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PubMed code 1994002

Compile data set for download or QSAR
Found 59 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
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM81462
PNG
((R)-Trihexyphenidyl | (S)-Trihexyphenidyl | Benzhe...)
Show SMILES OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
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0.370n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM50176065
PNG
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)
Show SMILES C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
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0.520n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50176065
PNG
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)
Show SMILES C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
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0.580n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(HUMAN M3)
BDBM81462
PNG
((R)-Trihexyphenidyl | (S)-Trihexyphenidyl | Benzhe...)
Show SMILES OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
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0.830n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens)
BDBM50176065
PNG
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)
Show SMILES C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
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1.05n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(HUMAN M3)
BDBM50176065
PNG
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)
Show SMILES C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
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1.17n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM81898
PNG
((R)-Hexbutinol | (S)-Hexbutinol | CAS_2054312 | CA...)
Show SMILES OC(C#CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C21H29NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1,4-5,11-12,20,23H,2-3,6-9,13-14,16-18H2
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2.18n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM81462
PNG
((R)-Trihexyphenidyl | (S)-Trihexyphenidyl | Benzhe...)
Show SMILES OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
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2.45n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(HUMAN M3)
BDBM81898
PNG
((R)-Hexbutinol | (S)-Hexbutinol | CAS_2054312 | CA...)
Show SMILES OC(C#CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C21H29NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1,4-5,11-12,20,23H,2-3,6-9,13-14,16-18H2
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3.02n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50176065
PNG
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)
Show SMILES C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
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3.80n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM81900
PNG
(AQ-RA 741 | CAS_129989 | NSC_129989)
Show SMILES CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C27H37N5O2/c1-3-30(4-2)17-8-7-10-21-14-18-31(19-15-21)20-25(33)32-24-13-6-5-11-22(24)27(34)29-23-12-9-16-28-26(23)32/h5-6,9,11-13,16,21H,3-4,7-8,10,14-15,17-20H2,1-2H3,(H,29,34)
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4.27n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens)
BDBM81462
PNG
((R)-Trihexyphenidyl | (S)-Trihexyphenidyl | Benzhe...)
Show SMILES OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
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5.01n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens)
BDBM81898
PNG
((R)-Hexbutinol | (S)-Hexbutinol | CAS_2054312 | CA...)
Show SMILES OC(C#CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C21H29NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1,4-5,11-12,20,23H,2-3,6-9,13-14,16-18H2
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5.5n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM81901
PNG
(AF-DX 384 | CAS_119356 | CHEMBL279453 | NSC_119356)
Show SMILES CCCN(CCC)CC1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)
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6.03n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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6.31n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(HUMAN M3)
BDBM81900
PNG
(AQ-RA 741 | CAS_129989 | NSC_129989)
Show SMILES CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C27H37N5O2/c1-3-30(4-2)17-8-7-10-21-14-18-31(19-15-21)20-25(33)32-24-13-6-5-11-22(24)27(34)29-23-12-9-16-28-26(23)32/h5-6,9,11-13,16,21H,3-4,7-8,10,14-15,17-20H2,1-2H3,(H,29,34)
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6.46n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM81462
PNG
((R)-Trihexyphenidyl | (S)-Trihexyphenidyl | Benzhe...)
Show SMILES OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
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7.08n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50071173
PNG
((3R,4R,4aS,8aR)-4-[(E)-2-((2S,6S)-1,6-Dimethyl-pip...)
Show SMILES C[C@H]1OC(=O)C2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@@H]3CCC[C@H](C)N3C)C12
Show InChI InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15+,16+,17-,18-,19+,20?,21?/m0/s1
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10n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(HUMAN M3)
BDBM81901
PNG
(AF-DX 384 | CAS_119356 | CHEMBL279453 | NSC_119356)
Show SMILES CCCN(CCC)CC1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)
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10n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(HUMAN M3)
BDBM50071173
PNG
((3R,4R,4aS,8aR)-4-[(E)-2-((2S,6S)-1,6-Dimethyl-pip...)
Show SMILES C[C@H]1OC(=O)C2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@@H]3CCC[C@H](C)N3C)C12
Show InChI InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15+,16+,17-,18-,19+,20?,21?/m0/s1
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11.0n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50064176
PNG
(CHEMBL27673 | CHEMBL500996 | METHOCTRAMINE | N,N''...)
Show SMILES COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
Show InChI InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3
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13.2n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM81897
PNG
(CAS_5311091 | NSC_5311091 | p-F-HHSiD)
Show SMILES CCC(C)C(NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1)C(=O)NC(CC(O)=O)C(O)=O
Show InChI InChI=1S/C39H53N11O11/c1-3-21(2)32(38(59)48-29(39(60)61)15-31(52)53)50-37(58)30(18-51)49-36(57)28(14-24-17-41-20-44-24)47-35(56)27(13-23-16-40-19-43-23)46-34(55)26(12-22-8-5-4-6-9-22)45-33(54)25-10-7-11-42-25/h4-6,8-9,16-17,19-21,25-30,32,42,51H,3,7,10-15,18H2,1-2H3,(H,40,43)(H,41,44)(H,45,54)(H,46,55)(H,47,56)(H,48,59)(H,49,57)(H,50,58)(H,52,53)(H,60,61)
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15.5n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(HUMAN M3)
BDBM81898
PNG
((R)-Hexbutinol | (S)-Hexbutinol | CAS_2054312 | CA...)
Show SMILES OC(C#CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C21H29NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1,4-5,11-12,20,23H,2-3,6-9,13-14,16-18H2
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19.5n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM81898
PNG
((R)-Hexbutinol | (S)-Hexbutinol | CAS_2054312 | CA...)
Show SMILES OC(C#CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C21H29NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1,4-5,11-12,20,23H,2-3,6-9,13-14,16-18H2
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20.9n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM81897
PNG
(CAS_5311091 | NSC_5311091 | p-F-HHSiD)
Show SMILES CCC(C)C(NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1)C(=O)NC(CC(O)=O)C(O)=O
Show InChI InChI=1S/C39H53N11O11/c1-3-21(2)32(38(59)48-29(39(60)61)15-31(52)53)50-37(58)30(18-51)49-36(57)28(14-24-17-41-20-44-24)47-35(56)27(13-23-16-40-19-43-23)46-34(55)26(12-22-8-5-4-6-9-22)45-33(54)25-10-7-11-42-25/h4-6,8-9,16-17,19-21,25-30,32,42,51H,3,7,10-15,18H2,1-2H3,(H,40,43)(H,41,44)(H,45,54)(H,46,55)(H,47,56)(H,48,59)(H,49,57)(H,50,58)(H,52,53)(H,60,61)
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22.4n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM81898
PNG
((R)-Hexbutinol | (S)-Hexbutinol | CAS_2054312 | CA...)
Show SMILES OC(C#CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C21H29NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1,4-5,11-12,20,23H,2-3,6-9,13-14,16-18H2
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26.3n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM81900
PNG
(AQ-RA 741 | CAS_129989 | NSC_129989)
Show SMILES CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C27H37N5O2/c1-3-30(4-2)17-8-7-10-21-14-18-31(19-15-21)20-25(33)32-24-13-6-5-11-22(24)27(34)29-23-12-9-16-28-26(23)32/h5-6,9,11-13,16,21H,3-4,7-8,10,14-15,17-20H2,1-2H3,(H,29,34)
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28.8n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM81901
PNG
(AF-DX 384 | CAS_119356 | CHEMBL279453 | NSC_119356)
Show SMILES CCCN(CCC)CC1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)
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30.9n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(HUMAN M3)
BDBM50064176
PNG
(CHEMBL27673 | CHEMBL500996 | METHOCTRAMINE | N,N''...)
Show SMILES COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
Show InChI InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3
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31.6n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(HUMAN M3)
BDBM81897
PNG
(CAS_5311091 | NSC_5311091 | p-F-HHSiD)
Show SMILES CCC(C)C(NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1)C(=O)NC(CC(O)=O)C(O)=O
Show InChI InChI=1S/C39H53N11O11/c1-3-21(2)32(38(59)48-29(39(60)61)15-31(52)53)50-37(58)30(18-51)49-36(57)28(14-24-17-41-20-44-24)47-35(56)27(13-23-16-40-19-43-23)46-34(55)26(12-22-8-5-4-6-9-22)45-33(54)25-10-7-11-42-25/h4-6,8-9,16-17,19-21,25-30,32,42,51H,3,7,10-15,18H2,1-2H3,(H,40,43)(H,41,44)(H,45,54)(H,46,55)(H,47,56)(H,48,59)(H,49,57)(H,50,58)(H,52,53)(H,60,61)
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31.6n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(HUMAN M3)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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37.1n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM81898
PNG
((R)-Hexbutinol | (S)-Hexbutinol | CAS_2054312 | CA...)
Show SMILES OC(C#CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C21H29NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1,4-5,11-12,20,23H,2-3,6-9,13-14,16-18H2
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45.7n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50064176
PNG
(CHEMBL27673 | CHEMBL500996 | METHOCTRAMINE | N,N''...)
Show SMILES COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
Show InChI InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3
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50.1n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM81896
PNG
(6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one,11-[2-[2-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2NC(=O)c2ccccc12
Show InChI InChI=1S/C25H32N4O2/c1-3-27(4-2)17-19-11-9-10-16-28(19)18-24(30)29-22-14-7-5-12-20(22)25(31)26-21-13-6-8-15-23(21)29/h5-8,12-15,19H,3-4,9-11,16-18H2,1-2H3,(H,26,31)
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55.0n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM81900
PNG
(AQ-RA 741 | CAS_129989 | NSC_129989)
Show SMILES CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C27H37N5O2/c1-3-30(4-2)17-8-7-10-21-14-18-31(19-15-21)20-25(33)32-24-13-6-5-11-22(24)27(34)29-23-12-9-16-28-26(23)32/h5-6,9,11-13,16,21H,3-4,7-8,10,14-15,17-20H2,1-2H3,(H,29,34)
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63.1n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM81901
PNG
(AF-DX 384 | CAS_119356 | CHEMBL279453 | NSC_119356)
Show SMILES CCCN(CCC)CC1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)
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66.1n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM81898
PNG
((R)-Hexbutinol | (S)-Hexbutinol | CAS_2054312 | CA...)
Show SMILES OC(C#CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C21H29NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1,4-5,11-12,20,23H,2-3,6-9,13-14,16-18H2
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72.4n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens)
BDBM81898
PNG
((R)-Hexbutinol | (S)-Hexbutinol | CAS_2054312 | CA...)
Show SMILES OC(C#CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C21H29NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1,4-5,11-12,20,23H,2-3,6-9,13-14,16-18H2
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75.9n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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89.1n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens)
BDBM81897
PNG
(CAS_5311091 | NSC_5311091 | p-F-HHSiD)
Show SMILES CCC(C)C(NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1)C(=O)NC(CC(O)=O)C(O)=O
Show InChI InChI=1S/C39H53N11O11/c1-3-21(2)32(38(59)48-29(39(60)61)15-31(52)53)50-37(58)30(18-51)49-36(57)28(14-24-17-41-20-44-24)47-35(56)27(13-23-16-40-19-43-23)46-34(55)26(12-22-8-5-4-6-9-22)45-33(54)25-10-7-11-42-25/h4-6,8-9,16-17,19-21,25-30,32,42,51H,3,7,10-15,18H2,1-2H3,(H,40,43)(H,41,44)(H,45,54)(H,46,55)(H,47,56)(H,48,59)(H,49,57)(H,50,58)(H,52,53)(H,60,61)
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93.3n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM50071173
PNG
((3R,4R,4aS,8aR)-4-[(E)-2-((2S,6S)-1,6-Dimethyl-pip...)
Show SMILES C[C@H]1OC(=O)C2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@@H]3CCC[C@H](C)N3C)C12
Show InChI InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15+,16+,17-,18-,19+,20?,21?/m0/s1
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93.3n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50071173
PNG
((3R,4R,4aS,8aR)-4-[(E)-2-((2S,6S)-1,6-Dimethyl-pip...)
Show SMILES C[C@H]1OC(=O)C2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@@H]3CCC[C@H](C)N3C)C12
Show InChI InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15+,16+,17-,18-,19+,20?,21?/m0/s1
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107n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM81462
PNG
((R)-Trihexyphenidyl | (S)-Trihexyphenidyl | Benzhe...)
Show SMILES OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
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123n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM81897
PNG
(CAS_5311091 | NSC_5311091 | p-F-HHSiD)
Show SMILES CCC(C)C(NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1)C(=O)NC(CC(O)=O)C(O)=O
Show InChI InChI=1S/C39H53N11O11/c1-3-21(2)32(38(59)48-29(39(60)61)15-31(52)53)50-37(58)30(18-51)49-36(57)28(14-24-17-41-20-44-24)47-35(56)27(13-23-16-40-19-43-23)46-34(55)26(12-22-8-5-4-6-9-22)45-33(54)25-10-7-11-42-25/h4-6,8-9,16-17,19-21,25-30,32,42,51H,3,7,10-15,18H2,1-2H3,(H,40,43)(H,41,44)(H,45,54)(H,46,55)(H,47,56)(H,48,59)(H,49,57)(H,50,58)(H,52,53)(H,60,61)
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132n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens)
BDBM50064176
PNG
(CHEMBL27673 | CHEMBL500996 | METHOCTRAMINE | N,N''...)
Show SMILES COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
Show InChI InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3
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135n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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138n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(HUMAN M3)
BDBM81896
PNG
(6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one,11-[2-[2-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2NC(=O)c2ccccc12
Show InChI InChI=1S/C25H32N4O2/c1-3-27(4-2)17-19-11-9-10-16-28(19)18-24(30)29-22-14-7-5-12-20(22)25(31)26-21-13-6-8-15-23(21)29/h5-8,12-15,19H,3-4,9-11,16-18H2,1-2H3,(H,26,31)
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162n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM50064176
PNG
(CHEMBL27673 | CHEMBL500996 | METHOCTRAMINE | N,N''...)
Show SMILES COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
Show InChI InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3
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214n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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224n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(HUMAN M3)
BDBM81462
PNG
((R)-Trihexyphenidyl | (S)-Trihexyphenidyl | Benzhe...)
Show SMILES OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
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269n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM81896
PNG
(6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one,11-[2-[2-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2NC(=O)c2ccccc12
Show InChI InChI=1S/C25H32N4O2/c1-3-27(4-2)17-19-11-9-10-16-28(19)18-24(30)29-22-14-7-5-12-20(22)25(31)26-21-13-6-8-15-23(21)29/h5-8,12-15,19H,3-4,9-11,16-18H2,1-2H3,(H,26,31)
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427n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM81462
PNG
((R)-Trihexyphenidyl | (S)-Trihexyphenidyl | Benzhe...)
Show SMILES OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
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490n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens)
BDBM50071173
PNG
((3R,4R,4aS,8aR)-4-[(E)-2-((2S,6S)-1,6-Dimethyl-pip...)
Show SMILES C[C@H]1OC(=O)C2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@@H]3CCC[C@H](C)N3C)C12
Show InChI InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15+,16+,17-,18-,19+,20?,21?/m0/s1
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490n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens)
BDBM81901
PNG
(AF-DX 384 | CAS_119356 | CHEMBL279453 | NSC_119356)
Show SMILES CCCN(CCC)CC1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)
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537n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens)
BDBM81462
PNG
((R)-Trihexyphenidyl | (S)-Trihexyphenidyl | Benzhe...)
Show SMILES OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
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676n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM81896
PNG
(6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one,11-[2-[2-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2NC(=O)c2ccccc12
Show InChI InChI=1S/C25H32N4O2/c1-3-27(4-2)17-19-11-9-10-16-28(19)18-24(30)29-22-14-7-5-12-20(22)25(31)26-21-13-6-8-15-23(21)29/h5-8,12-15,19H,3-4,9-11,16-18H2,1-2H3,(H,26,31)
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692n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens)
BDBM81900
PNG
(AQ-RA 741 | CAS_129989 | NSC_129989)
Show SMILES CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C27H37N5O2/c1-3-30(4-2)17-8-7-10-21-14-18-31(19-15-21)20-25(33)32-24-13-6-5-11-22(24)27(34)29-23-12-9-16-28-26(23)32/h5-6,9,11-13,16,21H,3-4,7-8,10,14-15,17-20H2,1-2H3,(H,29,34)
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832n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM81462
PNG
((R)-Trihexyphenidyl | (S)-Trihexyphenidyl | Benzhe...)
Show SMILES OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
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1.29E+3n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens)
BDBM81896
PNG
(6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one,11-[2-[2-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2NC(=O)c2ccccc12
Show InChI InChI=1S/C25H32N4O2/c1-3-27(4-2)17-19-11-9-10-16-28(19)18-24(30)29-22-14-7-5-12-20(22)25(31)26-21-13-6-8-15-23(21)29/h5-8,12-15,19H,3-4,9-11,16-18H2,1-2H3,(H,26,31)
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3.02E+3n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




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