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Compile Data Set for Download or QSAR

Found 27 hits with Last Name = 'ait-mohand' and Initial = 's'   
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
PPYR1


(HUMAN)
BDBM50309856
PNG
((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C137H198N38O44S/c1-67(2)52-89(120(204)158-83(18-11-46-148-137(144)145)116(200)165-92(57-76-62-146-66-150-76)123(207)161-88(110(141)194)54-73-25-33-78(179)34-26-73)162-113(197)69(4)152-126(210)97(64-176)170-122(206)91(56-75-29-37-80(181)38-30-75)164-121(205)90(55-74-27-35-79(180)36-28-74)163-115(199)82(17-10-45-147-136(142)143)156-111(195)68(3)151-114(198)86(43-51-220-7)159-124(208)94(60-108(190)191)167-118(202)85(40-42-106(186)187)157-112(196)70(5)153-129(213)100-20-13-47-172(100)132(216)71(6)154-119(203)93(59-107(188)189)166-117(201)84(39-41-105(184)185)155-104(183)63-149-128(212)99-19-12-49-174(99)135(219)96(58-103(140)182)169-125(209)95(61-109(192)193)168-130(214)102-22-15-50-175(102)134(218)87(16-8-9-44-138)160-127(211)98(65-177)171-131(215)101-21-14-48-173(101)133(217)81(139)53-72-23-31-77(178)32-24-72/h23-38,62,66-71,81-102,176-181H,8-22,39-61,63-65,138-139H2,1-7H3,(H2,140,182)(H2,141,194)(H,146,150)(H,149,212)(H,151,198)(H,152,210)(H,153,213)(H,154,203)(H,155,183)(H,156,195)(H,157,196)(H,158,204)(H,159,208)(H,160,211)(H,161,207)(H,162,197)(H,163,199)(H,164,205)(H,165,200)(H,166,201)(H,167,202)(H,168,214)(H,169,209)(H,170,206)(H,171,215)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H4,142,143,147)(H4,144,145,148)/t68-,69-,70-,71-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.360n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]Pancreatic polypeptide from human neuropeptide Y4 receptor in human HEK293 cells after 40 mins


Bioorg Med Chem Lett 20: 950-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.068
BindingDB Entry DOI: 10.7270/Q2V9886H
More data for this
Ligand-Target Pair
Aminoglycoside acetyltransferase


(Enterococcus durans)
BDBM50193475
PNG
((3R)-3-{[2-({2-[({[(1S)-1-carbamoyl-4-[(diaminomet...)
Show SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C29H51N12O18P3S/c1-29(2,22(45)26(47)35-7-5-17(42)34-8-9-63-11-18(43)40-15(24(31)46)4-3-6-36-28(32)33)12-56-62(53,54)59-61(51,52)55-10-16-21(58-60(48,49)50)20(44)27(57-16)41-14-39-19-23(30)37-13-38-25(19)41/h13-16,20-22,27,44-45H,3-12H2,1-2H3,(H2,31,46)(H,34,42)(H,35,47)(H,40,43)(H,51,52)(H,53,54)(H2,30,37,38)(H4,32,33,36)(H2,48,49,50)/p-4/t15-,16+,20+,21+,22-,27+/m0/s1
KEGG

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.20n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecium AAC(6')Ii


J Med Chem 49: 5273-81 (2006)


Article DOI: 10.1021/jm060732n
BindingDB Entry DOI: 10.7270/Q2183789
More data for this
Ligand-Target Pair
Aminoglycoside acetyltransferase


(Enterococcus durans)
BDBM50193477
PNG
(3-((R)-4-(3-(2-(2-(((2R,3S,4R,5R,6R)-5-amino-6-((1...)
Show SMILES CC(C)(COC(=O)CC(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C28H50N6O14S/c1-28(2,11-46-18(39)8-17(37)38)25(44)26(45)33-4-3-15(35)32-5-6-49-10-16(36)34-9-14-21(41)22(42)19(31)27(47-14)48-24-13(30)7-12(29)20(40)23(24)43/h12-14,19-25,27,40-44H,3-11,29-31H2,1-2H3,(H,32,35)(H,33,45)(H,34,36)(H,37,38)/t12-,13+,14-,19-,20+,21-,22-,23-,24-,25+,27-/m1/s1
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.20n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecium AAC(6')Ii


J Med Chem 49: 5273-81 (2006)


Article DOI: 10.1021/jm060732n
BindingDB Entry DOI: 10.7270/Q2183789
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(HUMAN)
BDBM50309856
PNG
((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C137H198N38O44S/c1-67(2)52-89(120(204)158-83(18-11-46-148-137(144)145)116(200)165-92(57-76-62-146-66-150-76)123(207)161-88(110(141)194)54-73-25-33-78(179)34-26-73)162-113(197)69(4)152-126(210)97(64-176)170-122(206)91(56-75-29-37-80(181)38-30-75)164-121(205)90(55-74-27-35-79(180)36-28-74)163-115(199)82(17-10-45-147-136(142)143)156-111(195)68(3)151-114(198)86(43-51-220-7)159-124(208)94(60-108(190)191)167-118(202)85(40-42-106(186)187)157-112(196)70(5)153-129(213)100-20-13-47-172(100)132(216)71(6)154-119(203)93(59-107(188)189)166-117(201)84(39-41-105(184)185)155-104(183)63-149-128(212)99-19-12-49-174(99)135(219)96(58-103(140)182)169-125(209)95(61-109(192)193)168-130(214)102-22-15-50-175(102)134(218)87(16-8-9-44-138)160-127(211)98(65-177)171-131(215)101-21-14-48-173(101)133(217)81(139)53-72-23-31-77(178)32-24-72/h23-38,62,66-71,81-102,176-181H,8-22,39-61,63-65,138-139H2,1-7H3,(H2,140,182)(H2,141,194)(H,146,150)(H,149,212)(H,151,198)(H,152,210)(H,153,213)(H,154,203)(H,155,183)(H,156,195)(H,157,196)(H,158,204)(H,159,208)(H,160,211)(H,161,207)(H,162,197)(H,163,199)(H,164,205)(H,165,200)(H,166,201)(H,167,202)(H,168,214)(H,169,209)(H,170,206)(H,171,215)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H4,142,143,147)(H4,144,145,148)/t68-,69-,70-,71-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.10n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]NPY from human neuropeptide Y1 receptor expressed in human MCF7 cells after 40 mins


Bioorg Med Chem Lett 20: 950-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.068
BindingDB Entry DOI: 10.7270/Q2V9886H
More data for this
Ligand-Target Pair
Aminoglycoside acetyltransferase


(Enterococcus durans)
BDBM50193487
PNG
((3R)-3-[(2-{[2-({[(3-{[3-(dimethylamino)propyl]ami...)
Show SMILES CN(C)CCCNCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C31H57N10O17P3S/c1-31(2,26(45)29(46)36-11-7-21(42)35-12-14-62-16-22(43)34-10-5-8-33-9-6-13-40(3)4)17-55-61(52,53)58-60(50,51)54-15-20-25(57-59(47,48)49)24(44)30(56-20)41-19-39-23-27(32)37-18-38-28(23)41/h18-20,24-26,30,33,44-45H,5-17H2,1-4H3,(H,34,43)(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,32,37,38)(H2,47,48,49)/p-4/t20-,24-,25-,26+,30-/m1/s1
KEGG

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.40n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecium AAC(6')Ii


J Med Chem 49: 5273-81 (2006)


Article DOI: 10.1021/jm060732n
BindingDB Entry DOI: 10.7270/Q2183789
More data for this
Ligand-Target Pair
Aminoglycoside acetyltransferase


(Enterococcus durans)
BDBM50193484
PNG
(CID44414951 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...)
Show SMILES CO[C@H]1O[C@H](CNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H](O)[C@H]1N
Show InChI InChI=1S/C30H52N9O21P3S/c1-30(2,24(45)27(46)34-5-4-16(40)33-6-7-64-10-17(41)35-8-14-20(42)21(43)18(31)29(54-3)58-14)11-56-63(52,53)60-62(50,51)55-9-15-23(59-61(47,48)49)22(44)28(57-15)39-13-38-19-25(32)36-12-37-26(19)39/h12-15,18,20-24,28-29,42-45H,4-11,31H2,1-3H3,(H,33,40)(H,34,46)(H,35,41)(H,50,51)(H,52,53)(H2,32,36,37)(H2,47,48,49)/p-4/t14-,15-,18-,20-,21-,22-,23-,24+,28-,29+/m1/s1
KEGG

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.40n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecium AAC(6')Ii


J Med Chem 49: 5273-81 (2006)


Article DOI: 10.1021/jm060732n
BindingDB Entry DOI: 10.7270/Q2183789
More data for this
Ligand-Target Pair
Aminoglycoside acetyltransferase


(Enterococcus durans)
BDBM50193478
PNG
(CID44415032 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...)
Show SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCN1CCNCC1
Show InChI InChI=1S/C29H51N10O17P3S/c1-29(2,24(43)27(44)34-4-3-19(40)33-8-12-60-14-20(41)32-7-11-38-9-5-31-6-10-38)15-53-59(50,51)56-58(48,49)52-13-18-23(55-57(45,46)47)22(42)28(54-18)39-17-37-21-25(30)35-16-36-26(21)39/h16-18,22-24,28,31,42-43H,3-15H2,1-2H3,(H,32,41)(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,30,35,36)(H2,45,46,47)/p-4/t18-,22-,23-,24+,28-/m1/s1
KEGG

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.60n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecium AAC(6')Ii


J Med Chem 49: 5273-81 (2006)


Article DOI: 10.1021/jm060732n
BindingDB Entry DOI: 10.7270/Q2183789
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(HUMAN)
BDBM50309855
PNG
((3S,6S,9S,12S,15S,18S)-1-((S)-1-((S)-4-amino-2-((2...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C57H90N16O13/c1-7-31(5)45(59)52(82)70-41(29-44(58)76)54(84)73-25-11-14-43(73)51(81)72-46(32(6)8-2)53(83)69-40(27-33-15-19-35(74)20-16-33)50(80)67-37(12-9-23-64-56(60)61)47(77)68-39(26-30(3)4)49(79)66-38(13-10-24-65-57(62)63)48(78)71-42(55(85)86)28-34-17-21-36(75)22-18-34/h15-22,30-32,37-43,45-46,74-75H,7-14,23-29,59H2,1-6H3,(H2,58,76)(H,66,79)(H,67,80)(H,68,77)(H,69,83)(H,70,82)(H,71,78)(H,72,81)(H,85,86)(H4,60,61,64)(H4,62,63,65)/t31-,32-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]NPY from human neuropeptide Y1 receptor expressed in human MCF7 cells after 40 mins


Bioorg Med Chem Lett 20: 950-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.068
BindingDB Entry DOI: 10.7270/Q2V9886H
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(HUMAN)
BDBM50309856
PNG
((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C137H198N38O44S/c1-67(2)52-89(120(204)158-83(18-11-46-148-137(144)145)116(200)165-92(57-76-62-146-66-150-76)123(207)161-88(110(141)194)54-73-25-33-78(179)34-26-73)162-113(197)69(4)152-126(210)97(64-176)170-122(206)91(56-75-29-37-80(181)38-30-75)164-121(205)90(55-74-27-35-79(180)36-28-74)163-115(199)82(17-10-45-147-136(142)143)156-111(195)68(3)151-114(198)86(43-51-220-7)159-124(208)94(60-108(190)191)167-118(202)85(40-42-106(186)187)157-112(196)70(5)153-129(213)100-20-13-47-172(100)132(216)71(6)154-119(203)93(59-107(188)189)166-117(201)84(39-41-105(184)185)155-104(183)63-149-128(212)99-19-12-49-174(99)135(219)96(58-103(140)182)169-125(209)95(61-109(192)193)168-130(214)102-22-15-50-175(102)134(218)87(16-8-9-44-138)160-127(211)98(65-177)171-131(215)101-21-14-48-173(101)133(217)81(139)53-72-23-31-77(178)32-24-72/h23-38,62,66-71,81-102,176-181H,8-22,39-61,63-65,138-139H2,1-7H3,(H2,140,182)(H2,141,194)(H,146,150)(H,149,212)(H,151,198)(H,152,210)(H,153,213)(H,154,203)(H,155,183)(H,156,195)(H,157,196)(H,158,204)(H,159,208)(H,160,211)(H,161,207)(H,162,197)(H,163,199)(H,164,205)(H,165,200)(H,166,201)(H,167,202)(H,168,214)(H,169,209)(H,170,206)(H,171,215)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H4,142,143,147)(H4,144,145,148)/t68-,69-,70-,71-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.10n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human neuropeptide Y2 receptor expressed in human SK-N-BE2 cells after 40 mins


Bioorg Med Chem Lett 20: 950-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.068
BindingDB Entry DOI: 10.7270/Q2V9886H
More data for this
Ligand-Target Pair
PPYR1


(HUMAN)
BDBM50309855
PNG
((3S,6S,9S,12S,15S,18S)-1-((S)-1-((S)-4-amino-2-((2...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C57H90N16O13/c1-7-31(5)45(59)52(82)70-41(29-44(58)76)54(84)73-25-11-14-43(73)51(81)72-46(32(6)8-2)53(83)69-40(27-33-15-19-35(74)20-16-33)50(80)67-37(12-9-23-64-56(60)61)47(77)68-39(26-30(3)4)49(79)66-38(13-10-24-65-57(62)63)48(78)71-42(55(85)86)28-34-17-21-36(75)22-18-34/h15-22,30-32,37-43,45-46,74-75H,7-14,23-29,59H2,1-6H3,(H2,58,76)(H,66,79)(H,67,80)(H,68,77)(H,69,83)(H,70,82)(H,71,78)(H,72,81)(H,85,86)(H4,60,61,64)(H4,62,63,65)/t31-,32-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1
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5.80n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]Pancreatic polypeptide from human neuropeptide Y4 receptor in human HEK293 cells after 40 mins


Bioorg Med Chem Lett 20: 950-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.068
BindingDB Entry DOI: 10.7270/Q2V9886H
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(HUMAN)
BDBM50309860
PNG
((3S,6S,9S,12S,15S,18S)-1-((S)-1-((S)-4-amino-2-((2...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C57H91N17O13/c1-5-32(4)46(60)53(84)72-42(30-45(59)77)54(85)74-26-10-14-44(74)52(83)69-37(11-6-7-23-58)47(78)71-41(28-33-15-19-35(75)20-16-33)51(82)68-38(12-8-24-65-56(61)62)48(79)70-40(27-31(2)3)50(81)67-39(13-9-25-66-57(63)64)49(80)73-43(55(86)87)29-34-17-21-36(76)22-18-34/h15-22,31-32,37-44,46,75-76H,5-14,23-30,58,60H2,1-4H3,(H2,59,77)(H,67,81)(H,68,82)(H,69,83)(H,70,79)(H,71,78)(H,72,84)(H,73,80)(H,86,87)(H4,61,62,65)(H4,63,64,66)/t32-,37-,38-,39-,40-,41-,42-,43-,44-,46-/m0/s1
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7n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]NPY from human neuropeptide Y1 receptor expressed in human MCF7 cells after 40 mins


Bioorg Med Chem Lett 20: 950-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.068
BindingDB Entry DOI: 10.7270/Q2V9886H
More data for this
Ligand-Target Pair
Aminoglycoside acetyltransferase


(Enterococcus durans)
BDBM50193488
PNG
(CID44415033 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...)
Show SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCN1CCNCC1
Show InChI InChI=1S/C30H53N10O17P3S/c1-30(2,25(44)28(45)35-6-4-20(41)34-9-13-61-15-21(42)33-5-3-10-39-11-7-32-8-12-39)16-54-60(51,52)57-59(49,50)53-14-19-24(56-58(46,47)48)23(43)29(55-19)40-18-38-22-26(31)36-17-37-27(22)40/h17-19,23-25,29,32,43-44H,3-16H2,1-2H3,(H,33,42)(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,31,36,37)(H2,46,47,48)/p-4/t19-,23-,24-,25+,29-/m1/s1
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7.40n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecium AAC(6')Ii


J Med Chem 49: 5273-81 (2006)


Article DOI: 10.1021/jm060732n
BindingDB Entry DOI: 10.7270/Q2183789
More data for this
Ligand-Target Pair
Aminoglycoside acetyltransferase


(Enterococcus durans)
BDBM50193474
PNG
((R)-4-(3-(2-(2-(((2R,3S,4R,5R,6R)-5-amino-6-((1R,2...)
Show SMILES CC(=O)CC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C29H52N6O13S/c1-13(36)8-19(39)46-12-29(2,3)26(44)27(45)34-5-4-17(37)33-6-7-49-11-18(38)35-10-16-22(41)23(42)20(32)28(47-16)48-25-15(31)9-14(30)21(40)24(25)43/h14-16,20-26,28,40-44H,4-12,30-32H2,1-3H3,(H,33,37)(H,34,45)(H,35,38)/t14-,15+,16-,20-,21+,22-,23-,24-,25-,26+,28-/m1/s1
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11n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecium AAC(6')Ii


J Med Chem 49: 5273-81 (2006)


Article DOI: 10.1021/jm060732n
BindingDB Entry DOI: 10.7270/Q2183789
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(HUMAN)
BDBM50309855
PNG
((3S,6S,9S,12S,15S,18S)-1-((S)-1-((S)-4-amino-2-((2...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C57H90N16O13/c1-7-31(5)45(59)52(82)70-41(29-44(58)76)54(84)73-25-11-14-43(73)51(81)72-46(32(6)8-2)53(83)69-40(27-33-15-19-35(74)20-16-33)50(80)67-37(12-9-23-64-56(60)61)47(77)68-39(26-30(3)4)49(79)66-38(13-10-24-65-57(62)63)48(78)71-42(55(85)86)28-34-17-21-36(75)22-18-34/h15-22,30-32,37-43,45-46,74-75H,7-14,23-29,59H2,1-6H3,(H2,58,76)(H,66,79)(H,67,80)(H,68,77)(H,69,83)(H,70,82)(H,71,78)(H,72,81)(H,85,86)(H4,60,61,64)(H4,62,63,65)/t31-,32-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1
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11.3n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human neuropeptide Y2 receptor expressed in human SK-N-BE2 cells after 40 mins


Bioorg Med Chem Lett 20: 950-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.068
BindingDB Entry DOI: 10.7270/Q2V9886H
More data for this
Ligand-Target Pair
Aminoglycoside acetyltransferase


(Enterococcus durans)
BDBM50193480
PNG
((R)-4-(3-(2-(2-(((2R,3S,4R,5R,6R)-5-amino-6-((1R,2...)
Show SMILES CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C25H49N6O14PS/c1-25(2,10-43-46(40,41)42)22(38)23(39)30-4-3-14(32)29-5-6-47-9-15(33)31-8-13-18(35)19(36)16(28)24(44-13)45-21-12(27)7-11(26)17(34)20(21)37/h11-13,16-22,24,34-38H,3-10,26-28H2,1-2H3,(H,29,32)(H,30,39)(H,31,33)(H2,40,41,42)/t11-,12+,13-,16-,17+,18-,19-,20-,21-,22+,24-/m1/s1
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12n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecium AAC(6')Ii


J Med Chem 49: 5273-81 (2006)


Article DOI: 10.1021/jm060732n
BindingDB Entry DOI: 10.7270/Q2183789
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(HUMAN)
BDBM50309855
PNG
((3S,6S,9S,12S,15S,18S)-1-((S)-1-((S)-4-amino-2-((2...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C57H90N16O13/c1-7-31(5)45(59)52(82)70-41(29-44(58)76)54(84)73-25-11-14-43(73)51(81)72-46(32(6)8-2)53(83)69-40(27-33-15-19-35(74)20-16-33)50(80)67-37(12-9-23-64-56(60)61)47(77)68-39(26-30(3)4)49(79)66-38(13-10-24-65-57(62)63)48(78)71-42(55(85)86)28-34-17-21-36(75)22-18-34/h15-22,30-32,37-43,45-46,74-75H,7-14,23-29,59H2,1-6H3,(H2,58,76)(H,66,79)(H,67,80)(H,68,77)(H,69,83)(H,70,82)(H,71,78)(H,72,81)(H,85,86)(H4,60,61,64)(H4,62,63,65)/t31-,32-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1
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39n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]NPY from human neuropeptide Y1 receptor expressed in human MCF7 cells after 40 mins


Bioorg Med Chem Lett 20: 950-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.068
BindingDB Entry DOI: 10.7270/Q2V9886H
More data for this
Ligand-Target Pair
Aminoglycoside acetyltransferase


(Enterococcus durans)
BDBM50193476
PNG
(CID44415023 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...)
Show SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C36H64N11O23P3S/c1-36(2,12-65-73(62,63)70-72(60,61)64-11-18-29(69-71(57,58)59)27(54)34(66-18)47-14-46-22-31(40)44-13-45-32(22)47)30(55)33(56)42-5-3-19(48)41-6-8-74-7-4-20(49)43-10-17-24(51)25(52)21(39)35(67-17)68-28-16(38)9-15(37)23(50)26(28)53/h13-18,21,23-30,34-35,50-55H,3-12,37-39H2,1-2H3,(H,41,48)(H,42,56)(H,43,49)(H,60,61)(H,62,63)(H2,40,44,45)(H2,57,58,59)/p-4/t15-,16+,17-,18-,21-,23+,24-,25-,26-,27-,28-,29-,30+,34-,35-/m1/s1
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43n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecium AAC(6')Ii


J Med Chem 49: 5273-81 (2006)


Article DOI: 10.1021/jm060732n
BindingDB Entry DOI: 10.7270/Q2183789
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(HUMAN)
BDBM50309857
PNG
(2,2',2''-(10-((6S,9S,12S,15S,18S)-1-amino-18-((S)-...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C73H117N21O20/c1-5-44(4)62(75)69(111)88-54(38-57(74)97)70(112)94-26-10-14-56(94)68(110)85-49(11-6-7-23-80-58(98)39-90-27-29-91(40-59(99)100)31-33-93(42-61(103)104)34-32-92(30-28-90)41-60(101)102)63(105)87-53(36-45-15-19-47(95)20-16-45)67(109)84-50(12-8-24-81-72(76)77)64(106)86-52(35-43(2)3)66(108)83-51(13-9-25-82-73(78)79)65(107)89-55(71(113)114)37-46-17-21-48(96)22-18-46/h15-22,43-44,49-56,62,95-96H,5-14,23-42,75H2,1-4H3,(H2,74,97)(H,80,98)(H,83,108)(H,84,109)(H,85,110)(H,86,106)(H,87,105)(H,88,111)(H,89,107)(H,99,100)(H,101,102)(H,103,104)(H,113,114)(H4,76,77,81)(H4,78,79,82)/t44-,49-,50-,51-,52-,53-,54-,55-,56-,62-/m0/s1
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63n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]NPY from human neuropeptide Y1 receptor expressed in human MCF7 cells after 40 mins


Bioorg Med Chem Lett 20: 950-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.068
BindingDB Entry DOI: 10.7270/Q2V9886H
More data for this
Ligand-Target Pair
Aminoglycoside acetyltransferase


(Enterococcus durans)
BDBM50193486
PNG
(CID44415022 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...)
Show SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C35H62N11O23P3S/c1-35(2,11-64-72(61,62)69-71(59,60)63-9-17-28(68-70(56,57)58)26(53)33(65-17)46-13-45-21-30(39)43-12-44-31(21)46)29(54)32(55)41-4-3-18(47)40-5-6-73-10-19(48)42-8-16-23(50)24(51)20(38)34(66-16)67-27-15(37)7-14(36)22(49)25(27)52/h12-17,20,22-29,33-34,49-54H,3-11,36-38H2,1-2H3,(H,40,47)(H,41,55)(H,42,48)(H,59,60)(H,61,62)(H2,39,43,44)(H2,56,57,58)/p-4/t14-,15+,16-,17-,20-,22+,23-,24-,25-,26-,27-,28-,29+,33-,34-/m1/s1
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76n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecium AAC(6')Ii


J Med Chem 49: 5273-81 (2006)


Article DOI: 10.1021/jm060732n
BindingDB Entry DOI: 10.7270/Q2183789
More data for this
Ligand-Target Pair
Aminoglycoside acetyltransferase


(Enterococcus durans)
BDBM50193482
PNG
(CID44414946 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...)
Show SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C41H72N11O28P3S/c1-41(2,12-73-83(70,71)80-82(68,69)72-10-19-33(79-81(65,66)67)30(62)38(74-19)52-14-51-23-35(45)49-13-50-36(23)52)34(63)37(64)47-4-3-20(54)46-5-6-84-11-21(55)48-8-17-25(57)27(59)28(60)40(75-17)78-32-16(43)7-15(42)31(29(32)61)77-39-26(58)22(44)24(56)18(9-53)76-39/h13-19,22,24-34,38-40,53,56-63H,3-12,42-44H2,1-2H3,(H,46,54)(H,47,64)(H,48,55)(H,68,69)(H,70,71)(H2,45,49,50)(H2,65,66,67)/p-4/t15-,16+,17-,18-,19-,22+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34+,38-,39-,40-/m1/s1
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110n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecium AAC(6')Ii


J Med Chem 49: 5273-81 (2006)


Article DOI: 10.1021/jm060732n
BindingDB Entry DOI: 10.7270/Q2183789
More data for this
Ligand-Target Pair
Aminoglycoside acetyltransferase


(Enterococcus durans)
BDBM50193479
PNG
(CID44414949 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...)
Show SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C46H80N11O32P3S/c1-46(2,13-80-92(77,78)89-91(75,76)79-11-21-36(88-90(72,73)74)33(69)42(81-21)57-15-56-25-39(50)54-14-55-40(25)57)38(70)41(71)52-4-3-22(60)51-5-6-93-12-23(61)53-8-18-26(62)29(65)24(49)43(82-18)85-34-16(47)7-17(48)35(32(34)68)86-45-37(30(66)27(63)19(9-58)84-45)87-44-31(67)28(64)20(10-59)83-44/h14-21,24,26-38,42-45,58-59,62-70H,3-13,47-49H2,1-2H3,(H,51,60)(H,52,71)(H,53,61)(H,75,76)(H,77,78)(H2,50,54,55)(H2,72,73,74)/p-4/t16-,17+,18+,19+,20+,21+,24+,26+,27+,28+,29+,30-,31+,32-,33+,34+,35-,36+,37+,38-,42+,43+,44-,45+/m0/s1
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119n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecium AAC(6')Ii


J Med Chem 49: 5273-81 (2006)


Article DOI: 10.1021/jm060732n
BindingDB Entry DOI: 10.7270/Q2183789
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(HUMAN)
BDBM50309859
PNG
((3S,6S,9S,12S,15S,18S)-1-((S)-1-((S)-6-amino-2-((2...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C59H96N16O12/c1-7-34(5)47(61)54(83)70-42(14-9-10-26-60)56(85)75-29-13-17-46(75)53(82)74-48(35(6)8-2)55(84)72-44(31-36-18-22-38(76)23-19-36)52(81)69-40(15-11-27-66-58(62)63)49(78)71-43(30-33(3)4)51(80)68-41(16-12-28-67-59(64)65)50(79)73-45(57(86)87)32-37-20-24-39(77)25-21-37/h18-25,33-35,40-48,76-77H,7-17,26-32,60-61H2,1-6H3,(H,68,80)(H,69,81)(H,70,83)(H,71,78)(H,72,84)(H,73,79)(H,74,82)(H,86,87)(H4,62,63,66)(H4,64,65,67)/t34-,35-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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128n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]NPY from human neuropeptide Y1 receptor expressed in human MCF7 cells after 40 mins


Bioorg Med Chem Lett 20: 950-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.068
BindingDB Entry DOI: 10.7270/Q2V9886H
More data for this
Ligand-Target Pair
Aminoglycoside acetyltransferase


(Enterococcus durans)
BDBM50193485
PNG
((3R)-3-{[2-({2-[({[(5S)-5-acetamido-6-methoxy-6-ox...)
Show SMILES COC(=O)[C@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)NC(C)=O
Show InChI InChI=1S/C32H54N9O20P3S/c1-18(42)40-19(31(48)56-4)7-5-6-9-34-22(44)14-65-12-11-35-21(43)8-10-36-29(47)26(46)32(2,3)15-58-64(54,55)61-63(52,53)57-13-20-25(60-62(49,50)51)24(45)30(59-20)41-17-39-23-27(33)37-16-38-28(23)41/h16-17,19-20,24-26,30,45-46H,5-15H2,1-4H3,(H,34,44)(H,35,43)(H,36,47)(H,40,42)(H,52,53)(H,54,55)(H2,33,37,38)(H2,49,50,51)/p-4/t19-,20+,24+,25+,26-,30+/m0/s1
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130n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecium AAC(6')Ii


J Med Chem 49: 5273-81 (2006)


Article DOI: 10.1021/jm060732n
BindingDB Entry DOI: 10.7270/Q2183789
More data for this
Ligand-Target Pair
Aminoglycoside acetyltransferase


(Enterococcus durans)
BDBM50193483
PNG
(CID44415024 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...)
Show SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C37H66N11O23P3S/c1-37(2,13-66-74(63,64)71-73(61,62)65-12-19-30(70-72(58,59)60)28(55)35(67-19)48-15-47-23-32(41)45-14-46-33(23)48)31(56)34(57)43-6-5-21(50)42-7-9-75-8-3-4-20(49)44-11-18-25(52)26(53)22(40)36(68-18)69-29-17(39)10-16(38)24(51)27(29)54/h14-19,22,24-31,35-36,51-56H,3-13,38-40H2,1-2H3,(H,42,50)(H,43,57)(H,44,49)(H,61,62)(H,63,64)(H2,41,45,46)(H2,58,59,60)/p-4/t16-,17+,18-,19-,22-,24+,25-,26-,27-,28-,29-,30-,31+,35-,36-/m1/s1
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161n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecium AAC(6')Ii


J Med Chem 49: 5273-81 (2006)


Article DOI: 10.1021/jm060732n
BindingDB Entry DOI: 10.7270/Q2183789
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(HUMAN)
BDBM50309854
PNG
((3S,6S,9S,12S,15S,18S)-1-((S)-1-((S)-2-((2S,3S)-2-...)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C75H119N21O21/c1-6-45(4)64(84-46(5)97)71(114)90-56(39-59(76)100)72(115)96-27-11-15-58(96)70(113)87-51(12-7-8-24-81-60(101)40-92-28-30-93(41-61(102)103)32-34-95(43-63(106)107)35-33-94(31-29-92)42-62(104)105)65(108)89-55(37-47-16-20-49(98)21-17-47)69(112)86-52(13-9-25-82-74(77)78)66(109)88-54(36-44(2)3)68(111)85-53(14-10-26-83-75(79)80)67(110)91-57(73(116)117)38-48-18-22-50(99)23-19-48/h16-23,44-45,51-58,64,98-99H,6-15,24-43H2,1-5H3,(H2,76,100)(H,81,101)(H,84,97)(H,85,111)(H,86,112)(H,87,113)(H,88,109)(H,89,108)(H,90,114)(H,91,110)(H,102,103)(H,104,105)(H,106,107)(H,116,117)(H4,77,78,82)(H4,79,80,83)/t45-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1
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275n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]NPY from human neuropeptide Y1 receptor expressed in human MCF7 cells after 40 mins


Bioorg Med Chem Lett 20: 950-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.068
BindingDB Entry DOI: 10.7270/Q2V9886H
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(HUMAN)
BDBM50309858
PNG
(8-{2-[4-({[(5S)-5-{[(2S)-1-[(2S)-2-[(2S,3S)-2-amin...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)NCCCCCCCC(O)=O)CCN(CC(=O)NCCCCCCCC(O)=O)CCN(CC(=O)NCCCCCCCC(O)=O)CC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C97H162N24O23/c1-5-65(4)86(99)93(141)115-75(59-78(98)124)94(142)121-47-25-29-77(121)92(140)112-70(87(135)114-74(57-66-33-37-68(122)38-34-66)91(139)111-71(27-23-45-108-96(100)101)88(136)113-73(56-64(2)3)90(138)110-72(28-24-46-109-97(102)103)89(137)116-76(95(143)144)58-67-35-39-69(123)40-36-67)26-18-22-44-107-82(128)63-120-54-52-118(61-80(126)105-42-20-13-7-10-16-31-84(131)132)50-48-117(60-79(125)104-41-19-12-6-9-15-30-83(129)130)49-51-119(53-55-120)62-81(127)106-43-21-14-8-11-17-32-85(133)134/h33-40,64-65,70-77,86,122-123H,5-32,41-63,99H2,1-4H3,(H2,98,124)(H,104,125)(H,105,126)(H,106,127)(H,107,128)(H,110,138)(H,111,139)(H,112,140)(H,113,136)(H,114,135)(H,115,141)(H,116,137)(H,129,130)(H,131,132)(H,133,134)(H,143,144)(H4,100,101,108)(H4,102,103,109)/t65-,70-,71-,72-,73-,74-,75-,76-,77-,86-/m0/s1
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4.51E+3n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]NPY from human neuropeptide Y1 receptor expressed in human MCF7 cells after 40 mins


Bioorg Med Chem Lett 20: 950-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.068
BindingDB Entry DOI: 10.7270/Q2V9886H
More data for this
Ligand-Target Pair
Aminoglycoside acetyltransferase


(Enterococcus durans)
BDBM50193481
PNG
(CID44414945 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...)
Show SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCCCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C38H68N11O23P3S/c1-38(2,14-67-75(64,65)72-74(62,63)66-13-20-31(71-73(59,60)61)29(56)36(68-20)49-16-48-24-33(42)46-15-47-34(24)49)32(57)35(58)44-7-6-22(51)43-8-10-76-9-4-3-5-21(50)45-12-19-26(53)27(54)23(41)37(69-19)70-30-18(40)11-17(39)25(52)28(30)55/h15-20,23,25-32,36-37,52-57H,3-14,39-41H2,1-2H3,(H,43,51)(H,44,58)(H,45,50)(H,62,63)(H,64,65)(H2,42,46,47)(H2,59,60,61)/p-4/t17-,18+,19-,20-,23-,25+,26-,27-,28-,29-,30-,31-,32+,36-,37-/m1/s1
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8.00E+3n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecium AAC(6')Ii


J Med Chem 49: 5273-81 (2006)


Article DOI: 10.1021/jm060732n
BindingDB Entry DOI: 10.7270/Q2183789
More data for this
Ligand-Target Pair