H,36,42)(H,37,44)(H,38,40)(H,39,43)
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n/an/a 920n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2 [18-604,V509I]


(Mus musculus (Mouse))		BDBM50312668
PNG
(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
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n/an/a 1.10E+3n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2 [18-604,S516A]


(Mus musculus (Mouse))		BDBM50312668
PNG
(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
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n/an/a 1.50E+3n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM205486
PNG
(Cytotoxic conjugates, 3)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCOC(=O)CCC(=O)O[C@H]([C@@H](NC(=O)c3ccccc3)c3ccccc3)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]5[C@@]6(CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(C)=O)C(=C3C)C4(C)C)OC(C)=O)c2c1 |r,t:92|
Show InChI InChI=1S/C74H78ClN3O20/c1-41-54(39-74(90)66(97-69(88)48-24-16-11-17-25-48)64-72(7,55(81)38-56-73(64,40-93-56)98-44(4)80)65(85)62(94-43(3)79)60(41)71(74,5)6)95-70(89)63(61(45-20-12-9-13-21-45)77-67(86)46-22-14-10-15-23-46)96-59(84)33-32-58(83)92-35-19-18-34-76-57(82)37-51-42(2)78(53-31-30-50(91-8)36-52(51)53)68(87)47-26-28-49(75)29-27-47/h9-17,20-31,36,54-56,61-64,66,81,90H,18-19,32-35,37-40H2,1-8H3,(H,76,82)(H,77,86)/t54-,55-,56+,61-,62+,63+,64-,66-,72+,73-,74+/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2 [18-504,V335L]


(Mus musculus (Mouse))		BDBM17638
PNG
(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)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2 [18-604,Y541F]


(Mus musculus (Mouse))		BDBM17638
PNG
(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)
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n/an/a>4.00E+3n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM50312668
PNG
(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
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2 [18-604,Y541F]


(Mus musculus (Mouse))		BDBM50312668
PNG
(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
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n/an/a>4.00E+3n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2 [18-504,V335L]


(Mus musculus (Mouse))		BDBM50312668
PNG
(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
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n/an/a>4.00E+3n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50035218
PNG
(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
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n/an/a>2.50E+4n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM205484
PNG
(Cytotoxic conjugates, 1)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O[C@H]([C@@H](NC(=O)c3ccccc3)c3ccccc3)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]5[C@@]6(CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(C)=O)C(=C3C)C4(C)C)OC(C)=O)c2c1 |r,t:80|
Show InChI InChI=1S/C66H65ClN2O17/c1-35-48(33-66(79)58(85-61(77)42-22-16-11-17-23-42)56-64(7,49(72)32-50-65(56,34-81-50)86-38(4)71)57(74)54(82-37(3)70)52(35)63(66,5)6)83-62(78)55(53(39-18-12-9-13-19-39)68-59(75)40-20-14-10-15-21-40)84-51(73)31-45-36(2)69(47-29-28-44(80-8)30-46(45)47)60(76)41-24-26-43(67)27-25-41/h9-30,48-50,53-56,58,72,79H,31-34H2,1-8H3,(H,68,75)/t48-,49-,50+,53-,54+,55+,56-,58-,64+,65-,66+/m0/s1
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM50312668
PNG
(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
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM205490
PNG
(Cytotoxic conjugates, 7)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCNC(=O)\C=C(/C)\C=C\C=C(\C)/C=C/C3=C(C)CCCC3(C)C)c2c1 |c:39|
Show InChI InChI=1S/C41H48ClN3O4/c1-27(13-19-36-29(3)12-9-21-41(36,5)6)10-8-11-28(2)24-38(46)43-22-23-44-39(47)26-34-30(4)45(37-20-18-33(49-7)25-35(34)37)40(48)31-14-16-32(42)17-15-31/h8,10-11,13-20,24-25H,9,12,21-23,26H2,1-7H3,(H,43,46)(H,44,47)/b11-8+,19-13+,27-10-,28-24+
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM205489
PNG
(Cytotoxic conjugates, 6)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCNC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C)c2c1 |c:39|
Show InChI InChI=1S/C41H48ClN3O4/c1-27(13-19-36-29(3)12-9-21-41(36,5)6)10-8-11-28(2)24-38(46)43-22-23-44-39(47)26-34-30(4)45(37-20-18-33(49-7)25-35(34)37)40(48)31-14-16-32(42)17-15-31/h8,10-11,13-20,24-25H,9,12,21-23,26H2,1-7H3,(H,43,46)(H,44,47)/b11-8+,19-13+,27-10+,28-24+
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM205498
PNG
(Cytotoxic conjugates, 16)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)OC3CCCCC3)c2c1
Show InChI InChI=1S/C33H40ClN3O6/c1-22-27(28-20-26(42-2)14-15-29(28)37(22)33(41)23-10-12-24(34)13-11-23)21-31(39)36-19-7-6-18-35-30(38)16-17-32(40)43-25-8-4-3-5-9-25/h10-15,20,25H,3-9,16-19,21H2,1-2H3,(H,35,38)(H,36,39)
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM205497
PNG
(Cytotoxic conjugates, 15)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCc3ccc(CNC(=O)CCC(=O)O[C@H]4C5COC(=O)[C@H]5[C@@H](c5cc(OC)c(OC)c(OC)c5)c5cc6OCOc6cc45)cc3)c2c1 |r|
Show InChI InChI=1S/C53H50ClN3O13/c1-28-35(36-20-34(63-2)14-15-40(36)57(28)52(61)31-10-12-33(54)13-11-31)23-46(59)56-25-30-8-6-29(7-9-30)24-55-45(58)16-17-47(60)70-50-38-22-42-41(68-27-69-42)21-37(38)48(49-39(50)26-67-53(49)62)32-18-43(64-3)51(66-5)44(19-32)65-4/h6-15,18-22,39,48-50H,16-17,23-27H2,1-5H3,(H,55,58)(H,56,59)/t39?,48-,49+,50+/m0/s1
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM205485
PNG
(Cytotoxic conjugates, 2)
Show SMILES COc1cccc2n(C(=O)C3CCC(Cl)CC3)c(C)c(CC(=O)NCCOCCOCCOCCOCCC(=O)O[C@H]([C@@H](NC(=O)c3ccccc3)c3ccccc3)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]5[C@@]6(CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(C)=O)C(=C3C)C4(C)C)OC(C)=O)c12 |r,wU:75.79,63.66,79.82,81.86,83.89,87.93,wD:65.68,76.105,61.63,41.41,42.43,t:98,(7.3,-25.71,;8.33,-24.56,;9.84,-24.89,;10.31,-26.35,;11.82,-26.67,;12.85,-25.53,;12.37,-24.06,;13.14,-22.73,;14.68,-22.57,;15.3,-21.16,;15.58,-23.81,;14.96,-25.22,;15.86,-26.47,;17.39,-26.3,;18.3,-27.55,;18.02,-24.9,;17.11,-23.65,;12.11,-21.58,;12.43,-20.08,;10.71,-22.21,;9.37,-21.44,;9.37,-19.9,;10.71,-19.13,;8.04,-19.13,;8.04,-17.59,;6.71,-16.82,;6.71,-15.28,;5.37,-14.51,;5.37,-12.97,;4.04,-12.2,;4.04,-10.66,;2.71,-9.89,;2.71,-8.35,;1.37,-7.58,;1.37,-6.04,;.04,-5.27,;.04,-3.73,;-1.29,-2.96,;-1.29,-1.42,;.04,-.65,;-2.63,-.65,;-2.63,.89,;-3.96,1.66,;-3.96,3.2,;-5.3,3.97,;-6.63,3.2,;-5.3,5.51,;-3.96,6.28,;-3.96,7.82,;-5.3,8.59,;-6.63,7.82,;-6.63,6.28,;-5.3,.89,;-6.63,1.66,;-7.96,.89,;-7.96,-.65,;-6.63,-1.42,;-5.3,-.65,;-1.29,1.66,;-1.29,3.2,;.04,.89,;1.37,1.66,;2.46,.57,;3.79,1.34,;3.79,-.2,;5.33,1.34,;5.33,-.2,;4,-.97,;2.67,-.2,;4,-2.51,;2.67,-3.28,;2.67,-4.82,;4,-5.59,;5.33,-4.82,;5.33,-3.28,;6.42,2.43,;7.76,1.66,;8.85,.57,;10.18,1.34,;9.09,2.43,;9.09,3.97,;7.76,4.74,;7.76,6.28,;6.42,3.97,;6.42,5.51,;5.33,5.06,;5.92,6.48,;3.79,5.06,;3.21,6.48,;1.68,6.68,;.74,5.46,;1.09,8.11,;2.71,3.97,;1.37,3.2,;.04,3.97,;2.71,2.43,;3.48,3.76,;4.19,2.83,;7.76,.12,;9.09,-.65,;10.42,.12,;9.09,-2.19,;10.87,-23.74,)|
Show InChI InChI=1S/C77H92ClN3O22/c1-45-57(43-77(92)69(102-72(90)52-23-16-11-17-24-52)67-75(7,58(84)42-59-76(67,44-98-59)103-48(4)83)68(87)65(99-47(3)82)63(45)74(77,5)6)100-73(91)66(64(49-19-12-9-13-20-49)80-70(88)50-21-14-10-15-22-50)101-61(86)31-33-94-35-37-96-39-40-97-38-36-95-34-32-79-60(85)41-54-46(2)81(55-25-18-26-56(93-8)62(54)55)71(89)51-27-29-53(78)30-28-51/h9-26,51,53,57-59,64-67,69,84,92H,27-44H2,1-8H3,(H,79,85)(H,80,88)/t51?,53?,57-,58-,59+,64-,65+,66+,67-,69-,75+,76-,77+/m0/s1
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM205492
PNG
(Cytotoxic conjugates, 9)
Show SMILES COc1ccc2n(Cc3ccc(Br)cc3)c(C)c(CCNC(=O)CCC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3nccs3)c2c1
Show InChI InChI=1S/C32H32BrN5O5S2/c1-21-27(28-19-25(43-2)9-12-29(28)38(21)20-22-3-5-23(33)6-4-22)15-16-34-30(39)13-14-31(40)36-24-7-10-26(11-8-24)45(41,42)37-32-35-17-18-44-32/h3-12,17-19H,13-16,20H2,1-2H3,(H,34,39)(H,35,37)(H,36,40)
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM205484
PNG
(Cytotoxic conjugates, 1)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O[C@H]([C@@H](NC(=O)c3ccccc3)c3ccccc3)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]5[C@@]6(CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(C)=O)C(=C3C)C4(C)C)OC(C)=O)c2c1 |r,t:80|
Show InChI InChI=1S/C66H65ClN2O17/c1-35-48(33-66(79)58(85-61(77)42-22-16-11-17-23-42)56-64(7,49(72)32-50-65(56,34-81-50)86-38(4)71)57(74)54(82-37(3)70)52(35)63(66,5)6)83-62(78)55(53(39-18-12-9-13-19-39)68-59(75)40-20-14-10-15-21-40)84-51(73)31-45-36(2)69(47-29-28-44(80-8)30-46(45)47)60(76)41-24-26-43(67)27-25-41/h9-30,48-50,53-56,58,72,79H,31-34H2,1-8H3,(H,68,75)/t48-,49-,50+,53-,54+,55+,56-,58-,64+,65-,66+/m0/s1
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM205495
PNG
(Cytotoxic conjugates, 13)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOC(=O)CCC(=O)O[C@H]3C4COC(=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+/m0/s1
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM205494
PNG
(Cytotoxic conjugates, 11)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCNC(=O)CCC(=O)O[C@H]3C4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r|
Show InChI InChI=1S/C47H46ClN3O13/c1-24-29(30-18-28(57-2)10-11-34(30)51(24)46(55)25-6-8-27(48)9-7-25)21-40(53)50-15-14-49-39(52)12-13-41(54)64-44-32-20-36-35(62-23-63-36)19-31(32)42(43-33(44)22-61-47(43)56)26-16-37(58-3)45(60-5)38(17-26)59-4/h6-11,16-20,33,42-44H,12-15,21-23H2,1-5H3,(H,49,52)(H,50,53)/t33?,42-,43+,44+/m0/s1
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM205491
PNG
(Cytotoxic conjugates, 8)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCNC(=O)CCC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3nccs3)c2c1
Show InChI InChI=1S/C34H33ClN6O7S2/c1-21-27(28-19-25(48-2)9-12-29(28)41(21)33(45)22-3-5-23(35)6-4-22)20-32(44)37-16-15-36-30(42)13-14-31(43)39-24-7-10-26(11-8-24)50(46,47)40-34-38-17-18-49-34/h3-12,17-19H,13-16,20H2,1-2H3,(H,36,42)(H,37,44)(H,38,40)(H,39,43)
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM205488
PNG
(Cytotoxic conjugates, 5)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOC(=O)\C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)CCCC3(C)C)c2c1 |c:39|
Show InChI InChI=1S/C41H47ClN2O5/c1-27(13-19-36-29(3)12-9-21-41(36,5)6)10-8-11-28(2)24-39(46)49-23-22-43-38(45)26-34-30(4)44(37-20-18-33(48-7)25-35(34)37)40(47)31-14-16-32(42)17-15-31/h8,10-11,13-20,24-25H,9,12,21-23,26H2,1-7H3,(H,43,45)/b11-8+,19-13+,27-10+,28-24-
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n/an/a>2.50E+4n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM205485
PNG
(Cytotoxic conjugates, 2)
Show SMILES COc1cccc2n(C(=O)C3CCC(Cl)CC3)c(C)c(CC(=O)NCCOCCOCCOCCOCCC(=O)O[C@H]([C@@H](NC(=O)c3ccccc3)c3ccccc3)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]5[C@@]6(CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(C)=O)C(=C3C)C4(C)C)OC(C)=O)c12 |r,wU:75.79,63.66,79.82,81.86,83.89,87.93,wD:65.68,76.105,61.63,41.41,42.43,t:98,(7.3,-25.71,;8.33,-24.56,;9.84,-24.89,;10.31,-26.35,;11.82,-26.67,;12.85,-25.53,;12.37,-24.06,;13.14,-22.73,;14.68,-22.57,;15.3,-21.16,;15.58,-23.81,;14.96,-25.22,;15.86,-26.47,;17.39,-26.3,;18.3,-27.55,;18.02,-24.9,;17.11,-23.65,;12.11,-21.58,;12.43,-20.08,;10.71,-22.21,;9.37,-21.44,;9.37,-19.9,;10.71,-19.13,;8.04,-19.13,;8.04,-17.59,;6.71,-16.82,;6.71,-15.28,;5.37,-14.51,;5.37,-12.97,;4.04,-12.2,;4.04,-10.66,;2.71,-9.89,;2.71,-8.35,;1.37,-7.58,;1.37,-6.04,;.04,-5.27,;.04,-3.73,;-1.29,-2.96,;-1.29,-1.42,;.04,-.65,;-2.63,-.65,;-2.63,.89,;-3.96,1.66,;-3.96,3.2,;-5.3,3.97,;-6.63,3.2,;-5.3,5.51,;-3.96,6.28,;-3.96,7.82,;-5.3,8.59,;-6.63,7.82,;-6.63,6.28,;-5.3,.89,;-6.63,1.66,;-7.96,.89,;-7.96,-.65,;-6.63,-1.42,;-5.3,-.65,;-1.29,1.66,;-1.29,3.2,;.04,.89,;1.37,1.66,;2.46,.57,;3.79,1.34,;3.79,-.2,;5.33,1.34,;5.33,-.2,;4,-.97,;2.67,-.2,;4,-2.51,;2.67,-3.28,;2.67,-4.82,;4,-5.59,;5.33,-4.82,;5.33,-3.28,;6.42,2.43,;7.76,1.66,;8.85,.57,;10.18,1.34,;9.09,2.43,;9.09,3.97,;7.76,4.74,;7.76,6.28,;6.42,3.97,;6.42,5.51,;5.33,5.06,;5.92,6.48,;3.79,5.06,;3.21,6.48,;1.68,6.68,;.74,5.46,;1.09,8.11,;2.71,3.97,;1.37,3.2,;.04,3.97,;2.71,2.43,;3.48,3.76,;4.19,2.83,;7.76,.12,;9.09,-.65,;10.42,.12,;9.09,-2.19,;10.87,-23.74,)|
Show InChI InChI=1S/C77H92ClN3O22/c1-45-57(43-77(92)69(102-72(90)52-23-16-11-17-24-52)67-75(7,58(84)42-59-76(67,44-98-59)103-48(4)83)68(87)65(99-47(3)82)63(45)74(77,5)6)100-73(91)66(64(49-19-12-9-13-20-49)80-70(88)50-21-14-10-15-22-50)101-61(86)31-33-94-35-37-96-39-40-97-38-36-95-34-32-79-60(85)41-54-46(2)81(55-25-18-26-56(93-8)62(54)55)71(89)51-27-29-53(78)30-28-51/h9-26,51,53,57-59,64-67,69,84,92H,27-44H2,1-8H3,(H,79,85)(H,80,88)/t51?,53?,57-,58-,59+,64-,65+,66+,67-,69-,75+,76-,77+/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM50035218
PNG
(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
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n/an/a>2.50E+4n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM205493
PNG
(Cytotoxic conjugates, 10)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4ccc(OC(=O)CCC(=O)OCCNC(=O)Cc5c(C)n(C(=O)c6ccc(Cl)cc6)c6ccc(OC)cc56)cc4cc3Cn1c2=O
Show InChI InChI=1S/C45H39ClN4O11/c1-4-45(57)34-21-37-41-27(22-49(37)43(55)33(34)23-60-44(45)56)17-26-18-30(9-11-35(26)48-41)61-40(53)14-13-39(52)59-16-15-47-38(51)20-31-24(2)50(36-12-10-29(58-3)19-32(31)36)42(54)25-5-7-28(46)8-6-25/h5-12,17-19,21,57H,4,13-16,20,22-23H2,1-3H3,(H,47,51)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM205486
PNG
(Cytotoxic conjugates, 3)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCOC(=O)CCC(=O)O[C@H]([C@@H](NC(=O)c3ccccc3)c3ccccc3)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]5[C@@]6(CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(C)=O)C(=C3C)C4(C)C)OC(C)=O)c2c1 |r,t:92|
Show InChI InChI=1S/C74H78ClN3O20/c1-41-54(39-74(90)66(97-69(88)48-24-16-11-17-25-48)64-72(7,55(81)38-56-73(64,40-93-56)98-44(4)80)65(85)62(94-43(3)79)60(41)71(74,5)6)95-70(89)63(61(45-20-12-9-13-21-45)77-67(86)46-22-14-10-15-23-46)96-59(84)33-32-58(83)92-35-19-18-34-76-57(82)37-51-42(2)78(53-31-30-50(91-8)36-52(51)53)68(87)47-26-28-49(75)29-27-47/h9-17,20-31,36,54-56,61-64,66,81,90H,18-19,32-35,37-40H2,1-8H3,(H,76,82)(H,77,86)/t54-,55-,56+,61-,62+,63+,64-,66-,72+,73-,74+/m0/s1
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM205493
PNG
(Cytotoxic conjugates, 10)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4ccc(OC(=O)CCC(=O)OCCNC(=O)Cc5c(C)n(C(=O)c6ccc(Cl)cc6)c6ccc(OC)cc56)cc4cc3Cn1c2=O
Show InChI InChI=1S/C45H39ClN4O11/c1-4-45(57)34-21-37-41-27(22-49(37)43(55)33(34)23-60-44(45)56)17-26-18-30(9-11-35(26)48-41)61-40(53)14-13-39(52)59-16-15-47-38(51)20-31-24(2)50(36-12-10-29(58-3)19-32(31)36)42(54)25-5-7-28(46)8-6-25/h5-12,17-19,21,57H,4,13-16,20,22-23H2,1-3H3,(H,47,51)
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM205492
PNG
(Cytotoxic conjugates, 9)
Show SMILES COc1ccc2n(Cc3ccc(Br)cc3)c(C)c(CCNC(=O)CCC(=O)Nc3ccc(cc3)S(=O)(=O)Nc3nccs3)c2c1
Show InChI InChI=1S/C32H32BrN5O5S2/c1-21-27(28-19-25(43-2)9-12-29(28)38(21)20-22-3-5-23(33)6-4-22)15-16-34-30(39)13-14-31(40)36-24-7-10-26(11-8-24)45(41,42)37-32-35-17-18-44-32/h3-12,17-19H,13-16,20H2,1-2H3,(H,34,39)(H,35,37)(H,36,40)
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM205487
PNG
(Cytotoxic conjugates, 4)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Nc3ccc(CNC(=O)CCC(=O)O[C@H]([C@@H](NC(=O)c4ccccc4)c4ccccc4)C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]6[C@@]7(CO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(C)=O)C(=C4C)C5(C)C)OC(C)=O)cc3)c2c1 |r,t:93|
Show InChI InChI=1S/C77H77ClN4O19/c1-42-57(39-77(94)69(100-72(92)50-22-16-11-17-23-50)67-75(7,58(85)38-59-76(67,41-96-59)101-45(4)84)68(89)65(97-44(3)83)63(42)74(77,5)6)98-73(93)66(64(47-18-12-9-13-19-47)81-70(90)48-20-14-10-15-21-48)99-62(88)35-34-60(86)79-40-46-24-30-52(31-25-46)80-61(87)37-54-43(2)82(56-33-32-53(95-8)36-55(54)56)71(91)49-26-28-51(78)29-27-49/h9-33,36,57-59,64-67,69,85,94H,34-35,37-41H2,1-8H3,(H,79,86)(H,80,87)(H,81,90)/t57-,58-,59+,64-,65+,66+,67-,69-,75+,76-,77+/m0/s1
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM205496
PNG
(Cytotoxic conjugates, 14)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCOC(=O)CCC(=O)O[C@H]3C4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r|
Show InChI InChI=1S/C49H49ClN2O14/c1-26-31(32-20-30(58-2)12-13-36(32)52(26)48(56)27-8-10-29(50)11-9-27)23-41(53)51-16-6-7-17-62-42(54)14-15-43(55)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)57)28-18-39(59-3)47(61-5)40(19-28)60-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,53)/t35?,44-,45+,46+/m0/s1
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...

ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%