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Compile Data Set for Download or QSAR

Found 6 hits from Advanced Medicine, Inc.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 11A1


(Rattus norvegicus)
BDBM50218278
PNG
(CHEMBL279571)
Show SMILES CCCCCCCCCCCCO[C@H](COP(O)(=O)OC1OC(C(O)C(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)C1OC1OC(CO)C(O)C(O)C1NC(=O)c1cccc(c1)C(F)(F)F)C(N)=O)C(O)=O
Show InChI InChI=1S/C43H58ClF6N4O17P/c1-2-3-4-5-6-7-8-9-10-11-17-66-28(38(61)62)21-67-72(64,65)71-40-34(29(33(58)35(70-40)36(51)59)54-41(63)52-24-15-16-26(44)25(19-24)43(48,49)50)69-39-30(32(57)31(56)27(20-55)68-39)53-37(60)22-13-12-14-23(18-22)42(45,46)47/h12-16,18-19,27-35,39-40,55-58H,2-11,17,20-21H2,1H3,(H2,51,59)(H,53,60)(H,61,62)(H,64,65)(H2,52,54,63)/t27?,28-,29?,30?,31?,32?,33?,34?,35?,39?,40?/m1/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Advanced Medicine, Inc.

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of peptidoglycan synthesis in Enterococcus faecalis using [14C]lysine radioligand


Bioorg Med Chem Lett 10: 2251-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00443-1
More data for this
Ligand-Target Pair
Cytochrome P450 11A1


(Rattus norvegicus)
BDBM50335519
PNG
((S)-3,6-Diamino-hexanoic acid {(3S,9S,12S,15S)-3-(...)
Show SMILES CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)c(Cl)c2
Show InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Advanced Medicine, Inc.

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of peptidoglycan synthesis in Enterococcus faecalis using [14C]lysine radioligand


Bioorg Med Chem Lett 10: 2251-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00443-1
More data for this
Ligand-Target Pair
Cytochrome P450 11A1


(Rattus norvegicus)
BDBM50218323
PNG
(CHEMBL406969)
Show SMILES CC(C)CCCC(C)CCC(C)CCC(C)(C)CCCCC(C)CCO[C@H](COP(O)(=O)OC1OC(C(N)=O)C(C)(O)C(OC(N)=O)C1OC1OC(CO)C(OC2OC(C)C(O)C(O)C2NC(C)=O)C(O)C1NC(C)=O)C(O)=O
Show InChI InChI=1S/C52H95N4O22P/c1-27(2)15-14-17-28(3)18-19-30(5)20-23-51(9,10)22-13-12-16-29(4)21-24-70-35(46(64)65)26-71-79(68,69)78-49-42(43(77-50(54)66)52(11,67)44(76-49)45(53)63)75-48-37(56-33(8)59)40(62)41(34(25-57)73-48)74-47-36(55-32(7)58)39(61)38(60)31(6)72-47/h27-31,34-44,47-49,57,60-62,67H,12-26H2,1-11H3,(H2,53,63)(H2,54,66)(H,55,58)(H,56,59)(H,64,65)(H,68,69)/t28?,29?,30?,31?,34?,35-,36?,37?,38?,39?,40?,41?,42?,43?,44?,47?,48?,49?,52?/m1/s1
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n/an/a 5.04E+4n/an/an/an/an/an/a



Advanced Medicine, Inc.

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of peptidoglycan synthesis in Enterococcus faecalis using [14C]lysine radioligand


Bioorg Med Chem Lett 10: 2251-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00443-1
More data for this
Ligand-Target Pair
Cytochrome P450 11A1


(Rattus norvegicus)
BDBM50218324
PNG
(CHEMBL2029019)
Show SMILES CC(C)CCCC(C)CCC(C)CCC(C)(C)CCCCC(C)CCO[C@H](COP(O)(=O)O[C@H]1O[C@@H](C(N)=O)[C@@](C)(O)[C@H](OC(N)=O)C1O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@H]([C@H](O)[C@H](O)[C@@H]3O)C(=O)NC3=C(O)CCC3=O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O)C(O)=O
Show InChI InChI=1S/C69H118N5O34P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(61(90)91)29-98-109(94,95)108-66-56(57(107-67(71)92)69(11,93)58(106-66)59(70)88)105-63-44(73-36(8)77)47(82)54(40(101-63)28-97-64-51(86)48(83)45(80)39(27-75)100-64)103-62-43(72-35(7)76)46(81)53(34(6)99-62)102-65-52(87)49(84)50(85)55(104-65)60(89)74-42-37(78)20-21-38(42)79/h30-34,39-41,43-58,62-66,75,78,80-87,93H,12-29H2,1-11H3,(H2,70,88)(H2,71,92)(H,72,76)(H,73,77)(H,74,89)(H,90,91)(H,94,95)/t31?,32?,33?,34-,39-,40-,41+,43-,44-,45+,46+,47-,48-,49-,50+,51-,52-,53+,54+,55+,56?,57+,58-,62-,63-,64+,65+,66+,69-/m0/s1
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n/an/a>7.00E+5n/an/an/an/an/an/a



Advanced Medicine, Inc.

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of peptidoglycan synthesis in Enterococcus faecalis using [14C]lysine radioligand


Bioorg Med Chem Lett 10: 2251-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00443-1
More data for this
Ligand-Target Pair
Cytochrome P450 11A1


(Rattus norvegicus)
BDBM50218279
PNG
(MOENOMYCIN)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](OP(O)(=O)OC[C@@H](OC\C=C(\C)CC\C=C\C(C)(C)CCC(=C)C\C=C(/C)CCC=C(C)C)C(O)=O)O[C@@H](C(N)=O)[C@@](C)(O)[C@@H]3OC(N)=O)O[C@H]2CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@@H]1O)C(=O)NC1=C(O)CCC1=O
Show InChI InChI=1S/C69H108N5O34P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(61(90)91)29-98-109(94,95)108-66-56(57(107-67(71)92)69(11,93)58(106-66)59(70)88)105-63-44(73-36(8)77)47(82)54(40(101-63)28-97-64-51(86)48(83)45(80)39(27-75)100-64)103-62-43(72-35(7)76)46(81)53(34(6)99-62)102-65-52(87)49(84)50(85)55(104-65)60(89)74-42-37(78)20-21-38(42)79/h13,15,18,23-24,34,39-41,43-58,62-66,75,78,80-87,93H,5,12,14,16-17,19-22,25-29H2,1-4,6-11H3,(H2,70,88)(H2,71,92)(H,72,76)(H,73,77)(H,74,89)(H,90,91)(H,94,95)/b24-13+,31-18+,32-23-/t34-,39-,40-,41+,43-,44-,45+,46+,47-,48-,49-,50+,51-,52-,53+,54+,55+,56-,57+,58-,62-,63-,64+,65+,66+,69-/m0/s1
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Advanced Medicine, Inc.

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of peptidoglycan synthesis in Enterococcus faecalis using [14C]lysine radioligand


Bioorg Med Chem Lett 10: 2251-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00443-1
More data for this
Ligand-Target Pair
Cytochrome P450 11A1


(Rattus norvegicus)
BDBM50218322
PNG
(CHEMBL2029021)
Show SMILES CC(C)CCCC(C)CCC(C)CCC(C)(C)CCCCC(C)CCO[C@H](COP(O)(=O)O[C@H]1O[C@@H](C(N)=O)[C@@](C)(O)[C@H](OC(N)=O)[C@@H]1O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@H]([C@H](O)[C@H](O)[C@@H]3O)C(N)=O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O)C(O)=O
Show InChI InChI=1S/C64H114N5O32P/c1-28(2)15-14-17-29(3)18-19-31(5)20-23-63(9,10)22-13-12-16-30(4)21-24-89-37(56(83)84)27-91-102(87,88)101-61-51(52(100-62(67)85)64(11,86)53(99-61)55(66)82)98-58-39(69-34(8)72)42(75)49(36(94-58)26-90-59-46(79)43(76)40(73)35(25-70)93-59)96-57-38(68-33(7)71)41(74)48(32(6)92-57)95-60-47(80)44(77)45(78)50(97-60)54(65)81/h28-32,35-53,57-61,70,73-80,86H,12-27H2,1-11H3,(H2,65,81)(H2,66,82)(H2,67,85)(H,68,71)(H,69,72)(H,83,84)(H,87,88)/t29?,30?,31?,32-,35-,36-,37+,38-,39-,40+,41+,42-,43-,44-,45+,46-,47-,48+,49+,50+,51-,52+,53-,57-,58-,59+,60+,61+,64-/m0/s1
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n/an/a>7.00E+5n/an/an/an/an/an/a



Advanced Medicine, Inc.

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of peptidoglycan synthesis in Enterococcus faecalis using [14C]lysine radioligand


Bioorg Med Chem Lett 10: 2251-4 (2000)


Article DOI: 10.1016/s0960-894x(00)00443-1
More data for this
Ligand-Target Pair