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PubMed code 27658802

Compile data set for download or QSAR
Found 19 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
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
BDBM197287
PNG
(SAMPL4, OA)
Show SMILES OC(=O)CC[C@H]1c2cc3[C@@H](CCC(O)=O)c4cc5[C@@H](CCC(O)=O)c6cc7[C@@H](CCC(O)=O)c8cc1c1O[C@@H]9Oc2cc3O[C@@H]2Oc4cc5O[C@@H]3Oc6cc7O[C@H](Oc8c1)c1cc4Oc5cc(Oc6cc(Oc7cc(Oc8cc(Oc%10cc(Oc%11cc(Oc%12cc(Oc(c4)c1)cc(c%12)C(O)=O)cc3c%11)cc(c%10)C(O)=O)cc2c8)cc(c7)C(O)=O)cc9c6)cc(c5)C(O)=O
Show InChI InChI=1S/C96H64O32/c97-85(98)5-1-65-69-33-71-66(2-6-86(99)100)73-35-75-68(4-8-88(103)104)76-36-74-67(3-7-87(101)102)72-34-70(65)78-38-80(72)124-95-47-20-60-31-62(22-47)118-54-14-44(92(111)112)16-56(28-54)120-64-24-48-23-63(32-64)119-55-15-43(91(109)110)13-53(27-55)117-61-21-46-19-59(30-61)115-51-11-41(89(105)106)9-49(25-51)113-57-17-45(18-58(29-57)114-50-10-42(90(107)108)12-52(26-50)116-60)93(122-78)121-77(69)37-79(71)123-94(46)125-81(73)39-83(75)127-96(48)128-84(76)40-82(74)126-95/h9-40,65-68,93-96H,1-8H2,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/t65-,66+,67-,68+,93-,94+,95-,96+
BDBM197311
PNG
(SAMPL5, OA-G1)
Show SMILES [O-]C(=O)CCCC#N
Show InChI InChI=1S/C5H7NO2/c6-4-2-1-3-5(7)8/h1-3H2,(H,7,8)/p-1
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n/an/an/a 2.00E+5n/an/an/a11.54.85
Assay Description
The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp...

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
BDBM197310
PNG
(SAMPL5, CBClip)
Show SMILES C[C@@]12N3Cc4cc5c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c5cc4CN1C(=O)N1CN4C(=O)N5Cc6cc7c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c7cc6CN6C(=O)N(CN(C3=O)[C@]21C)[C@@]4(C)[C@]56C
Show InChI InChI=1S/C50H60N8O20S4/c1-47-49(3)55-29-57-45(61)53-27-33-23-37-38(42(78-16-8-20-82(72,73)74)12-11-41(37)77-15-7-19-81(69,70)71)24-34(33)28-54-46(62)58(50(57,4)48(53,54)2)30-56(49)44(60)52(47)26-32-22-36-35(21-31(32)25-51(47)43(55)59)39(75-13-5-17-79(63,64)65)9-10-40(36)76-14-6-18-80(66,67)68/h9-12,21-24H,5-8,13-20,25-30H2,1-4H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/p-4/t47-,48+,49+,50-
BDBM197320
PNG
(SAMPL5, CBC-G7)
Show SMILES [O-]C(=O)CCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCC([O-])=O)c3=O
Show InChI InChI=1S/C20H14N2O8/c23-13(24)5-7-21-17(27)9-1-2-10-16-12(4-3-11(15(9)16)19(21)29)20(30)22(18(10)28)8-6-14(25)26/h1-4H,5-8H2,(H,23,24)(H,25,26)/p-2
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n/an/an/a 1.61E+5n/an/an/a7.424.85
Assay Description
The experimental studies were carried out in 20 mM sodium phosphate buffer at pH7.4, at a temperature of 298 K.

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
BDBM197309
PNG
(SAMPL5, OAMe | SAMPL5, TEMOA)
Show SMILES Cc1c2O[C@H]3Oc4c(C)c5O[C@H]6Oc7c(C)c8O[C@H]9Oc%10c(C)c%11O[C@@H](Oc1c1cc2[C@H](CCC(O)=O)c4cc5[C@H](CCC(O)=O)c7cc8[C@H](CCC(O)=O)c%10cc%11[C@@H]1CCC(O)=O)c1cc2Oc4cc(Oc5cc(Oc7cc(Oc8cc(Oc%10cc(Oc%11cc(Oc%12cc(Oc(c2)c1)cc(c%12)C(O)=O)cc3c%11)cc(c%10)C(O)=O)cc6c8)cc(c7)C(O)=O)cc9c5)cc(c4)C(O)=O
Show InChI InChI=1S/C100H72O32/c1-41-85-73-37-74-70(6-10-82(103)104)76-39-78-72(8-12-84(107)108)80-40-79-71(7-11-83(105)106)77-38-75(69(73)5-9-81(101)102)87-42(2)89(77)129-99-51-25-65-35-67(27-51)123-59-19-48(96(115)116)20-60(32-59)124-68-28-52-26-66(36-68)122-58-18-47(95(113)114)16-56(31-58)120-64-24-50(98(126-86(41)74)128-88(76)43(3)90(78)130-100(52)132-92(80)44(4)91(79)131-99)22-62(34-64)118-54-14-45(93(109)110)13-53(29-54)117-61-21-49(97(125-85)127-87)23-63(33-61)119-55-15-46(94(111)112)17-57(30-55)121-65/h13-40,69-72,97-100H,5-12H2,1-4H3,(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t69-,70+,71-,72+,97-,98+,99-,100+
BDBM50055166
PNG
(CHEMBL136229 | CHEMBL150054 | Hexyl-trimethyl-ammo...)
Show SMILES CCCCCC[N+](C)(C)C
Show InChI InChI=1S/C9H22N/c1-5-6-7-8-9-10(2,3)4/h5-9H2,1-4H3/q+1
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Article
PubMed
n/an/an/a 4.33E+4n/an/an/a11.54.85
Assay Description
The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp...

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
BDBM197309
PNG
(SAMPL5, OAMe | SAMPL5, TEMOA)
Show SMILES Cc1c2O[C@H]3Oc4c(C)c5O[C@H]6Oc7c(C)c8O[C@H]9Oc%10c(C)c%11O[C@@H](Oc1c1cc2[C@H](CCC(O)=O)c4cc5[C@H](CCC(O)=O)c7cc8[C@H](CCC(O)=O)c%10cc%11[C@@H]1CCC(O)=O)c1cc2Oc4cc(Oc5cc(Oc7cc(Oc8cc(Oc%10cc(Oc%11cc(Oc%12cc(Oc(c2)c1)cc(c%12)C(O)=O)cc3c%11)cc(c%10)C(O)=O)cc6c8)cc(c7)C(O)=O)cc9c5)cc(c4)C(O)=O
Show InChI InChI=1S/C100H72O32/c1-41-85-73-37-74-70(6-10-82(103)104)76-39-78-72(8-12-84(107)108)80-40-79-71(7-11-83(105)106)77-38-75(69(73)5-9-81(101)102)87-42(2)89(77)129-99-51-25-65-35-67(27-51)123-59-19-48(96(115)116)20-60(32-59)124-68-28-52-26-66(36-68)122-58-18-47(95(113)114)16-56(31-58)120-64-24-50(98(126-86(41)74)128-88(76)43(3)90(78)130-100(52)132-92(80)44(4)91(79)131-99)22-62(34-64)118-54-14-45(93(109)110)13-53(29-54)117-61-21-49(97(125-85)127-87)23-63(33-61)119-55-15-46(94(111)112)17-57(30-55)121-65/h13-40,69-72,97-100H,5-12H2,1-4H3,(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t69-,70+,71-,72+,97-,98+,99-,100+
BDBM197312
PNG
(SAMPL5, OA-G4)
Show SMILES [O-]C(=O)C12CC3CC(C1)[C@H](Br)C(C3)C2
Show InChI InChI=1S/C11H15BrO2/c12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h6-9H,1-5H2,(H,13,14)/p-1/t6?,7?,8?,9-,11?
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Article
PubMed
n/an/an/a 1.79E+7n/an/an/a11.54.85
Assay Description
The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp...

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
BDBM197287
PNG
(SAMPL4, OA)
Show SMILES OC(=O)CC[C@H]1c2cc3[C@@H](CCC(O)=O)c4cc5[C@@H](CCC(O)=O)c6cc7[C@@H](CCC(O)=O)c8cc1c1O[C@@H]9Oc2cc3O[C@@H]2Oc4cc5O[C@@H]3Oc6cc7O[C@H](Oc8c1)c1cc4Oc5cc(Oc6cc(Oc7cc(Oc8cc(Oc%10cc(Oc%11cc(Oc%12cc(Oc(c4)c1)cc(c%12)C(O)=O)cc3c%11)cc(c%10)C(O)=O)cc2c8)cc(c7)C(O)=O)cc9c6)cc(c5)C(O)=O
Show InChI InChI=1S/C96H64O32/c97-85(98)5-1-65-69-33-71-66(2-6-86(99)100)73-35-75-68(4-8-88(103)104)76-36-74-67(3-7-87(101)102)72-34-70(65)78-38-80(72)124-95-47-20-60-31-62(22-47)118-54-14-44(92(111)112)16-56(28-54)120-64-24-48-23-63(32-64)119-55-15-43(91(109)110)13-53(27-55)117-61-21-46-19-59(30-61)115-51-11-41(89(105)106)9-49(25-51)113-57-17-45(18-58(29-57)114-50-10-42(90(107)108)12-52(26-50)116-60)93(122-78)121-77(69)37-79(71)123-94(46)125-81(73)39-83(75)127-96(48)128-84(76)40-82(74)126-95/h9-40,65-68,93-96H,1-8H2,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/t65-,66+,67-,68+,93-,94+,95-,96+
BDBM50340078
PNG
(CHEMBL1762660 | SAMPL5, OA-G2 | sodium 4-cyanobenz...)
Show SMILES [O-]C(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)/p-1
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PubMed
n/an/an/a 7.63E+5n/an/an/a11.54.85
Assay Description
The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp...

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
BDBM197310
PNG
(SAMPL5, CBClip)
Show SMILES C[C@@]12N3Cc4cc5c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c5cc4CN1C(=O)N1CN4C(=O)N5Cc6cc7c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c7cc6CN6C(=O)N(CN(C3=O)[C@]21C)[C@@]4(C)[C@]56C
Show InChI InChI=1S/C50H60N8O20S4/c1-47-49(3)55-29-57-45(61)53-27-33-23-37-38(42(78-16-8-20-82(72,73)74)12-11-41(37)77-15-7-19-81(69,70)71)24-34(33)28-54-46(62)58(50(57,4)48(53,54)2)30-56(49)44(60)52(47)26-32-22-36-35(21-31(32)25-51(47)43(55)59)39(75-13-5-17-79(63,64)65)9-10-40(36)76-14-6-18-80(66,67)68/h9-12,21-24H,5-8,13-20,25-30H2,1-4H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/p-4/t47-,48+,49+,50-
BDBM197315
PNG
(SAMPL5, CBC-G2)
Show SMILES [NH3+]CCCC[NH3+]
Show InChI InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2
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n/an/an/a 1.43E+7n/an/an/a7.424.85
Assay Description
The experimental studies were carried out in 20 mM sodium phosphate buffer at pH7.4, at a temperature of 298 K.

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
BDBM197310
PNG
(SAMPL5, CBClip)
Show SMILES C[C@@]12N3Cc4cc5c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c5cc4CN1C(=O)N1CN4C(=O)N5Cc6cc7c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c7cc6CN6C(=O)N(CN(C3=O)[C@]21C)[C@@]4(C)[C@]56C
Show InChI InChI=1S/C50H60N8O20S4/c1-47-49(3)55-29-57-45(61)53-27-33-23-37-38(42(78-16-8-20-82(72,73)74)12-11-41(37)77-15-7-19-81(69,70)71)24-34(33)28-54-46(62)58(50(57,4)48(53,54)2)30-56(49)44(60)52(47)26-32-22-36-35(21-31(32)25-51(47)43(55)59)39(75-13-5-17-79(63,64)65)9-10-40(36)76-14-6-18-80(66,67)68/h9-12,21-24H,5-8,13-20,25-30H2,1-4H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/p-4/t47-,48+,49+,50-
BDBM197317
PNG
(SAMPL5, CBC-G4)
Show SMILES Nc1ccc2cc3ccc(N)cc3[nH+]c2c1
Show InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2/p+1
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n/an/an/a 5.00E+3n/an/an/a7.424.85
Assay Description
The experimental studies were carried out in 20 mM sodium phosphate buffer at pH7.4, at a temperature of 298 K.

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
BDBM197310
PNG
(SAMPL5, CBClip)
Show SMILES C[C@@]12N3Cc4cc5c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c5cc4CN1C(=O)N1CN4C(=O)N5Cc6cc7c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c7cc6CN6C(=O)N(CN(C3=O)[C@]21C)[C@@]4(C)[C@]56C
Show InChI InChI=1S/C50H60N8O20S4/c1-47-49(3)55-29-57-45(61)53-27-33-23-37-38(42(78-16-8-20-82(72,73)74)12-11-41(37)77-15-7-19-81(69,70)71)24-34(33)28-54-46(62)58(50(57,4)48(53,54)2)30-56(49)44(60)52(47)26-32-22-36-35(21-31(32)25-51(47)43(55)59)39(75-13-5-17-79(63,64)65)9-10-40(36)76-14-6-18-80(66,67)68/h9-12,21-24H,5-8,13-20,25-30H2,1-4H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/p-4/t47-,48+,49+,50-
BDBM197321
PNG
(SAMPL5, CBC-G8)
Show SMILES CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccccc1
Show InChI InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1
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n/an/an/a 3.03E+4n/an/an/a7.424.85
Assay Description
The experimental studies were carried out in 20 mM sodium phosphate buffer at pH7.4, at a temperature of 298 K.

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
BDBM197310
PNG
(SAMPL5, CBClip)
Show SMILES C[C@@]12N3Cc4cc5c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c5cc4CN1C(=O)N1CN4C(=O)N5Cc6cc7c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c7cc6CN6C(=O)N(CN(C3=O)[C@]21C)[C@@]4(C)[C@]56C
Show InChI InChI=1S/C50H60N8O20S4/c1-47-49(3)55-29-57-45(61)53-27-33-23-37-38(42(78-16-8-20-82(72,73)74)12-11-41(37)77-15-7-19-81(69,70)71)24-34(33)28-54-46(62)58(50(57,4)48(53,54)2)30-56(49)44(60)52(47)26-32-22-36-35(21-31(32)25-51(47)43(55)59)39(75-13-5-17-79(63,64)65)9-10-40(36)76-14-6-18-80(66,67)68/h9-12,21-24H,5-8,13-20,25-30H2,1-4H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/p-4/t47-,48+,49+,50-
BDBM197322
PNG
(SAMPL5, CBC-G9)
Show SMILES Cc1cc2nc3ccc(cc3[nH]c2cc1N)=[N+](C)C
Show InChI InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,1-3H3,(H2,16,18)/p+1
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n/an/an/a 3.85E+3n/an/an/a7.424.85
Assay Description
The experimental studies were carried out in 20 mM sodium phosphate buffer at pH7.4, at a temperature of 298 K.

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
BDBM197309
PNG
(SAMPL5, OAMe | SAMPL5, TEMOA)
Show SMILES Cc1c2O[C@H]3Oc4c(C)c5O[C@H]6Oc7c(C)c8O[C@H]9Oc%10c(C)c%11O[C@@H](Oc1c1cc2[C@H](CCC(O)=O)c4cc5[C@H](CCC(O)=O)c7cc8[C@H](CCC(O)=O)c%10cc%11[C@@H]1CCC(O)=O)c1cc2Oc4cc(Oc5cc(Oc7cc(Oc8cc(Oc%10cc(Oc%11cc(Oc%12cc(Oc(c2)c1)cc(c%12)C(O)=O)cc3c%11)cc(c%10)C(O)=O)cc6c8)cc(c7)C(O)=O)cc9c5)cc(c4)C(O)=O
Show InChI InChI=1S/C100H72O32/c1-41-85-73-37-74-70(6-10-82(103)104)76-39-78-72(8-12-84(107)108)80-40-79-71(7-11-83(105)106)77-38-75(69(73)5-9-81(101)102)87-42(2)89(77)129-99-51-25-65-35-67(27-51)123-59-19-48(96(115)116)20-60(32-59)124-68-28-52-26-66(36-68)122-58-18-47(95(113)114)16-56(31-58)120-64-24-50(98(126-86(41)74)128-88(76)43(3)90(78)130-100(52)132-92(80)44(4)91(79)131-99)22-62(34-64)118-54-14-45(93(109)110)13-53(29-54)117-61-21-49(97(125-85)127-87)23-63(33-61)119-55-15-46(94(111)112)17-57(30-55)121-65/h13-40,69-72,97-100H,5-12H2,1-4H3,(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t69-,70+,71-,72+,97-,98+,99-,100+
BDBM197313
PNG
(SAMPL5, OA-G5)
Show SMILES C[N+](C)(C)CCc1ccccc1
Show InChI InChI=1S/C11H18N/c1-12(2,3)10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1
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n/an/an/a 1.37E+6n/an/an/a11.54.85
Assay Description
The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp...

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
BDBM197310
PNG
(SAMPL5, CBClip)
Show SMILES C[C@@]12N3Cc4cc5c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c5cc4CN1C(=O)N1CN4C(=O)N5Cc6cc7c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c7cc6CN6C(=O)N(CN(C3=O)[C@]21C)[C@@]4(C)[C@]56C
Show InChI InChI=1S/C50H60N8O20S4/c1-47-49(3)55-29-57-45(61)53-27-33-23-37-38(42(78-16-8-20-82(72,73)74)12-11-41(37)77-15-7-19-81(69,70)71)24-34(33)28-54-46(62)58(50(57,4)48(53,54)2)30-56(49)44(60)52(47)26-32-22-36-35(21-31(32)25-51(47)43(55)59)39(75-13-5-17-79(63,64)65)9-10-40(36)76-14-6-18-80(66,67)68/h9-12,21-24H,5-8,13-20,25-30H2,1-4H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/p-4/t47-,48+,49+,50-
BDBM197318
PNG
(SAMPL5, CBC-G5)
Show SMILES CN(C)c1ccc2cc3ccc(cc3[nH+]c2c1)N(C)C
Show InChI InChI=1S/C17H19N3/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14/h5-11H,1-4H3/p+1
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n/an/an/a 556n/an/an/a7.424.85
Assay Description
The experimental studies were carried out in 20 mM sodium phosphate buffer at pH7.4, at a temperature of 298 K.

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
BDBM197310
PNG
(SAMPL5, CBClip)
Show SMILES C[C@@]12N3Cc4cc5c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c5cc4CN1C(=O)N1CN4C(=O)N5Cc6cc7c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c7cc6CN6C(=O)N(CN(C3=O)[C@]21C)[C@@]4(C)[C@]56C
Show InChI InChI=1S/C50H60N8O20S4/c1-47-49(3)55-29-57-45(61)53-27-33-23-37-38(42(78-16-8-20-82(72,73)74)12-11-41(37)77-15-7-19-81(69,70)71)24-34(33)28-54-46(62)58(50(57,4)48(53,54)2)30-56(49)44(60)52(47)26-32-22-36-35(21-31(32)25-51(47)43(55)59)39(75-13-5-17-79(63,64)65)9-10-40(36)76-14-6-18-80(66,67)68/h9-12,21-24H,5-8,13-20,25-30H2,1-4H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/p-4/t47-,48+,49+,50-
BDBM197288
PNG
(SAMPL4, C1 | SAMPL5, CBC-G1)
Show SMILES [NH3+]Cc1ccc(C[NH3+])cc1
Show InChI InChI=1S/C8H12N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6,9-10H2/p+2
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n/an/an/a 5.26E+4n/an/an/a7.424.85
Assay Description
The experimental studies were carried out in 20 mM sodium phosphate buffer at pH7.4, at a temperature of 298 K.

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
BDBM197310
PNG
(SAMPL5, CBClip)
Show SMILES C[C@@]12N3Cc4cc5c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c5cc4CN1C(=O)N1CN4C(=O)N5Cc6cc7c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c7cc6CN6C(=O)N(CN(C3=O)[C@]21C)[C@@]4(C)[C@]56C
Show InChI InChI=1S/C50H60N8O20S4/c1-47-49(3)55-29-57-45(61)53-27-33-23-37-38(42(78-16-8-20-82(72,73)74)12-11-41(37)77-15-7-19-81(69,70)71)24-34(33)28-54-46(62)58(50(57,4)48(53,54)2)30-56(49)44(60)52(47)26-32-22-36-35(21-31(32)25-51(47)43(55)59)39(75-13-5-17-79(63,64)65)9-10-40(36)76-14-6-18-80(66,67)68/h9-12,21-24H,5-8,13-20,25-30H2,1-4H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/p-4/t47-,48+,49+,50-
BDBM197316
PNG
(SAMPL5, CBC-G3)
Show SMILES [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]
Show InChI InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4
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n/an/an/a 1.14E+6n/an/an/a7.424.85
Assay Description
The experimental studies were carried out in 20 mM sodium phosphate buffer at pH7.4, at a temperature of 298 K.

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
BDBM197310
PNG
(SAMPL5, CBClip)
Show SMILES C[C@@]12N3Cc4cc5c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c5cc4CN1C(=O)N1CN4C(=O)N5Cc6cc7c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c7cc6CN6C(=O)N(CN(C3=O)[C@]21C)[C@@]4(C)[C@]56C
Show InChI InChI=1S/C50H60N8O20S4/c1-47-49(3)55-29-57-45(61)53-27-33-23-37-38(42(78-16-8-20-82(72,73)74)12-11-41(37)77-15-7-19-81(69,70)71)24-34(33)28-54-46(62)58(50(57,4)48(53,54)2)30-56(49)44(60)52(47)26-32-22-36-35(21-31(32)25-51(47)43(55)59)39(75-13-5-17-79(63,64)65)9-10-40(36)76-14-6-18-80(66,67)68/h9-12,21-24H,5-8,13-20,25-30H2,1-4H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/p-4/t47-,48+,49+,50-
BDBM197319
PNG
(SAMPL5, CBC-G6)
Show SMILES C[NH+](C)CCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CC[NH+](C)C)c3=O
Show InChI InChI=1S/C22H24N4O4/c1-23(2)9-11-25-19(27)13-5-7-15-18-16(8-6-14(17(13)18)20(25)28)22(30)26(21(15)29)12-10-24(3)4/h5-8H,9-12H2,1-4H3/p+2
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n/an/an/a 455n/an/an/a7.424.85
Assay Description
The experimental studies were carried out in 20 mM sodium phosphate buffer at pH7.4, at a temperature of 298 K.

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
BDBM197309
PNG
(SAMPL5, OAMe | SAMPL5, TEMOA)
Show SMILES Cc1c2O[C@H]3Oc4c(C)c5O[C@H]6Oc7c(C)c8O[C@H]9Oc%10c(C)c%11O[C@@H](Oc1c1cc2[C@H](CCC(O)=O)c4cc5[C@H](CCC(O)=O)c7cc8[C@H](CCC(O)=O)c%10cc%11[C@@H]1CCC(O)=O)c1cc2Oc4cc(Oc5cc(Oc7cc(Oc8cc(Oc%10cc(Oc%11cc(Oc%12cc(Oc(c2)c1)cc(c%12)C(O)=O)cc3c%11)cc(c%10)C(O)=O)cc6c8)cc(c7)C(O)=O)cc9c5)cc(c4)C(O)=O
Show InChI InChI=1S/C100H72O32/c1-41-85-73-37-74-70(6-10-82(103)104)76-39-78-72(8-12-84(107)108)80-40-79-71(7-11-83(105)106)77-38-75(69(73)5-9-81(101)102)87-42(2)89(77)129-99-51-25-65-35-67(27-51)123-59-19-48(96(115)116)20-60(32-59)124-68-28-52-26-66(36-68)122-58-18-47(95(113)114)16-56(31-58)120-64-24-50(98(126-86(41)74)128-88(76)43(3)90(78)130-100(52)132-92(80)44(4)91(79)131-99)22-62(34-64)118-54-14-45(93(109)110)13-53(29-54)117-61-21-49(97(125-85)127-87)23-63(33-61)119-55-15-46(94(111)112)17-57(30-55)121-65/h13-40,69-72,97-100H,5-12H2,1-4H3,(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t69-,70+,71-,72+,97-,98+,99-,100+
BDBM50340078
PNG
(CHEMBL1762660 | SAMPL5, OA-G2 | sodium 4-cyanobenz...)
Show SMILES [O-]C(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)/p-1
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n/an/an/a 2.02E+5n/an/an/a11.54.85
Assay Description
The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp...

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
BDBM197310
PNG
(SAMPL5, CBClip)
Show SMILES C[C@@]12N3Cc4cc5c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c5cc4CN1C(=O)N1CN4C(=O)N5Cc6cc7c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c7cc6CN6C(=O)N(CN(C3=O)[C@]21C)[C@@]4(C)[C@]56C
Show InChI InChI=1S/C50H60N8O20S4/c1-47-49(3)55-29-57-45(61)53-27-33-23-37-38(42(78-16-8-20-82(72,73)74)12-11-41(37)77-15-7-19-81(69,70)71)24-34(33)28-54-46(62)58(50(57,4)48(53,54)2)30-56(49)44(60)52(47)26-32-22-36-35(21-31(32)25-51(47)43(55)59)39(75-13-5-17-79(63,64)65)9-10-40(36)76-14-6-18-80(66,67)68/h9-12,21-24H,5-8,13-20,25-30H2,1-4H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/p-4/t47-,48+,49+,50-
BDBM50241464
PNG
(4-amino-N-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquino...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccc(N)cc4)cc3)Cc2cc1OC
Show InChI InChI=1S/C26H29N3O3/c1-31-24-15-20-12-14-29(17-21(20)16-25(24)32-2)13-11-18-3-9-23(10-4-18)28-26(30)19-5-7-22(27)8-6-19/h3-10,15-16H,11-14,17,27H2,1-2H3,(H,28,30)
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n/an/an/a 25n/an/an/a11.54.85
Assay Description
The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp...

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
BDBM197287
PNG
(SAMPL4, OA)
Show SMILES OC(=O)CC[C@H]1c2cc3[C@@H](CCC(O)=O)c4cc5[C@@H](CCC(O)=O)c6cc7[C@@H](CCC(O)=O)c8cc1c1O[C@@H]9Oc2cc3O[C@@H]2Oc4cc5O[C@@H]3Oc6cc7O[C@H](Oc8c1)c1cc4Oc5cc(Oc6cc(Oc7cc(Oc8cc(Oc%10cc(Oc%11cc(Oc%12cc(Oc(c4)c1)cc(c%12)C(O)=O)cc3c%11)cc(c%10)C(O)=O)cc2c8)cc(c7)C(O)=O)cc9c6)cc(c5)C(O)=O
Show InChI InChI=1S/C96H64O32/c97-85(98)5-1-65-69-33-71-66(2-6-86(99)100)73-35-75-68(4-8-88(103)104)76-36-74-67(3-7-87(101)102)72-34-70(65)78-38-80(72)124-95-47-20-60-31-62(22-47)118-54-14-44(92(111)112)16-56(28-54)120-64-24-48-23-63(32-64)119-55-15-43(91(109)110)13-53(27-55)117-61-21-46-19-59(30-61)115-51-11-41(89(105)106)9-49(25-51)113-57-17-45(18-58(29-57)114-50-10-42(90(107)108)12-52(26-50)116-60)93(122-78)121-77(69)37-79(71)123-94(46)125-81(73)39-83(75)127-96(48)128-84(76)40-82(74)126-95/h9-40,65-68,93-96H,1-8H2,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/t65-,66+,67-,68+,93-,94+,95-,96+
BDBM197313
PNG
(SAMPL5, OA-G5)
Show SMILES C[N+](C)(C)CCc1ccccc1
Show InChI InChI=1S/C11H18N/c1-12(2,3)10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1
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n/an/an/a 5.01E+5n/an/an/a11.54.85
Assay Description
The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp...

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
BDBM197309
PNG
(SAMPL5, OAMe | SAMPL5, TEMOA)
Show SMILES Cc1c2O[C@H]3Oc4c(C)c5O[C@H]6Oc7c(C)c8O[C@H]9Oc%10c(C)c%11O[C@@H](Oc1c1cc2[C@H](CCC(O)=O)c4cc5[C@H](CCC(O)=O)c7cc8[C@H](CCC(O)=O)c%10cc%11[C@@H]1CCC(O)=O)c1cc2Oc4cc(Oc5cc(Oc7cc(Oc8cc(Oc%10cc(Oc%11cc(Oc%12cc(Oc(c2)c1)cc(c%12)C(O)=O)cc3c%11)cc(c%10)C(O)=O)cc6c8)cc(c7)C(O)=O)cc9c5)cc(c4)C(O)=O
Show InChI InChI=1S/C100H72O32/c1-41-85-73-37-74-70(6-10-82(103)104)76-39-78-72(8-12-84(107)108)80-40-79-71(7-11-83(105)106)77-38-75(69(73)5-9-81(101)102)87-42(2)89(77)129-99-51-25-65-35-67(27-51)123-59-19-48(96(115)116)20-60(32-59)124-68-28-52-26-66(36-68)122-58-18-47(95(113)114)16-56(31-58)120-64-24-50(98(126-86(41)74)128-88(76)43(3)90(78)130-100(52)132-92(80)44(4)91(79)131-99)22-62(34-64)118-54-14-45(93(109)110)13-53(29-54)117-61-21-49(97(125-85)127-87)23-63(33-61)119-55-15-46(94(111)112)17-57(30-55)121-65/h13-40,69-72,97-100H,5-12H2,1-4H3,(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t69-,70+,71-,72+,97-,98+,99-,100+
BDBM197311
PNG
(SAMPL5, OA-G1)
Show SMILES [O-]C(=O)CCCC#N
Show InChI InChI=1S/C5H7NO2/c6-4-2-1-3-5(7)8/h1-3H2,(H,7,8)/p-1
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n/an/an/a 1.44E+5n/an/an/a11.54.85
Assay Description
The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp...

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
BDBM197287
PNG
(SAMPL4, OA)
Show SMILES OC(=O)CC[C@H]1c2cc3[C@@H](CCC(O)=O)c4cc5[C@@H](CCC(O)=O)c6cc7[C@@H](CCC(O)=O)c8cc1c1O[C@@H]9Oc2cc3O[C@@H]2Oc4cc5O[C@@H]3Oc6cc7O[C@H](Oc8c1)c1cc4Oc5cc(Oc6cc(Oc7cc(Oc8cc(Oc%10cc(Oc%11cc(Oc%12cc(Oc(c4)c1)cc(c%12)C(O)=O)cc3c%11)cc(c%10)C(O)=O)cc2c8)cc(c7)C(O)=O)cc9c6)cc(c5)C(O)=O
Show InChI InChI=1S/C96H64O32/c97-85(98)5-1-65-69-33-71-66(2-6-86(99)100)73-35-75-68(4-8-88(103)104)76-36-74-67(3-7-87(101)102)72-34-70(65)78-38-80(72)124-95-47-20-60-31-62(22-47)118-54-14-44(92(111)112)16-56(28-54)120-64-24-48-23-63(32-64)119-55-15-43(91(109)110)13-53(27-55)117-61-21-46-19-59(30-61)115-51-11-41(89(105)106)9-49(25-51)113-57-17-45(18-58(29-57)114-50-10-42(90(107)108)12-52(26-50)116-60)93(122-78)121-77(69)37-79(71)123-94(46)125-81(73)39-83(75)127-96(48)128-84(76)40-82(74)126-95/h9-40,65-68,93-96H,1-8H2,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/t65-,66+,67-,68+,93-,94+,95-,96+
BDBM50055166
PNG
(CHEMBL136229 | CHEMBL150054 | Hexyl-trimethyl-ammo...)
Show SMILES CCCCCC[N+](C)(C)C
Show InChI InChI=1S/C9H22N/c1-5-6-7-8-9-10(2,3)4/h5-9H2,1-4H3/q+1
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UniChem

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Article
PubMed
n/an/an/a 1.94E+5n/an/an/a11.54.85
Assay Description
The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp...

J Comput Aided Mol Des 31: 1-19 (2016)




University of California San Diego



More data for this
Ligand-Target Pair
Found 22 hits of Isothermal Titration Calorimetry Data.
Cell (A)Syringe (B)Cell
Links		Syringe
Links		Cell + Syr
Links		ΔG°
kJ/mole		-TΔS°
kJ/mole		ΔH°
kJ/mole		log KpHTemp
°C
BDBM197310
JPEG
BDBM50241461
JPEG
KEGG
PC cid
PC sid
PC cid
PC sid
-43.3n/an/a7.597.4024.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197287
JPEG
BDBM197312
JPEG
PC cid
PC sid
PC cid
PC sid
-39.2n/an/a6.8711.524.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197310
JPEG
BDBM197319
JPEG
KEGG
PC cid
PC sid
PC cid
PC sid
-36.2n/an/a6.347.4024.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197310
JPEG
BDBM197318
JPEG
KEGG
PC cid
PC sid
KEGG
PC cid
PC sid
PDB
-35.7n/an/a6.267.4024.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197310
JPEG
BDBM197322
JPEG
KEGG
PC cid
PC sid
PC cid
PC sid
-30.9n/an/a5.417.4024.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197310
JPEG
BDBM197317
JPEG
KEGG
PC cid
PC sid
KEGG
PC cid
PC sid
-30.3n/an/a5.307.4024.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197310
JPEG
BDBM197321
JPEG
KEGG
PC cid
PC sid
PC cid
PC sid
-25.8n/an/a4.527.4024.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197309
JPEG
BDBM50055166
JPEG
PC cid
PC sid
PC cid
PC sid
-24.9n/an/a4.3611.324.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197310
JPEG
BDBM197288
JPEG
KEGG
PC cid
PC sid
PC cid
PC sid
-24.4n/an/a4.287.4024.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197287
JPEG
BDBM197314
JPEG
PC cid
PC sid
PC cid
PC sid
-22.3n/an/a3.9111.524.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197309
JPEG
BDBM197311
JPEG
PC cid
PC sid
PC cid
PC sid
-21.9n/an/a3.8411.324.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197310
JPEG
BDBM197320
JPEG
KEGG
PC cid
PC sid
PC cid
PC sid
-21.6n/an/a3.797.4024.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197287
JPEG
BDBM50055166
JPEG
PC cid
PC sid
PC cid
PC sid
-21.2n/an/a3.7111.324.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197309
JPEG
BDBM50340078
JPEG
PC cid
PC sid
PC cid
PC sid
-21.1n/an/a3.7011.324.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197287
JPEG
BDBM197311
JPEG
PC cid
PC sid
PC cid
PC sid
-21.1n/an/a3.7011.324.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197309
JPEG
BDBM197314
JPEG
PC cid
PC sid
PC cid
PC sid
-18.9n/an/a3.3111.524.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197287
JPEG
BDBM197313
JPEG
PC cid
PC sid
PC cid
PC sid
-18.8n/an/a3.3011.324.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197287
JPEG
BDBM50340078
JPEG
PC cid
PC sid
PC cid
PC sid
-17.8n/an/a3.1211.324.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197310
JPEG
BDBM197316
JPEG
KEGG
PC cid
PC sid
KEGG
PC cid
PC sid
PDB
-16.8n/an/a2.947.4024.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197309
JPEG
BDBM197313
JPEG
PC cid
PC sid
PC cid
PC sid
-16.3n/an/a2.8611.324.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197310
JPEG
BDBM197315
JPEG
KEGG
PC cid
PC sid
KEGG
PC cid
PC sid
PDB
-10.5n/an/a1.857.4024.9



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

BDBM197309
JPEG
BDBM197312
JPEG
PC cid
PC sid
PC cid
PC sid
-9.96n/an/a1.7511.34.85



University of California San Diego





J Comput Aided Mol Des 31: 1-19 (2016)

* indicates data uncertainty>20%