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Compile Data Set for Download or QSAR

Found 4 hits of ph data with Target = 'BDBM197287'   
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
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
PC cid
PC sid
UniChem
Purchase

PC cid
PC sid
UniChem
Article
PubMed
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 (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
PC cid
PC sid
UniChem
PC cid
PC sid
UniChem
Article
PubMed
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 (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
PC cid
PC sid
UniChem
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

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 (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
PC cid
PC sid
UniChem
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
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 (2016)




University of California San Diego



More data for this
Ligand-Target Pair