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PubMed code 1987453

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
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
n-AChR


(RAT)
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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1.20n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




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Ligand-Target Pair
n-AChR


(RAT)
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
8.90n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




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Ligand-Target Pair
n-AChR


(RAT)
BDBM50061562
PNG
((12R,13aR)-12-Methoxy-1,4,5,6,9,11,12,13-octahydro...)
Show SMILES CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1
Show InChI InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13-,16-/m1/s1
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57.4n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




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Ligand-Target Pair
n-AChR


(RAT)
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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600n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




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Ligand-Target Pair
n-AChR


(RAT)
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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2.00E+3n/an/an/an/an/an/an/an/a



Georgetown University

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Ligand-Target Pair
n-AChR


(RAT)
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




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Ligand-Target Pair
n-AChR


(RAT)
BDBM10608
PNG
((-)-physostigmine | (3aS)-1,3a,8-trimethyl-1H,2H,3...)
Show SMILES CNC(=O)Oc1ccc2N(C)C3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13?,15-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




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Ligand-Target Pair
n-AChR


(RAT)
BDBM50061565
PNG
((+)Methyl-(2,3,3-trimethyl-bicyclo[2.2.1]hept-2-yl...)
Show SMILES CNC1(C)C2CCC(C2)C1(C)C
Show InChI InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




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Ligand-Target Pair
n-AChR


(RAT)
BDBM81888
PNG
(CAS_8063-06-7 | Curare | NSC_411885)
Show SMILES COc1cc2CC[N+](C)(C)C3Cc4ccc(O)c(Oc5cc6C(Cc7ccc(Oc(c1O)c23)cc7)[N+](C)(C)CCc6cc5OC)c4
Show InChI InChI=1S/C38H42N2O6/c1-39(2)15-13-25-20-33(43-5)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(44-6)37(38)42)14-16-40(3,4)30(36)18-24-9-12-31(41)32(19-24)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2
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>1.00E+4n/an/an/an/an/an/an/an/a



Georgetown University

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Ligand-Target Pair
n-AChR


(RAT)
BDBM50022772
PNG
(CHEMBL1025 | Diisopropoxyphosphoryl fluoride | Dii...)
Show SMILES CC(C)OP(F)(=O)OC(C)C
Show InChI InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




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More data for this
Ligand-Target Pair
* indicates data uncertainty>20%