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BDBM86309 CAS_21019-30-7::Methyllycaconitine::NSC_5311278

SMILES: CCN1CC2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14

InChI Key: InChIKey=HIQYFEBMHDFUID-UHFFFAOYNA-N

Data: 13 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 86309   
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
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
Show InChI InChI=1/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
Show InChI InChI=1/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
Show InChI InChI=1/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
Cholinergic, Nicotinic Alpha6Beta3Beta4Alpha5


(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
Show InChI InChI=1/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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200n/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
Show InChI InChI=1/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 subunit alpha-3


(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
Show InChI InChI=1/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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1.10E+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 subunit alpha-3


(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
Show InChI InChI=1/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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2.20E+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 subunit alpha-4


(Homo sapiens (Human))
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
Show InChI InChI=1/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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2.80E+3n/an/an/an/an/an/an/an/a



Barrow Neurological Institute

Curated by PDSP Ki Database




Mol Pharmacol 64: 1283-94 (2003)


Article DOI: 10.1124/mol.64.6.1283
BindingDB Entry DOI: 10.7270/Q2GF0S2V
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
Show InChI InChI=1/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
n-AChR


(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
Show InChI InChI=1/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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6.60E+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
Show InChI InChI=1/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
Neuronal acetylcholine receptor subunit alpha-2


(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
Show InChI InChI=1/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
Neuronal acetylcholine receptor subunit alpha-2


(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
Show InChI InChI=1/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