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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with Target = 'Nicotinic Alpha-Bungarotoxin' AND taxid = 8616   
Target
(Institution)
LigandTarget
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
Nicotinic Alpha-Bungarotoxin


(Bungarus multicinctus)
BDBM50121739
PNG
(Bungarotoxin Neuronal | Bungarotoxin,Alpha | CHEMB...)
Show SMILES C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@H](CC(=C)C=O)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12
Show InChI InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1
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0.230n/an/an/an/an/an/an/an/a



McGill University

Curated by PDSP Ki Database




J Neurochem 67: 145-54 (1996)

More data for this
Ligand-Target Pair
Nicotinic Alpha-Bungarotoxin


(Bungarus multicinctus)
BDBM50121739
PNG
(Bungarotoxin Neuronal | Bungarotoxin,Alpha | CHEMB...)
Show SMILES C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@H](CC(=C)C=O)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12
Show InChI InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1
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0.350n/an/an/an/an/an/an/an/a



McGill University

Curated by PDSP Ki Database




J Neurochem 67: 145-54 (1996)

More data for this
Ligand-Target Pair
Nicotinic Alpha-Bungarotoxin


(Bungarus multicinctus)
BDBM50054820
PNG
(Methyllycaconitine | [(1S,4S,5R,6S,8R,9R,13S,16S,1...)
Show SMILES CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CC[C@H](OC)[C@@]34C5C[C@H]6[C@H](OC)C5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)C23)C14
Show InChI InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,14,21-22,24-25,27-30,33,40-41,43-44H,7,12-13,15-18H2,1-6H3/t21-,22?,24+,25+,27?,28+,29?,30+,33?,34+,35-,36+,37+/m1/s1
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3.10n/an/an/an/an/an/an/an/a



McGill University

Curated by PDSP Ki Database




J Neurochem 67: 145-54 (1996)

More data for this
Ligand-Target Pair
Nicotinic Alpha-Bungarotoxin


(Bungarus multicinctus)
BDBM50054820
PNG
(Methyllycaconitine | [(1S,4S,5R,6S,8R,9R,13S,16S,1...)
Show SMILES CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CC[C@H](OC)[C@@]34C5C[C@H]6[C@H](OC)C5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)C23)C14
Show InChI InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,14,21-22,24-25,27-30,33,40-41,43-44H,7,12-13,15-18H2,1-6H3/t21-,22?,24+,25+,27?,28+,29?,30+,33?,34+,35-,36+,37+/m1/s1
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7.90n/an/an/an/an/an/an/an/a



McGill University

Curated by PDSP Ki Database




J Neurochem 67: 145-54 (1996)

More data for this
Ligand-Target Pair
Nicotinic Alpha-Bungarotoxin


(Bungarus multicinctus)
BDBM50061567
PNG
(1,1-Dimethyl-4-phenyl-piperazin-1-ium | CHEMBL1347...)
Show SMILES C[N+]1(C)CCN(CC1)c1ccccc1
Show InChI InChI=1S/C12H19N2/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/q+1
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670n/an/an/an/an/an/an/an/a



McGill University

Curated by PDSP Ki Database




J Neurochem 67: 145-54 (1996)

More data for this
Ligand-Target Pair
Nicotinic Alpha-Bungarotoxin


(Bungarus multicinctus)
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
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900n/an/an/an/an/an/an/an/a



McGill University

Curated by PDSP Ki Database




J Neurochem 67: 145-54 (1996)

More data for this
Ligand-Target Pair
Nicotinic Alpha-Bungarotoxin


(Bungarus multicinctus)
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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PubMed
1.00E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 25: 871-80 (2001)

More data for this
Ligand-Target Pair
Nicotinic Alpha-Bungarotoxin


(Bungarus multicinctus)
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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PubMed
1.00E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 25: 871-80 (2001)

More data for this
Ligand-Target Pair
Nicotinic Alpha-Bungarotoxin


(Bungarus multicinctus)
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
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PubMed
1.70E+3n/an/an/an/an/an/an/an/a



McGill University

Curated by PDSP Ki Database




J Neurochem 67: 145-54 (1996)

More data for this
Ligand-Target Pair
Nicotinic Alpha-Bungarotoxin


(Bungarus multicinctus)
BDBM50107863
PNG
((-)-cytisine | (1R,9R)-7,11-diazatricyclo[7.3.1.0~...)
Show SMILES O=c1cccc2[C@H]3CNC[C@@H](C3)Cn12
Show InChI InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2
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1.80E+3n/an/an/an/an/an/an/an/a



McGill University

Curated by PDSP Ki Database




J Neurochem 67: 145-54 (1996)

More data for this
Ligand-Target Pair
Nicotinic Alpha-Bungarotoxin


(Bungarus multicinctus)
BDBM50079455
PNG
(CHEMBL46486 | TETRAMETHYLAMMONIUM | tetramethylamm...)
Show SMILES C[N+](C)(C)C
Show InChI InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1
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2.40E+3n/an/an/an/an/an/an/an/a



McGill University

Curated by PDSP Ki Database




J Neurochem 67: 145-54 (1996)

More data for this
Ligand-Target Pair
Nicotinic Alpha-Bungarotoxin


(Bungarus multicinctus)
BDBM81458
PNG
(CAS_57-94-3 | NSC_6000 | d-Tubocurarine)
Show SMILES COc1cc2CC[N+](C)(C)C3Cc4ccc(O)c(Oc5cc6C(Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4
Show InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1
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5.60E+3n/an/an/an/an/an/an/an/a



McGill University

Curated by PDSP Ki Database




J Neurochem 67: 145-54 (1996)

More data for this
Ligand-Target Pair
Nicotinic Alpha-Bungarotoxin


(Bungarus multicinctus)
BDBM50004656
PNG
((2-Carbamoyloxy-ethyl)-trimethyl-ammonium | (2-Car...)
Show SMILES C[N+](C)(C)CCOC(N)=O
Show InChI InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1
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9.30E+3n/an/an/an/an/an/an/an/a



McGill University

Curated by PDSP Ki Database




J Neurochem 67: 145-54 (1996)

More data for this
Ligand-Target Pair
Nicotinic Alpha-Bungarotoxin


(Bungarus multicinctus)
BDBM50149890
PNG
(CHEMBL9324 | tetraethylammonium)
Show SMILES CC[N+](CC)(CC)CC
Show InChI InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1
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>1.00E+4n/an/an/an/an/an/an/an/a



McGill University

Curated by PDSP Ki Database




J Neurochem 67: 145-54 (1996)

More data for this
Ligand-Target Pair