Found 10 hits of ph data with Target = 'BDBM197310' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
BDBM197310
(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 |r,wU:1.0,80.91,78.87,76.84,(-1.43,3.3,;.04,3.22,;-.31,1.74,;-1.79,1.34,;-3.3,2.51,;-4.64,1.74,;-5.97,2.51,;-7.3,1.74,;-7.28,.2,;-8.61,-.57,;-8.61,-2.11,;-9.94,-2.88,;-9.94,-4.42,;-9.94,-5.96,;-8.4,-4.42,;-11.48,-4.42,;-8.64,2.51,;-8.64,4.05,;-7.3,4.82,;-7.22,6.08,;-8.56,6.85,;-8.56,8.39,;-9.89,9.16,;-9.89,10.7,;-9.89,12.24,;-11.43,10.7,;-8.35,10.7,;-5.97,4.05,;-4.64,4.82,;-3.3,4.05,;-1.79,4.94,;-.31,4.54,;1.03,5.31,;1.03,6.85,;2.36,4.54,;4.02,5.06,;5.52,4.54,;6.86,5.31,;6.86,6.85,;8.19,4.54,;9.68,4.94,;11.19,4.05,;12.52,4.82,;13.86,4.05,;15.19,4.82,;15.22,6.25,;16.55,7.02,;16.55,8.56,;17.89,9.33,;17.89,10.87,;17.89,12.41,;19.43,10.87,;16.35,10.87,;16.52,4.05,;16.52,2.51,;15.19,1.74,;15.22,.14,;16.55,-.63,;16.55,-2.17,;17.89,-2.94,;17.89,-4.48,;17.89,-6.02,;19.43,-4.48,;16.35,-4.48,;13.86,2.51,;12.52,1.74,;11.19,2.51,;9.68,1.34,;8.19,1.74,;6.86,.97,;6.86,-.57,;5.52,1.74,;3.94,.97,;2.36,1.74,;1.03,.97,;1.03,-.57,;1.85,3.22,;3.34,2.83,;6.03,3.22,;4.55,3.62,;7.85,3.22,;9.35,3.19,)| 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
(SAMPL4, C1 | SAMPL5, CBC-G1)Show InChI InChI=1S/C8H12N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6,9-10H2/p+2 | KEGG
PC cid
PC sid
UniChem
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 5.26E+4 | n/a | n/a | n/a | 7.4 | 24.85 |
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
(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 |r,wU:1.0,80.91,78.87,76.84,(-1.43,3.3,;.04,3.22,;-.31,1.74,;-1.79,1.34,;-3.3,2.51,;-4.64,1.74,;-5.97,2.51,;-7.3,1.74,;-7.28,.2,;-8.61,-.57,;-8.61,-2.11,;-9.94,-2.88,;-9.94,-4.42,;-9.94,-5.96,;-8.4,-4.42,;-11.48,-4.42,;-8.64,2.51,;-8.64,4.05,;-7.3,4.82,;-7.22,6.08,;-8.56,6.85,;-8.56,8.39,;-9.89,9.16,;-9.89,10.7,;-9.89,12.24,;-11.43,10.7,;-8.35,10.7,;-5.97,4.05,;-4.64,4.82,;-3.3,4.05,;-1.79,4.94,;-.31,4.54,;1.03,5.31,;1.03,6.85,;2.36,4.54,;4.02,5.06,;5.52,4.54,;6.86,5.31,;6.86,6.85,;8.19,4.54,;9.68,4.94,;11.19,4.05,;12.52,4.82,;13.86,4.05,;15.19,4.82,;15.22,6.25,;16.55,7.02,;16.55,8.56,;17.89,9.33,;17.89,10.87,;17.89,12.41,;19.43,10.87,;16.35,10.87,;16.52,4.05,;16.52,2.51,;15.19,1.74,;15.22,.14,;16.55,-.63,;16.55,-2.17,;17.89,-2.94,;17.89,-4.48,;17.89,-6.02,;19.43,-4.48,;16.35,-4.48,;13.86,2.51,;12.52,1.74,;11.19,2.51,;9.68,1.34,;8.19,1.74,;6.86,.97,;6.86,-.57,;5.52,1.74,;3.94,.97,;2.36,1.74,;1.03,.97,;1.03,-.57,;1.85,3.22,;3.34,2.83,;6.03,3.22,;4.55,3.62,;7.85,3.22,;9.35,3.19,)| 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
(SAMPL5, CBC-G2)Show InChI InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2 | KEGG
PC cid
PC sid
UniChem
| Purchase
MCE
KEGG
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.43E+7 | n/a | n/a | n/a | 7.4 | 24.85 |
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
(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 |r,wU:1.0,80.91,78.87,76.84,(-1.43,3.3,;.04,3.22,;-.31,1.74,;-1.79,1.34,;-3.3,2.51,;-4.64,1.74,;-5.97,2.51,;-7.3,1.74,;-7.28,.2,;-8.61,-.57,;-8.61,-2.11,;-9.94,-2.88,;-9.94,-4.42,;-9.94,-5.96,;-8.4,-4.42,;-11.48,-4.42,;-8.64,2.51,;-8.64,4.05,;-7.3,4.82,;-7.22,6.08,;-8.56,6.85,;-8.56,8.39,;-9.89,9.16,;-9.89,10.7,;-9.89,12.24,;-11.43,10.7,;-8.35,10.7,;-5.97,4.05,;-4.64,4.82,;-3.3,4.05,;-1.79,4.94,;-.31,4.54,;1.03,5.31,;1.03,6.85,;2.36,4.54,;4.02,5.06,;5.52,4.54,;6.86,5.31,;6.86,6.85,;8.19,4.54,;9.68,4.94,;11.19,4.05,;12.52,4.82,;13.86,4.05,;15.19,4.82,;15.22,6.25,;16.55,7.02,;16.55,8.56,;17.89,9.33,;17.89,10.87,;17.89,12.41,;19.43,10.87,;16.35,10.87,;16.52,4.05,;16.52,2.51,;15.19,1.74,;15.22,.14,;16.55,-.63,;16.55,-2.17,;17.89,-2.94,;17.89,-4.48,;17.89,-6.02,;19.43,-4.48,;16.35,-4.48,;13.86,2.51,;12.52,1.74,;11.19,2.51,;9.68,1.34,;8.19,1.74,;6.86,.97,;6.86,-.57,;5.52,1.74,;3.94,.97,;2.36,1.74,;1.03,.97,;1.03,-.57,;1.85,3.22,;3.34,2.83,;6.03,3.22,;4.55,3.62,;7.85,3.22,;9.35,3.19,)| 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
(SAMPL5, CBC-G3)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 | KEGG
PC cid
PC sid
UniChem
| Purchase
MCE
KEGG
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.14E+6 | n/a | n/a | n/a | 7.4 | 24.85 |
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
(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 |r,wU:1.0,80.91,78.87,76.84,(-1.43,3.3,;.04,3.22,;-.31,1.74,;-1.79,1.34,;-3.3,2.51,;-4.64,1.74,;-5.97,2.51,;-7.3,1.74,;-7.28,.2,;-8.61,-.57,;-8.61,-2.11,;-9.94,-2.88,;-9.94,-4.42,;-9.94,-5.96,;-8.4,-4.42,;-11.48,-4.42,;-8.64,2.51,;-8.64,4.05,;-7.3,4.82,;-7.22,6.08,;-8.56,6.85,;-8.56,8.39,;-9.89,9.16,;-9.89,10.7,;-9.89,12.24,;-11.43,10.7,;-8.35,10.7,;-5.97,4.05,;-4.64,4.82,;-3.3,4.05,;-1.79,4.94,;-.31,4.54,;1.03,5.31,;1.03,6.85,;2.36,4.54,;4.02,5.06,;5.52,4.54,;6.86,5.31,;6.86,6.85,;8.19,4.54,;9.68,4.94,;11.19,4.05,;12.52,4.82,;13.86,4.05,;15.19,4.82,;15.22,6.25,;16.55,7.02,;16.55,8.56,;17.89,9.33,;17.89,10.87,;17.89,12.41,;19.43,10.87,;16.35,10.87,;16.52,4.05,;16.52,2.51,;15.19,1.74,;15.22,.14,;16.55,-.63,;16.55,-2.17,;17.89,-2.94,;17.89,-4.48,;17.89,-6.02,;19.43,-4.48,;16.35,-4.48,;13.86,2.51,;12.52,1.74,;11.19,2.51,;9.68,1.34,;8.19,1.74,;6.86,.97,;6.86,-.57,;5.52,1.74,;3.94,.97,;2.36,1.74,;1.03,.97,;1.03,-.57,;1.85,3.22,;3.34,2.83,;6.03,3.22,;4.55,3.62,;7.85,3.22,;9.35,3.19,)| 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
(SAMPL5, CBC-G4)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 | KEGG
PC cid
PC sid
UniChem
| Purchase
MCE
KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 5.00E+3 | n/a | n/a | n/a | 7.4 | 24.85 |
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
(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 |r,wU:1.0,80.91,78.87,76.84,(-1.43,3.3,;.04,3.22,;-.31,1.74,;-1.79,1.34,;-3.3,2.51,;-4.64,1.74,;-5.97,2.51,;-7.3,1.74,;-7.28,.2,;-8.61,-.57,;-8.61,-2.11,;-9.94,-2.88,;-9.94,-4.42,;-9.94,-5.96,;-8.4,-4.42,;-11.48,-4.42,;-8.64,2.51,;-8.64,4.05,;-7.3,4.82,;-7.22,6.08,;-8.56,6.85,;-8.56,8.39,;-9.89,9.16,;-9.89,10.7,;-9.89,12.24,;-11.43,10.7,;-8.35,10.7,;-5.97,4.05,;-4.64,4.82,;-3.3,4.05,;-1.79,4.94,;-.31,4.54,;1.03,5.31,;1.03,6.85,;2.36,4.54,;4.02,5.06,;5.52,4.54,;6.86,5.31,;6.86,6.85,;8.19,4.54,;9.68,4.94,;11.19,4.05,;12.52,4.82,;13.86,4.05,;15.19,4.82,;15.22,6.25,;16.55,7.02,;16.55,8.56,;17.89,9.33,;17.89,10.87,;17.89,12.41,;19.43,10.87,;16.35,10.87,;16.52,4.05,;16.52,2.51,;15.19,1.74,;15.22,.14,;16.55,-.63,;16.55,-2.17,;17.89,-2.94,;17.89,-4.48,;17.89,-6.02,;19.43,-4.48,;16.35,-4.48,;13.86,2.51,;12.52,1.74,;11.19,2.51,;9.68,1.34,;8.19,1.74,;6.86,.97,;6.86,-.57,;5.52,1.74,;3.94,.97,;2.36,1.74,;1.03,.97,;1.03,-.57,;1.85,3.22,;3.34,2.83,;6.03,3.22,;4.55,3.62,;7.85,3.22,;9.35,3.19,)| 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
(SAMPL5, CBC-G5)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 | KEGG
PC cid
PC sid
UniChem
| Purchase
MCE
KEGG
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | n/a | 556 | n/a | n/a | n/a | 7.4 | 24.85 |
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
(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 |r,wU:1.0,80.91,78.87,76.84,(-1.43,3.3,;.04,3.22,;-.31,1.74,;-1.79,1.34,;-3.3,2.51,;-4.64,1.74,;-5.97,2.51,;-7.3,1.74,;-7.28,.2,;-8.61,-.57,;-8.61,-2.11,;-9.94,-2.88,;-9.94,-4.42,;-9.94,-5.96,;-8.4,-4.42,;-11.48,-4.42,;-8.64,2.51,;-8.64,4.05,;-7.3,4.82,;-7.22,6.08,;-8.56,6.85,;-8.56,8.39,;-9.89,9.16,;-9.89,10.7,;-9.89,12.24,;-11.43,10.7,;-8.35,10.7,;-5.97,4.05,;-4.64,4.82,;-3.3,4.05,;-1.79,4.94,;-.31,4.54,;1.03,5.31,;1.03,6.85,;2.36,4.54,;4.02,5.06,;5.52,4.54,;6.86,5.31,;6.86,6.85,;8.19,4.54,;9.68,4.94,;11.19,4.05,;12.52,4.82,;13.86,4.05,;15.19,4.82,;15.22,6.25,;16.55,7.02,;16.55,8.56,;17.89,9.33,;17.89,10.87,;17.89,12.41,;19.43,10.87,;16.35,10.87,;16.52,4.05,;16.52,2.51,;15.19,1.74,;15.22,.14,;16.55,-.63,;16.55,-2.17,;17.89,-2.94,;17.89,-4.48,;17.89,-6.02,;19.43,-4.48,;16.35,-4.48,;13.86,2.51,;12.52,1.74,;11.19,2.51,;9.68,1.34,;8.19,1.74,;6.86,.97,;6.86,-.57,;5.52,1.74,;3.94,.97,;2.36,1.74,;1.03,.97,;1.03,-.57,;1.85,3.22,;3.34,2.83,;6.03,3.22,;4.55,3.62,;7.85,3.22,;9.35,3.19,)| 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
(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 | KEGG
PC cid
PC sid
UniChem
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 455 | n/a | n/a | n/a | 7.4 | 24.85 |
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
(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 |r,wU:1.0,80.91,78.87,76.84,(-1.43,3.3,;.04,3.22,;-.31,1.74,;-1.79,1.34,;-3.3,2.51,;-4.64,1.74,;-5.97,2.51,;-7.3,1.74,;-7.28,.2,;-8.61,-.57,;-8.61,-2.11,;-9.94,-2.88,;-9.94,-4.42,;-9.94,-5.96,;-8.4,-4.42,;-11.48,-4.42,;-8.64,2.51,;-8.64,4.05,;-7.3,4.82,;-7.22,6.08,;-8.56,6.85,;-8.56,8.39,;-9.89,9.16,;-9.89,10.7,;-9.89,12.24,;-11.43,10.7,;-8.35,10.7,;-5.97,4.05,;-4.64,4.82,;-3.3,4.05,;-1.79,4.94,;-.31,4.54,;1.03,5.31,;1.03,6.85,;2.36,4.54,;4.02,5.06,;5.52,4.54,;6.86,5.31,;6.86,6.85,;8.19,4.54,;9.68,4.94,;11.19,4.05,;12.52,4.82,;13.86,4.05,;15.19,4.82,;15.22,6.25,;16.55,7.02,;16.55,8.56,;17.89,9.33,;17.89,10.87,;17.89,12.41,;19.43,10.87,;16.35,10.87,;16.52,4.05,;16.52,2.51,;15.19,1.74,;15.22,.14,;16.55,-.63,;16.55,-2.17,;17.89,-2.94,;17.89,-4.48,;17.89,-6.02,;19.43,-4.48,;16.35,-4.48,;13.86,2.51,;12.52,1.74,;11.19,2.51,;9.68,1.34,;8.19,1.74,;6.86,.97,;6.86,-.57,;5.52,1.74,;3.94,.97,;2.36,1.74,;1.03,.97,;1.03,-.57,;1.85,3.22,;3.34,2.83,;6.03,3.22,;4.55,3.62,;7.85,3.22,;9.35,3.19,)| 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
(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 | KEGG
PC cid
PC sid
UniChem
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.61E+5 | n/a | n/a | n/a | 7.4 | 24.85 |
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
(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 |r,wU:1.0,80.91,78.87,76.84,(-1.43,3.3,;.04,3.22,;-.31,1.74,;-1.79,1.34,;-3.3,2.51,;-4.64,1.74,;-5.97,2.51,;-7.3,1.74,;-7.28,.2,;-8.61,-.57,;-8.61,-2.11,;-9.94,-2.88,;-9.94,-4.42,;-9.94,-5.96,;-8.4,-4.42,;-11.48,-4.42,;-8.64,2.51,;-8.64,4.05,;-7.3,4.82,;-7.22,6.08,;-8.56,6.85,;-8.56,8.39,;-9.89,9.16,;-9.89,10.7,;-9.89,12.24,;-11.43,10.7,;-8.35,10.7,;-5.97,4.05,;-4.64,4.82,;-3.3,4.05,;-1.79,4.94,;-.31,4.54,;1.03,5.31,;1.03,6.85,;2.36,4.54,;4.02,5.06,;5.52,4.54,;6.86,5.31,;6.86,6.85,;8.19,4.54,;9.68,4.94,;11.19,4.05,;12.52,4.82,;13.86,4.05,;15.19,4.82,;15.22,6.25,;16.55,7.02,;16.55,8.56,;17.89,9.33,;17.89,10.87,;17.89,12.41,;19.43,10.87,;16.35,10.87,;16.52,4.05,;16.52,2.51,;15.19,1.74,;15.22,.14,;16.55,-.63,;16.55,-2.17,;17.89,-2.94,;17.89,-4.48,;17.89,-6.02,;19.43,-4.48,;16.35,-4.48,;13.86,2.51,;12.52,1.74,;11.19,2.51,;9.68,1.34,;8.19,1.74,;6.86,.97,;6.86,-.57,;5.52,1.74,;3.94,.97,;2.36,1.74,;1.03,.97,;1.03,-.57,;1.85,3.22,;3.34,2.83,;6.03,3.22,;4.55,3.62,;7.85,3.22,;9.35,3.19,)| 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
(SAMPL5, CBC-G8)Show SMILES [#6]-[#6]-[#7](-[#6]-[#6])-c1ccc(cc1)-[#6](=[#6]-1/[#6]=[#6]\[#6](\[#6]=[#6]-1)=[#7+](/[#6]-[#6])-[#6]-[#6])\c1ccccc1 |c:14,17| 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 | KEGG
PC cid
PC sid
UniChem
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 3.03E+4 | n/a | n/a | n/a | 7.4 | 24.85 |
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
(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 |r,wU:1.0,80.91,78.87,76.84,(-1.43,3.3,;.04,3.22,;-.31,1.74,;-1.79,1.34,;-3.3,2.51,;-4.64,1.74,;-5.97,2.51,;-7.3,1.74,;-7.28,.2,;-8.61,-.57,;-8.61,-2.11,;-9.94,-2.88,;-9.94,-4.42,;-9.94,-5.96,;-8.4,-4.42,;-11.48,-4.42,;-8.64,2.51,;-8.64,4.05,;-7.3,4.82,;-7.22,6.08,;-8.56,6.85,;-8.56,8.39,;-9.89,9.16,;-9.89,10.7,;-9.89,12.24,;-11.43,10.7,;-8.35,10.7,;-5.97,4.05,;-4.64,4.82,;-3.3,4.05,;-1.79,4.94,;-.31,4.54,;1.03,5.31,;1.03,6.85,;2.36,4.54,;4.02,5.06,;5.52,4.54,;6.86,5.31,;6.86,6.85,;8.19,4.54,;9.68,4.94,;11.19,4.05,;12.52,4.82,;13.86,4.05,;15.19,4.82,;15.22,6.25,;16.55,7.02,;16.55,8.56,;17.89,9.33,;17.89,10.87,;17.89,12.41,;19.43,10.87,;16.35,10.87,;16.52,4.05,;16.52,2.51,;15.19,1.74,;15.22,.14,;16.55,-.63,;16.55,-2.17,;17.89,-2.94,;17.89,-4.48,;17.89,-6.02,;19.43,-4.48,;16.35,-4.48,;13.86,2.51,;12.52,1.74,;11.19,2.51,;9.68,1.34,;8.19,1.74,;6.86,.97,;6.86,-.57,;5.52,1.74,;3.94,.97,;2.36,1.74,;1.03,.97,;1.03,-.57,;1.85,3.22,;3.34,2.83,;6.03,3.22,;4.55,3.62,;7.85,3.22,;9.35,3.19,)| 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
(SAMPL5, CBC-G9)Show SMILES Cc1cc2nc3ccc(cc3[nH]c2cc1N)=[N+](C)C |(-8.62,.06,;-7.29,-.71,;-5.95,.06,;-4.62,-.71,;-3.29,.06,;-1.95,-.71,;-.62,.06,;.71,-.71,;.71,-2.26,;-.62,-3.03,;-1.95,-2.25,;-3.29,-3.02,;-4.62,-2.25,;-5.95,-3.02,;-7.29,-2.25,;-8.62,-3.02,;2.05,-3.03,;2.05,-4.57,;3.38,-2.26,)| 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 | KEGG
PC cid
PC sid
UniChem
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 3.85E+3 | n/a | n/a | n/a | 7.4 | 24.85 |
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
(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 |r,wU:1.0,80.91,78.87,76.84,(-1.43,3.3,;.04,3.22,;-.31,1.74,;-1.79,1.34,;-3.3,2.51,;-4.64,1.74,;-5.97,2.51,;-7.3,1.74,;-7.28,.2,;-8.61,-.57,;-8.61,-2.11,;-9.94,-2.88,;-9.94,-4.42,;-9.94,-5.96,;-8.4,-4.42,;-11.48,-4.42,;-8.64,2.51,;-8.64,4.05,;-7.3,4.82,;-7.22,6.08,;-8.56,6.85,;-8.56,8.39,;-9.89,9.16,;-9.89,10.7,;-9.89,12.24,;-11.43,10.7,;-8.35,10.7,;-5.97,4.05,;-4.64,4.82,;-3.3,4.05,;-1.79,4.94,;-.31,4.54,;1.03,5.31,;1.03,6.85,;2.36,4.54,;4.02,5.06,;5.52,4.54,;6.86,5.31,;6.86,6.85,;8.19,4.54,;9.68,4.94,;11.19,4.05,;12.52,4.82,;13.86,4.05,;15.19,4.82,;15.22,6.25,;16.55,7.02,;16.55,8.56,;17.89,9.33,;17.89,10.87,;17.89,12.41,;19.43,10.87,;16.35,10.87,;16.52,4.05,;16.52,2.51,;15.19,1.74,;15.22,.14,;16.55,-.63,;16.55,-2.17,;17.89,-2.94,;17.89,-4.48,;17.89,-6.02,;19.43,-4.48,;16.35,-4.48,;13.86,2.51,;12.52,1.74,;11.19,2.51,;9.68,1.34,;8.19,1.74,;6.86,.97,;6.86,-.57,;5.52,1.74,;3.94,.97,;2.36,1.74,;1.03,.97,;1.03,-.57,;1.85,3.22,;3.34,2.83,;6.03,3.22,;4.55,3.62,;7.85,3.22,;9.35,3.19,)| 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
(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) | KEGG
PC cid
PC sid
UniChem
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 25 | n/a | n/a | n/a | 11.5 | 4.85 |
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 | |
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