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50 similar compounds to monomer 50382337

Compile data set for download or QSAR
Wt: 835.6
BDBM8737
Purchase
Wt: 911.6
BDBM18373
Wt: 955.8
BDBM21732
Wt: 955.8
BDBM21733
Wt: 955.8
BDBM21734
Wt: 907.7
BDBM21735
Wt: 991.9
BDBM21736
Wt: 1200.1
BDBM21727
Wt: 1031.9
BDBM27948
Purchase
Wt: 980.8
BDBM85108
Wt: 952.7
BDBM85111
Wt: 938.7
BDBM85112
Wt: 924.7
BDBM85113
Wt: 968.8
BDBM85114
Wt: 1033.9
BDBM50024430
Displayed 1 to 15 (of 50 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 8737,18373,21732,21733,21734,21735,21736,21727,27948,85108,85111,85112,85113,85114,50024430   
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
Serotonin N-acetyltransferase (AANAT)


(Homo sapiens (Human))
BDBM85108
PNG
(AANAT bisubstrate analog, 3)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCC(=O)CCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C35H51N8O17P3S/c1-35(2,30(47)33(48)38-12-10-26(45)37-13-15-64-14-11-22(44)7-5-6-21-16-39-24-9-4-3-8-23(21)24)18-57-63(54,55)60-62(52,53)56-17-25-29(59-61(49,50)51)28(46)34(58-25)43-20-42-27-31(36)40-19-41-32(27)43/h3-4,8-9,16,19-20,25,28-30,34,39,46-47H,5-7,10-15,17-18H2,1-2H3,(H,37,45)(H,38,48)(H,52,53)(H,54,55)(H2,36,40,41)(H2,49,50,51)/t25-,28+,29-,30+,34?/m1/s1
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PubMed
32 -10.4n/an/an/an/an/a6.830



Johns Hopkins University School of Medicine



Assay Description
AANAT activity was measured using a spectrophotometric assay in which the enzymatic product CoASH concentration were determined indirectly by monitor...


Bioorg Chem 31: 398-411 (2003)


Article DOI: 10.1016/S0045-2068(03)00081-6
BindingDB Entry DOI: 10.7270/Q2DB80CR
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase (AANAT)


(Homo sapiens (Human))
BDBM85112
PNG
(AANAT bisubstrate analog, 5)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C33H49N8O16P3S/c1-33(2,28(44)31(45)36-11-10-24(42)35-12-14-61-13-6-5-7-20-15-37-22-9-4-3-8-21(20)22)17-54-60(51,52)57-59(49,50)53-16-23-27(56-58(46,47)48)26(43)32(55-23)41-19-40-25-29(34)38-18-39-30(25)41/h3-4,8-9,15,18-19,23,26-28,32,37,43-44H,5-7,10-14,16-17H2,1-2H3,(H,35,42)(H,36,45)(H,49,50)(H,51,52)(H2,34,38,39)(H2,46,47,48)/t23-,26+,27-,28+,32?/m1/s1
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310 -9.02n/an/an/an/an/a6.830



Johns Hopkins University School of Medicine



Assay Description
AANAT activity was measured using a spectrophotometric assay in which the enzymatic product CoASH concentration were determined indirectly by monitor...


Bioorg Chem 31: 398-411 (2003)


Article DOI: 10.1016/S0045-2068(03)00081-6
BindingDB Entry DOI: 10.7270/Q2DB80CR
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase (AANAT)


(Homo sapiens (Human))
BDBM85111
PNG
(AANAT bisubstrate analog, 4)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCCCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C34H51N8O16P3S/c1-34(2,29(45)32(46)37-12-11-25(43)36-13-15-62-14-7-3-4-8-21-16-38-23-10-6-5-9-22(21)23)18-55-61(52,53)58-60(50,51)54-17-24-28(57-59(47,48)49)27(44)33(56-24)42-20-41-26-30(35)39-19-40-31(26)42/h5-6,9-10,16,19-20,24,27-29,33,38,44-45H,3-4,7-8,11-15,17-18H2,1-2H3,(H,36,43)(H,37,46)(H,50,51)(H,52,53)(H2,35,39,40)(H2,47,48,49)/t24-,27+,28-,29+,33?/m1/s1
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PubMed
360 -8.93n/an/an/an/an/a6.830



Johns Hopkins University School of Medicine



Assay Description
AANAT activity was measured using a spectrophotometric assay in which the enzymatic product CoASH concentration were determined indirectly by monitor...


Bioorg Chem 31: 398-411 (2003)


Article DOI: 10.1016/S0045-2068(03)00081-6
BindingDB Entry DOI: 10.7270/Q2DB80CR
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase (AANAT)


(Homo sapiens (Human))
BDBM85113
PNG
(AANAT bisubstrate analog, 6)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C32H47N8O16P3S/c1-32(2,27(43)30(44)35-10-9-23(41)34-11-13-60-12-5-6-19-14-36-21-8-4-3-7-20(19)21)16-53-59(50,51)56-58(48,49)52-15-22-26(55-57(45,46)47)25(42)31(54-22)40-18-39-24-28(33)37-17-38-29(24)40/h3-4,7-8,14,17-18,22,25-27,31,36,42-43H,5-6,9-13,15-16H2,1-2H3,(H,34,41)(H,35,44)(H,48,49)(H,50,51)(H2,33,37,38)(H2,45,46,47)/t22-,25+,26-,27+,31?/m1/s1
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840 -8.42n/an/an/an/an/a6.830



Johns Hopkins University School of Medicine



Assay Description
AANAT activity was measured using a spectrophotometric assay in which the enzymatic product CoASH concentration were determined indirectly by monitor...


Bioorg Chem 31: 398-411 (2003)


Article DOI: 10.1016/S0045-2068(03)00081-6
BindingDB Entry DOI: 10.7270/Q2DB80CR
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 -7.47n/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...


J Med Chem 50: 2700-7 (2007)


Article DOI: 10.1021/jm0702377
BindingDB Entry DOI: 10.7270/Q2X065BT
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase (AANAT)


(Homo sapiens (Human))
BDBM85114
PNG
(AANAT bisubstrate analog, 7)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCC[NH2+]CCc1c[nH]c2ccccc12
Show InChI InChI=1S/C34H52N9O16P3S/c1-34(2,29(46)32(47)38-12-9-25(44)37-13-15-63-14-5-10-36-11-8-21-16-39-23-7-4-3-6-22(21)23)18-56-62(53,54)59-61(51,52)55-17-24-28(58-60(48,49)50)27(45)33(57-24)43-20-42-26-30(35)40-19-41-31(26)43/h3-4,6-7,16,19-20,24,27-29,33,36,39,45-46H,5,8-15,17-18H2,1-2H3,(H,37,44)(H,38,47)(H,51,52)(H,53,54)(H2,35,40,41)(H2,48,49,50)/p+1/t24-,27+,28-,29+,33?/m1/s1
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5.84E+3 -7.25n/an/an/an/an/a6.830



Johns Hopkins University School of Medicine



Assay Description
AANAT activity was measured using a spectrophotometric assay in which the enzymatic product CoASH concentration were determined indirectly by monitor...


Bioorg Chem 31: 398-411 (2003)


Article DOI: 10.1016/S0045-2068(03)00081-6
BindingDB Entry DOI: 10.7270/Q2DB80CR
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 -6.69n/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...


J Med Chem 50: 2700-7 (2007)


Article DOI: 10.1021/jm0702377
BindingDB Entry DOI: 10.7270/Q2X065BT
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 -6.16n/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...


J Med Chem 50: 2700-7 (2007)


Article DOI: 10.1021/jm0702377
BindingDB Entry DOI: 10.7270/Q2X065BT
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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PubMed
5.60E+4 -6.03n/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...


J Med Chem 50: 2700-7 (2007)


Article DOI: 10.1021/jm0702377
BindingDB Entry DOI: 10.7270/Q2X065BT
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 -5.48n/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...


J Med Chem 50: 2700-7 (2007)


Article DOI: 10.1021/jm0702377
BindingDB Entry DOI: 10.7270/Q2X065BT
More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 1A


(Rattus norvegicus)
BDBM50024430
PNG
((R) (R) -2-Tetradecyl-oxirane-2-carboxylic acid-Co...)
Show SMILES CCCCCCCCCCCCCC[C@@]1(CO1)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/C38H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-38(23-58-38)36(50)67-20-19-40-27(46)16-18-41-34(49)31(48)37(2,3)22-60-66(56,57)63-65(54,55)59-21-26-30(62-64(51,52)53)29(47)35(61-26)45-25-44-28-32(39)42-24-43-33(28)45/h24-26,29-31,35,47-48H,4-23H2,1-3H3,(H,40,46)(H,41,49)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t26-,29-,30-,31?,35-,38-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of carnitine palmitoyl transferase (CPT), assessed with isolated rat liver mitochondria


J Med Chem 30: 1094-7 (1987)


Article DOI: 10.1021/jm00389a020
BindingDB Entry DOI: 10.7270/Q20P0Z1J
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 8737,18373,21732,21733,21734,21735,21736,21727,27948,85108,85111,85112,85113,85114,50024430
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)

(Homo sapiens (Human))
BDBM18373
JPEG
(3-Hydroxy-3-methylglutaryl-CoA | HMG-CoA)
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PC cid
PC sid
PDB
-6.692.40-9.094.847.2030



Pfizer Inc.





J Med Chem 51: 3804-13 (2008)