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Compile Data Set for Download or QSAR

Found 10 hits of ph data with Target = 'BDBM197310'   
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
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 (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 (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 (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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PubMed
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 (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 (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 (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 (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 (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 (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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Article
PubMed
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 (2016)




University of California San Diego



More data for this
Ligand-Target Pair