Found 5 hits of ph data with Target = 'BDBM197309' 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 |
|---|
BDBM197309
(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
(SAMPL5, OA-G1)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/a | n/a | n/a | 1.44E+5 | 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 | |
BDBM197309
(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
(CHEMBL1762660 | SAMPL5, OA-G2 | sodium 4-cyanobenz...)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/a | n/a | n/a | 2.02E+5 | 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 | |
BDBM197309
(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
(SAMPL5, OA-G5)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/a | n/a | n/a | 1.37E+6 | 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 | |
BDBM197309
(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
(SAMPL5, OA-G4)Show SMILES [O-]C(=O)C12CC3CC(C1)[C@H](Br)C(C3)C2 |r,TLB:6:5:13:7.9.8,6:7:13:5.12.4,THB:4:5:9:13.3.8,4:3:5.12.6:9,10:9:13:5.12.4,10:9:5.12.6:13.3.8| 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? | PC cid
PC sid
UniChem
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.79E+7 | 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 | |
BDBM197309
(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
(CHEMBL136229 | CHEMBL150054 | Hexyl-trimethyl-ammo...)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
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 4.33E+4 | 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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