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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Neuronal acetylcholine receptor' and Ligand = 'BDBM86309'   
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
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86309
PNG
(CAS_21019-30-7 | Methyllycaconitine | NSC_5311278)
Show SMILES CCN1CC2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14 |TLB:1:2:28:44.42,1:2:23.24.25:47,4:47:48:36.29.35,23:4:28:44.42,25:28:2.3.4:44.42,38:36:47.44:48,37:36:47.44:48,45:44:2.3.4:28,43:42:2.3.4:28,THB:2:48:47.44:36.29.35,42:48:23.24.25:47,36:42:2.3.4:28,30:29:47.44:48,29:28:2.3.4:44.42,33:32:36.38.39:30.29,45:44:48:36.29.35,26:25:47:2.3.48,5:4:28:44.42,(5.58,4.18,;4.03,3.67,;2.52,2.79,;2.59,.56,;1.98,-.55,;1.93,-2.19,;2.56,-3.67,;4.07,-4.23,;5.58,-3.65,;4.27,-5.76,;3.07,-6.74,;3.32,-8.26,;4.76,-8.8,;5.95,-7.83,;5.71,-6.31,;6.9,-5.33,;8.39,-5.72,;9.3,-7.02,;9.22,-4.43,;8.24,-3.24,;8.64,-1.75,;6.81,-3.79,;5.89,-2.31,;3.31,.22,;3.31,1.76,;1.98,2.53,;2.34,4.26,;2.78,5.82,;.65,1.76,;-.46,2.76,;-.27,4.29,;-1.66,4.95,;-2.72,3.83,;-4.4,3.79,;-6.02,3.54,;-1.98,2.48,;-2.7,1.12,;-3.96,.07,;-4.18,1.83,;-4.04,4.66,;-5.38,5.7,;-5.73,7.25,;-2.08,-.3,;-2.98,-1.63,;-.59,-.69,;-1.08,-2.25,;-1.69,-3.73,;.65,.22,;.65,2.85,)|
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
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1.39n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 312: 619-26 (2005)


Article DOI: 10.1124/jpet.104.075069
BindingDB Entry DOI: 10.7270/Q2BK19XS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86309
PNG
(CAS_21019-30-7 | Methyllycaconitine | NSC_5311278)
Show SMILES CCN1CC2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14 |TLB:1:2:28:44.42,1:2:23.24.25:47,4:47:48:36.29.35,23:4:28:44.42,25:28:2.3.4:44.42,38:36:47.44:48,37:36:47.44:48,45:44:2.3.4:28,43:42:2.3.4:28,THB:2:48:47.44:36.29.35,42:48:23.24.25:47,36:42:2.3.4:28,30:29:47.44:48,29:28:2.3.4:44.42,33:32:36.38.39:30.29,45:44:48:36.29.35,26:25:47:2.3.48,5:4:28:44.42,(5.58,4.18,;4.03,3.67,;2.52,2.79,;2.59,.56,;1.98,-.55,;1.93,-2.19,;2.56,-3.67,;4.07,-4.23,;5.58,-3.65,;4.27,-5.76,;3.07,-6.74,;3.32,-8.26,;4.76,-8.8,;5.95,-7.83,;5.71,-6.31,;6.9,-5.33,;8.39,-5.72,;9.3,-7.02,;9.22,-4.43,;8.24,-3.24,;8.64,-1.75,;6.81,-3.79,;5.89,-2.31,;3.31,.22,;3.31,1.76,;1.98,2.53,;2.34,4.26,;2.78,5.82,;.65,1.76,;-.46,2.76,;-.27,4.29,;-1.66,4.95,;-2.72,3.83,;-4.4,3.79,;-6.02,3.54,;-1.98,2.48,;-2.7,1.12,;-3.96,.07,;-4.18,1.83,;-4.04,4.66,;-5.38,5.7,;-5.73,7.25,;-2.08,-.3,;-2.98,-1.63,;-.59,-.69,;-1.08,-2.25,;-1.69,-3.73,;.65,.22,;.65,2.85,)|
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
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1.90n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86309
PNG
(CAS_21019-30-7 | Methyllycaconitine | NSC_5311278)
Show SMILES CCN1CC2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14 |TLB:1:2:28:44.42,1:2:23.24.25:47,4:47:48:36.29.35,23:4:28:44.42,25:28:2.3.4:44.42,38:36:47.44:48,37:36:47.44:48,45:44:2.3.4:28,43:42:2.3.4:28,THB:2:48:47.44:36.29.35,42:48:23.24.25:47,36:42:2.3.4:28,30:29:47.44:48,29:28:2.3.4:44.42,33:32:36.38.39:30.29,45:44:48:36.29.35,26:25:47:2.3.48,5:4:28:44.42,(5.58,4.18,;4.03,3.67,;2.52,2.79,;2.59,.56,;1.98,-.55,;1.93,-2.19,;2.56,-3.67,;4.07,-4.23,;5.58,-3.65,;4.27,-5.76,;3.07,-6.74,;3.32,-8.26,;4.76,-8.8,;5.95,-7.83,;5.71,-6.31,;6.9,-5.33,;8.39,-5.72,;9.3,-7.02,;9.22,-4.43,;8.24,-3.24,;8.64,-1.75,;6.81,-3.79,;5.89,-2.31,;3.31,.22,;3.31,1.76,;1.98,2.53,;2.34,4.26,;2.78,5.82,;.65,1.76,;-.46,2.76,;-.27,4.29,;-1.66,4.95,;-2.72,3.83,;-4.4,3.79,;-6.02,3.54,;-1.98,2.48,;-2.7,1.12,;-3.96,.07,;-4.18,1.83,;-4.04,4.66,;-5.38,5.7,;-5.73,7.25,;-2.08,-.3,;-2.98,-1.63,;-.59,-.69,;-1.08,-2.25,;-1.69,-3.73,;.65,.22,;.65,2.85,)|
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
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3.90n/an/an/an/an/an/an/an/a



The Danish University of Pharmaceutical Sciences

Curated by PDSP Ki Database




Mol Pharmacol 64: 865-75 (2003)


Article DOI: 10.1124/mol.64.4.865
BindingDB Entry DOI: 10.7270/Q2RX99PV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86309
PNG
(CAS_21019-30-7 | Methyllycaconitine | NSC_5311278)
Show SMILES CCN1CC2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14 |TLB:1:2:28:44.42,1:2:23.24.25:47,4:47:48:36.29.35,23:4:28:44.42,25:28:2.3.4:44.42,38:36:47.44:48,37:36:47.44:48,45:44:2.3.4:28,43:42:2.3.4:28,THB:2:48:47.44:36.29.35,42:48:23.24.25:47,36:42:2.3.4:28,30:29:47.44:48,29:28:2.3.4:44.42,33:32:36.38.39:30.29,45:44:48:36.29.35,26:25:47:2.3.48,5:4:28:44.42,(5.58,4.18,;4.03,3.67,;2.52,2.79,;2.59,.56,;1.98,-.55,;1.93,-2.19,;2.56,-3.67,;4.07,-4.23,;5.58,-3.65,;4.27,-5.76,;3.07,-6.74,;3.32,-8.26,;4.76,-8.8,;5.95,-7.83,;5.71,-6.31,;6.9,-5.33,;8.39,-5.72,;9.3,-7.02,;9.22,-4.43,;8.24,-3.24,;8.64,-1.75,;6.81,-3.79,;5.89,-2.31,;3.31,.22,;3.31,1.76,;1.98,2.53,;2.34,4.26,;2.78,5.82,;.65,1.76,;-.46,2.76,;-.27,4.29,;-1.66,4.95,;-2.72,3.83,;-4.4,3.79,;-6.02,3.54,;-1.98,2.48,;-2.7,1.12,;-3.96,.07,;-4.18,1.83,;-4.04,4.66,;-5.38,5.7,;-5.73,7.25,;-2.08,-.3,;-2.98,-1.63,;-.59,-.69,;-1.08,-2.25,;-1.69,-3.73,;.65,.22,;.65,2.85,)|
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
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585n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 312: 619-26 (2005)


Article DOI: 10.1124/jpet.104.075069
BindingDB Entry DOI: 10.7270/Q2BK19XS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86309
PNG
(CAS_21019-30-7 | Methyllycaconitine | NSC_5311278)
Show SMILES CCN1CC2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14 |TLB:1:2:28:44.42,1:2:23.24.25:47,4:47:48:36.29.35,23:4:28:44.42,25:28:2.3.4:44.42,38:36:47.44:48,37:36:47.44:48,45:44:2.3.4:28,43:42:2.3.4:28,THB:2:48:47.44:36.29.35,42:48:23.24.25:47,36:42:2.3.4:28,30:29:47.44:48,29:28:2.3.4:44.42,33:32:36.38.39:30.29,45:44:48:36.29.35,26:25:47:2.3.48,5:4:28:44.42,(5.58,4.18,;4.03,3.67,;2.52,2.79,;2.59,.56,;1.98,-.55,;1.93,-2.19,;2.56,-3.67,;4.07,-4.23,;5.58,-3.65,;4.27,-5.76,;3.07,-6.74,;3.32,-8.26,;4.76,-8.8,;5.95,-7.83,;5.71,-6.31,;6.9,-5.33,;8.39,-5.72,;9.3,-7.02,;9.22,-4.43,;8.24,-3.24,;8.64,-1.75,;6.81,-3.79,;5.89,-2.31,;3.31,.22,;3.31,1.76,;1.98,2.53,;2.34,4.26,;2.78,5.82,;.65,1.76,;-.46,2.76,;-.27,4.29,;-1.66,4.95,;-2.72,3.83,;-4.4,3.79,;-6.02,3.54,;-1.98,2.48,;-2.7,1.12,;-3.96,.07,;-4.18,1.83,;-4.04,4.66,;-5.38,5.7,;-5.73,7.25,;-2.08,-.3,;-2.98,-1.63,;-.59,-.69,;-1.08,-2.25,;-1.69,-3.73,;.65,.22,;.65,2.85,)|
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
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6.40E+3n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 98-107 (2004)


Article DOI: 10.1124/jpet.104.066787
BindingDB Entry DOI: 10.7270/Q2XG9PQX
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM86309
PNG
(CAS_21019-30-7 | Methyllycaconitine | NSC_5311278)
Show SMILES CCN1CC2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14 |TLB:1:2:28:44.42,1:2:23.24.25:47,4:47:48:36.29.35,23:4:28:44.42,25:28:2.3.4:44.42,38:36:47.44:48,37:36:47.44:48,45:44:2.3.4:28,43:42:2.3.4:28,THB:2:48:47.44:36.29.35,42:48:23.24.25:47,36:42:2.3.4:28,30:29:47.44:48,29:28:2.3.4:44.42,33:32:36.38.39:30.29,45:44:48:36.29.35,26:25:47:2.3.48,5:4:28:44.42,(5.58,4.18,;4.03,3.67,;2.52,2.79,;2.59,.56,;1.98,-.55,;1.93,-2.19,;2.56,-3.67,;4.07,-4.23,;5.58,-3.65,;4.27,-5.76,;3.07,-6.74,;3.32,-8.26,;4.76,-8.8,;5.95,-7.83,;5.71,-6.31,;6.9,-5.33,;8.39,-5.72,;9.3,-7.02,;9.22,-4.43,;8.24,-3.24,;8.64,-1.75,;6.81,-3.79,;5.89,-2.31,;3.31,.22,;3.31,1.76,;1.98,2.53,;2.34,4.26,;2.78,5.82,;.65,1.76,;-.46,2.76,;-.27,4.29,;-1.66,4.95,;-2.72,3.83,;-4.4,3.79,;-6.02,3.54,;-1.98,2.48,;-2.7,1.12,;-3.96,.07,;-4.18,1.83,;-4.04,4.66,;-5.38,5.7,;-5.73,7.25,;-2.08,-.3,;-2.98,-1.63,;-.59,-.69,;-1.08,-2.25,;-1.69,-3.73,;.65,.22,;.65,2.85,)|
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
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>1.00E+4n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 98-107 (2004)


Article DOI: 10.1124/jpet.104.066787
BindingDB Entry DOI: 10.7270/Q2XG9PQX
More data for this
Ligand-Target Pair