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Compile Data Set for Download or QSAR

Found 20 hits of Enz. Inhib. data with enzyme = 'E3 ubiquitin-protein ligase Mdm2' and Substrate = '6-FAM labeled octapeptide'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31225
PNG
(2-phenoxybenzoyltryptophan derivative, R5C3)
Show SMILES Cc1ccc2n(cc(C[C@H](NC(=O)c3ccccc3Oc3ccccc3)C(O)=O)c2c1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C33H28N2O6/c1-22-16-17-29-27(18-22)24(20-35(29)33(39)40-21-23-10-4-2-5-11-23)19-28(32(37)38)34-31(36)26-14-8-9-15-30(26)41-25-12-6-3-7-13-25/h2-18,20,28H,19,21H2,1H3,(H,34,36)(H,37,38)/t28-/m0/s1
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100 -9.48n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31224
PNG
(2-phenoxybenzoyltryptophan derivative, R5C2)
Show SMILES Cc1ccc2n(cc(C[C@H](NC(=O)c3ccccc3Oc3ccccc3)C(O)=O)c2c1)C(=O)CCC1CCCC1
Show InChI InChI=1S/C33H34N2O5/c1-22-15-17-29-27(19-22)24(21-35(29)31(36)18-16-23-9-5-6-10-23)20-28(33(38)39)34-32(37)26-13-7-8-14-30(26)40-25-11-3-2-4-12-25/h2-4,7-8,11-15,17,19,21,23,28H,5-6,9-10,16,18,20H2,1H3,(H,34,37)(H,38,39)/t28-/m0/s1
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200 -9.07n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31216
PNG
(2-phenoxybenzoyltryptophan derivative, R3C2)
Show SMILES OC(=O)[C@H](Cc1cn(C(=O)CCC2CCCC2)c2cc(F)ccc12)NC(=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C32H31FN2O5/c33-23-15-16-25-22(20-35(28(25)19-23)30(36)17-14-21-8-4-5-9-21)18-27(32(38)39)34-31(37)26-12-6-7-13-29(26)40-24-10-2-1-3-11-24/h1-3,6-7,10-13,15-16,19-21,27H,4-5,8-9,14,17-18H2,(H,34,37)(H,38,39)/t27-/m0/s1
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400 -8.66n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31209
PNG
(2-phenoxybenzoyltryptophan derivative, R1C3)
Show SMILES OC(=O)[C@H](Cc1cn(C(=O)OCc2ccccc2)c2cc(Br)ccc12)NC(=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C32H25BrN2O6/c33-23-15-16-25-22(19-35(28(25)18-23)32(39)40-20-21-9-3-1-4-10-21)17-27(31(37)38)34-30(36)26-13-7-8-14-29(26)41-24-11-5-2-6-12-24/h1-16,18-19,27H,17,20H2,(H,34,36)(H,37,38)/t27-/m0/s1
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500 -8.53n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31226
PNG
(2-phenoxybenzoyltryptophan derivative, R5C4)
Show SMILES Cc1ccc2n(Cc3ccc(OCc4ccccc4)cc3)cc(C[C@H](NC(=O)c3ccccc3Oc3ccccc3)C(O)=O)c2c1
Show InChI InChI=1S/C39H34N2O5/c1-27-16-21-36-34(22-27)30(25-41(36)24-28-17-19-31(20-18-28)45-26-29-10-4-2-5-11-29)23-35(39(43)44)40-38(42)33-14-8-9-15-37(33)46-32-12-6-3-7-13-32/h2-22,25,35H,23-24,26H2,1H3,(H,40,42)(H,43,44)/t35-/m0/s1
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600 -8.43n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31210
PNG
(2-phenoxybenzoyltryptophan derivative, R1C4)
Show SMILES OC(=O)[C@H](Cc1cn(Cc2ccc(OCc3ccccc3)cc2)c2cc(Br)ccc12)NC(=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C38H31BrN2O5/c39-29-17-20-32-28(21-34(38(43)44)40-37(42)33-13-7-8-14-36(33)46-31-11-5-2-6-12-31)24-41(35(32)22-29)23-26-15-18-30(19-16-26)45-25-27-9-3-1-4-10-27/h1-20,22,24,34H,21,23,25H2,(H,40,42)(H,43,44)/t34-/m0/s1
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600 -8.43n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31213
PNG
(2-phenoxybenzoyltryptophan derivative, R2C3)
Show SMILES OC(=O)[C@H](Cc1cn(C(=O)OCc2ccccc2)c2cc(Cl)ccc12)NC(=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C32H25ClN2O6/c33-23-15-16-25-22(19-35(28(25)18-23)32(39)40-20-21-9-3-1-4-10-21)17-27(31(37)38)34-30(36)26-13-7-8-14-29(26)41-24-11-5-2-6-12-24/h1-16,18-19,27H,17,20H2,(H,34,36)(H,37,38)/t27-/m0/s1
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600 -8.43n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31220
PNG
(2-phenoxybenzoyltryptophan derivative, R4C2)
Show SMILES OC(=O)[C@H](Cc1cn(C(=O)CCC2CCCC2)c2ccc(cc12)C#N)NC(=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C33H31N3O5/c34-20-23-14-16-29-27(18-23)24(21-36(29)31(37)17-15-22-8-4-5-9-22)19-28(33(39)40)35-32(38)26-12-6-7-13-30(26)41-25-10-2-1-3-11-25/h1-3,6-7,10-14,16,18,21-22,28H,4-5,8-9,15,17,19H2,(H,35,38)(H,39,40)/t28-/m0/s1
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600 -8.43n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31221
PNG
(2-phenoxybenzoyltryptophan derivative, R4C3)
Show SMILES OC(=O)[C@H](Cc1cn(C(=O)OCc2ccccc2)c2ccc(cc12)C#N)NC(=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C33H25N3O6/c34-19-23-15-16-29-27(17-23)24(20-36(29)33(40)41-21-22-9-3-1-4-10-22)18-28(32(38)39)35-31(37)26-13-7-8-14-30(26)42-25-11-5-2-6-12-25/h1-17,20,28H,18,21H2,(H,35,37)(H,38,39)/t28-/m0/s1
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600 -8.43n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31217
PNG
(2-phenoxybenzoyltryptophan derivative, R3C3)
Show SMILES OC(=O)[C@H](Cc1cn(C(=O)OCc2ccccc2)c2cc(F)ccc12)NC(=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C32H25FN2O6/c33-23-15-16-25-22(19-35(28(25)18-23)32(39)40-20-21-9-3-1-4-10-21)17-27(31(37)38)34-30(36)26-13-7-8-14-29(26)41-24-11-5-2-6-12-24/h1-16,18-19,27H,17,20H2,(H,34,36)(H,37,38)/t27-/m0/s1
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800 -8.26n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31212
PNG
(2-phenoxybenzoyltryptophan derivative, R2C2)
Show SMILES OC(=O)[C@H](Cc1cn(C(=O)CCC2CCCC2)c2cc(Cl)ccc12)NC(=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C32H31ClN2O5/c33-23-15-16-25-22(20-35(28(25)19-23)30(36)17-14-21-8-4-5-9-21)18-27(32(38)39)34-31(37)26-12-6-7-13-29(26)40-24-10-2-1-3-11-24/h1-3,6-7,10-13,15-16,19-21,27H,4-5,8-9,14,17-18H2,(H,34,37)(H,38,39)/t27-/m0/s1
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800 -8.26n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31208
PNG
(2-phenoxybenzoyltryptophan derivative, R1C2)
Show SMILES OC(=O)[C@H](Cc1cn(C(=O)CCC2CCCC2)c2cc(Br)ccc12)NC(=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C32H31BrN2O5/c33-23-15-16-25-22(20-35(28(25)19-23)30(36)17-14-21-8-4-5-9-21)18-27(32(38)39)34-31(37)26-12-6-7-13-29(26)40-24-10-2-1-3-11-24/h1-3,6-7,10-13,15-16,19-21,27H,4-5,8-9,14,17-18H2,(H,34,37)(H,38,39)/t27-/m0/s1
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800 -8.26n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31222
PNG
(2-phenoxybenzoyltryptophan derivative, R4C4)
Show SMILES OC(=O)[C@H](Cc1cn(Cc2ccc(OCc3ccccc3)cc2)c2ccc(cc12)C#N)NC(=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C39H31N3O5/c40-23-29-17-20-36-34(21-29)30(25-42(36)24-27-15-18-31(19-16-27)46-26-28-9-3-1-4-10-28)22-35(39(44)45)41-38(43)33-13-7-8-14-37(33)47-32-11-5-2-6-12-32/h1-21,25,35H,22,24,26H2,(H,41,43)(H,44,45)/t35-/m0/s1
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1.00E+3 -8.12n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31214
PNG
(2-phenoxybenzoyltryptophan derivative, R2C4)
Show SMILES OC(=O)[C@H](Cc1cn(Cc2ccc(OCc3ccccc3)cc2)c2cc(Cl)ccc12)NC(=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C38H31ClN2O5/c39-29-17-20-32-28(21-34(38(43)44)40-37(42)33-13-7-8-14-36(33)46-31-11-5-2-6-12-31)24-41(35(32)22-29)23-26-15-18-30(19-16-26)45-25-27-9-3-1-4-10-27/h1-20,22,24,34H,21,23,25H2,(H,40,42)(H,43,44)/t34-/m0/s1
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1.00E+3 -8.12n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31218
PNG
(2-phenoxybenzoyltryptophan derivative, R3C4)
Show SMILES OC(=O)[C@H](Cc1cn(Cc2ccc(OCc3ccccc3)cc2)c2cc(F)ccc12)NC(=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C38H31FN2O5/c39-29-17-20-32-28(21-34(38(43)44)40-37(42)33-13-7-8-14-36(33)46-31-11-5-2-6-12-31)24-41(35(32)22-29)23-26-15-18-30(19-16-26)45-25-27-9-3-1-4-10-27/h1-20,22,24,34H,21,23,25H2,(H,40,42)(H,43,44)/t34-/m0/s1
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2.00E+3 -7.72n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31207
PNG
(2-phenoxybenzoyltryptophan derivative, R1C1)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2cc(Br)ccc12)NC(=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C24H19BrN2O4/c25-16-10-11-18-15(14-26-20(18)13-16)12-21(24(29)30)27-23(28)19-8-4-5-9-22(19)31-17-6-2-1-3-7-17/h1-11,13-14,21,26H,12H2,(H,27,28)(H,29,30)/t21-/m0/s1
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3.00E+3 -7.48n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31211
PNG
(2-phenoxybenzoyltryptophan derivative, R2C1)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C24H19ClN2O4/c25-16-10-11-18-15(14-26-20(18)13-16)12-21(24(29)30)27-23(28)19-8-4-5-9-22(19)31-17-6-2-1-3-7-17/h1-11,13-14,21,26H,12H2,(H,27,28)(H,29,30)/t21-/m0/s1
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6.00E+3 -7.07n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31223
PNG
(2-phenoxybenzoyltryptophan derivative, R5C1)
Show SMILES Cc1ccc2[nH]cc(C[C@H](NC(=O)c3ccccc3Oc3ccccc3)C(O)=O)c2c1
Show InChI InChI=1S/C25H22N2O4/c1-16-11-12-21-20(13-16)17(15-26-21)14-22(25(29)30)27-24(28)19-9-5-6-10-23(19)31-18-7-3-2-4-8-18/h2-13,15,22,26H,14H2,1H3,(H,27,28)(H,29,30)/t22-/m0/s1
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1.00E+4 -6.77n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31219
PNG
(2-phenoxybenzoyltryptophan derivative, R4C1)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccc(cc12)C#N)NC(=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C25H19N3O4/c26-14-16-10-11-21-20(12-16)17(15-27-21)13-22(25(30)31)28-24(29)19-8-4-5-9-23(19)32-18-6-2-1-3-7-18/h1-12,15,22,27H,13H2,(H,28,29)(H,30,31)/t22-/m0/s1
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1.00E+4 -6.77n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM31215
PNG
(2-phenoxybenzoyltryptophan derivative, R3C1)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2cc(F)ccc12)NC(=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C24H19FN2O4/c25-16-10-11-18-15(14-26-20(18)13-16)12-21(24(29)30)27-23(28)19-8-4-5-9-22(19)31-17-6-2-1-3-7-17/h1-11,13-14,21,26H,12H2,(H,27,28)(H,29,30)/t21-/m0/s1
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2.00E+4 -6.36n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair