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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'alpha-Methylacyl-CoA Racemase' AND taxid = 10116   
Target
(Institution)
LigandTarget
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
alpha-Methylacyl-CoA Racemase


(Rattus norvegicus (rat))
BDBM21726
PNG
(2-Trifluoromethyltetradecanoyl-CoA, 3)
Show SMILES CCCCCCCCCCCCC(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(F)(F)F
Show InChI InChI=1S/C36H61F3N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-23(36(37,38)39)34(51)67-18-17-41-25(47)15-16-42-32(50)29(49)35(2,3)20-60-66(57,58)63-65(55,56)59-19-24-28(62-64(52,53)54)27(48)33(61-24)46-22-45-26-30(40)43-21-44-31(26)46/h21-24,27-29,33,48-49H,4-20H2,1-3H3,(H,41,47)(H,42,50)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t23?,24-,27-,28-,29?,33-/m1/s1
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PubMed
900 -35.9n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...


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Ligand-Target Pair
alpha-Methylacyl-CoA Racemase


(Rattus norvegicus (rat))
BDBM21729
PNG
(((2R,3S)-3-Fluoro-2-methylhexadecanoyl-CoA, 5)
Show SMILES CCCCCCCCCCCCC[C@H](F)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C38H67FN7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(39)25(2)37(51)67-20-19-41-28(47)17-18-42-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-31(62-64(52,53)54)30(48)36(61-27)46-24-45-29-33(40)43-23-44-34(29)46/h23-27,30-32,36,48-49H,5-22H2,1-4H3,(H,41,47)(H,42,50)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t25-,26+,27-,30-,31-,32?,36-/m1/s1
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1.30E+3 -34.9n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...


Citation and Details
More data for this
Ligand-Target Pair
alpha-Methylacyl-CoA Racemase


(Rattus norvegicus (rat))
BDBM21730
PNG
((2S,3R)-3-fluoro-2-methylhexadecanoyl-CoA, 6)
Show SMILES CCCCCCCCCCCCC[C@@H](F)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C38H67FN7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(39)25(2)37(51)67-20-19-41-28(47)17-18-42-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-31(62-64(52,53)54)30(48)36(61-27)46-24-45-29-33(40)43-23-44-34(29)46/h23-27,30-32,36,48-49H,5-22H2,1-4H3,(H,41,47)(H,42,50)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t25-,26+,27+,30+,31+,32?,36+/m0/s1
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2.30E+3 -33.5n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...


Citation and Details
More data for this
Ligand-Target Pair
alpha-Methylacyl-CoA Racemase


(Rattus norvegicus (rat))
BDBM21731
PNG
(THC-CoA Analogue, 7)
Show SMILES C[C@@H](CC[C@H](F)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C48H79FN7O20P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(57)17-26(47)18-32(36)58)7-10-31(49)25(2)45(64)80-16-15-51-35(60)12-14-52-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)56-23-55-37-41(50)53-22-54-42(37)56/h22-34,36,38-40,44,57-59,61-62H,7-21H2,1-6H3,(H,51,60)(H,52,63)(H,68,69)(H,70,71)(H2,50,53,54)(H2,65,66,67)/t24-,25+,26-,27+,28+,29-,30-,31-,32+,33+,34-,36-,38+,39+,40?,44+,47-,48+/m0/s1
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3.80E+3 -32.2n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...


Citation and Details
More data for this
Ligand-Target Pair
alpha-Methylacyl-CoA Racemase


(Rattus norvegicus (rat))
BDBM21732
PNG
((R)-ibuprofenoyl-CoA, 20)
Show SMILES CCC(C)c1ccc(cc1)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C34H52N7O17P3S/c1-6-19(2)21-7-9-22(10-8-21)20(3)33(46)62-14-13-36-24(42)11-12-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h7-10,17-20,23,26-28,32,43-44H,6,11-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t19?,20-,23-,26-,27-,28?,32-/m1/s1
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5.40E+3 -31.3n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...


Citation and Details
More data for this
Ligand-Target Pair
alpha-Methylacyl-CoA Racemase


(Rattus norvegicus (rat))
BDBM21733
PNG
((S)-ibuprofenoyl-CoA, 20)
Show SMILES CCC(C)c1ccc(cc1)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C34H52N7O17P3S/c1-6-19(2)21-7-9-22(10-8-21)20(3)33(46)62-14-13-36-24(42)11-12-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h7-10,17-20,23,26-28,32,43-44H,6,11-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t19?,20-,23+,26+,27+,28?,32+/m0/s1
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1.92E+4 -28.0n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...


Citation and Details
More data for this
Ligand-Target Pair
alpha-Methylacyl-CoA Racemase


(Rattus norvegicus (rat))
BDBM21728
PNG
(2-Difluoromethylpentadecanoyl-CoA, 4)
Show SMILES CCCCCCCCCCCCCC(C(F)F)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C37H64F2N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-24(31(38)39)36(51)67-19-18-41-26(47)16-17-42-34(50)30(49)37(2,3)21-60-66(57,58)63-65(55,56)59-20-25-29(62-64(52,53)54)28(48)35(61-25)46-23-45-27-32(40)43-22-44-33(27)46/h22-25,28-31,35,48-49H,4-21H2,1-3H3,(H,41,47)(H,42,50)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t24?,25-,28-,29-,30?,35-/m1/s1
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2.00E+4 -27.9n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...


Citation and Details
More data for this
Ligand-Target Pair
alpha-Methylacyl-CoA Racemase


(Rattus norvegicus (rat))
BDBM21735
PNG
(2-methyloctanoyl CoA, 21 | {[(2R,3S,4R,5R)-5-(6-am...)
Show SMILES CCCCCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C30H52N7O17P3S/c1-5-6-7-8-9-18(2)29(42)58-13-12-32-20(38)10-11-33-27(41)24(40)30(3,4)15-51-57(48,49)54-56(46,47)50-14-19-23(53-55(43,44)45)22(39)28(52-19)37-17-36-21-25(31)34-16-35-26(21)37/h16-19,22-24,28,39-40H,5-15H2,1-4H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t18?,19-,22-,23-,24?,28-/m1/s1
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4.50E+4 -25.8n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...


Citation and Details
More data for this
Ligand-Target Pair
alpha-Methylacyl-CoA Racemase


(Rattus norvegicus (rat))
BDBM21734
PNG
((Rac)-ibuprofenoyl-CoA, 20 | racemic mixture)
Show SMILES CCC(C)c1ccc(cc1)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C34H52N7O17P3S/c1-6-19(2)21-7-9-22(10-8-21)20(3)33(46)62-14-13-36-24(42)11-12-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h7-10,17-20,23,26-28,32,43-44H,6,11-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t19?,20?,23-,26-,27-,28?,32-/m1/s1
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5.60E+4 -25.2n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...


Citation and Details
More data for this
Ligand-Target Pair
alpha-Methylacyl-CoA Racemase


(Rattus norvegicus (rat))
BDBM21736
PNG
(2-methylmyristoyl CoA, 22)
Show SMILES CCCCCCCCCCCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24?,25-,28-,29-,30?,34-/m1/s1
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1.37E+5 -22.9n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...


Citation and Details
More data for this
Ligand-Target Pair