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Compile Data Set for Download or QSAR

Found 178 hits with Last Name = 'mou' and Initial = 'y'   
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
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM29525
PNG
(3H-GR113808 | CHEMBL518682 | GR 113808 | [3H] GR 1...)
Show SMILES Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12
Show InChI InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3
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0.0700n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM29525
PNG
(3H-GR113808 | CHEMBL518682 | GR 113808 | [3H] GR 1...)
Show SMILES Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12
Show InChI InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3
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0.330n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM29525
PNG
(3H-GR113808 | CHEMBL518682 | GR 113808 | [3H] GR 1...)
Show SMILES Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12
Show InChI InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3
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0.410n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50058173
PNG
(4-Amino-5-chloro-2-methoxy-benzoic acid 2-((3S,5R)...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1C[C@@H](C)C[C@@H](C)C1
Show InChI InChI=1S/C17H25ClN2O3/c1-11-6-12(2)10-20(9-11)4-5-23-17(21)13-7-14(18)15(19)8-16(13)22-3/h7-8,11-12H,4-6,9-10,19H2,1-3H3/t11-,12+
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0.410n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM29525
PNG
(3H-GR113808 | CHEMBL518682 | GR 113808 | [3H] GR 1...)
Show SMILES Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12
Show InChI InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3
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0.530n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50058173
PNG
(4-Amino-5-chloro-2-methoxy-benzoic acid 2-((3S,5R)...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1C[C@@H](C)C[C@@H](C)C1
Show InChI InChI=1S/C17H25ClN2O3/c1-11-6-12(2)10-20(9-11)4-5-23-17(21)13-7-14(18)15(19)8-16(13)22-3/h7-8,11-12H,4-6,9-10,19H2,1-3H3/t11-,12+
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0.560n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50058173
PNG
(4-Amino-5-chloro-2-methoxy-benzoic acid 2-((3S,5R)...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1C[C@@H](C)C[C@@H](C)C1
Show InChI InChI=1S/C17H25ClN2O3/c1-11-6-12(2)10-20(9-11)4-5-23-17(21)13-7-14(18)15(19)8-16(13)22-3/h7-8,11-12H,4-6,9-10,19H2,1-3H3/t11-,12+
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0.610n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063581
PNG
(CHEMBL3398612)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:5.8,wD:2.1,11.11,(25.62,-40.59,;26.39,-39.26,;27.93,-39.26,;28.7,-40.59,;30.24,-40.59,;31.01,-39.26,;30.24,-37.93,;28.7,-37.93,;32.55,-39.26,;33.32,-40.59,;33.32,-37.93,;34.86,-37.93,;35.63,-39.26,;37.17,-39.26,;37.94,-37.93,;39.48,-37.93,;40.25,-39.26,;39.48,-40.59,;37.94,-40.59,;35.63,-36.59,;35.01,-35.19,;36.14,-34.15,;37.48,-34.93,;38.89,-34.3,;37.16,-36.43,;35.98,-32.62,;37.23,-31.72,;37.07,-30.19,;35.66,-29.56,;35.19,-28.09,;36.09,-26.85,;33.65,-28.09,;33.17,-29.56,;34.42,-30.47,;34.58,-32,)|
Show InChI InChI=1S/C26H28ClN7O/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17/h1-5,10-11,13,16-17,21H,6-9,12,14,28-29H2,(H,30,35)/b22-18-/t16-,17-,21-/m0/s1
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1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50058173
PNG
(4-Amino-5-chloro-2-methoxy-benzoic acid 2-((3S,5R)...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1C[C@@H](C)C[C@@H](C)C1
Show InChI InChI=1S/C17H25ClN2O3/c1-11-6-12(2)10-20(9-11)4-5-23-17(21)13-7-14(18)15(19)8-16(13)22-3/h7-8,11-12H,4-6,9-10,19H2,1-3H3/t11-,12+
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1.62n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50116661
PNG
(CHEMBL75668 | N-[(S)-1-(2,5-Dihydro-pyrrol-1-ylmet...)
Show SMILES CSCC[C@@H](CN1CC=CC1)N(C)C(=O)Cc1ccc(cc1)[N+]([O-])=O |c:8|
Show InChI InChI=1S/C18H25N3O3S/c1-19(17(9-12-25-2)14-20-10-3-4-11-20)18(22)13-15-5-7-16(8-6-15)21(23)24/h3-8,17H,9-14H2,1-2H3/t17-/m0/s1
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3.10n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of bound [3H]-diprenorphine in cloned rat Opioid receptor kappa 1 expressed in Sf9 insect cells


Bioorg Med Chem Lett 12: 2287-90 (2002)


BindingDB Entry DOI: 10.7270/Q2QV3KTP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM29526
PNG
(2-Piperidinoethyl 4-amino-5-chloro-2-methoxybenzoa...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
Show InChI InChI=1S/C15H21ClN2O3/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18/h9-10H,2-8,17H2,1H3
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3.69n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50116659
PNG
(2-(3,4-Dichloro-phenyl)-N-[(S)-1-(2,5-dihydro-pyrr...)
Show SMILES CC(C)[C@@H](CN1CC=CC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1 |c:7|
Show InChI InChI=1S/C18H24Cl2N2O/c1-13(2)17(12-22-8-4-5-9-22)21(3)18(23)11-14-6-7-15(19)16(20)10-14/h4-7,10,13,17H,8-9,11-12H2,1-3H3/t17-/m1/s1
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5.70n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of bound [3H]-diprenorphine in cloned rat Opioid receptor kappa 1 expressed in Sf9 insect cells


Bioorg Med Chem Lett 12: 2287-90 (2002)


BindingDB Entry DOI: 10.7270/Q2QV3KTP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM29526
PNG
(2-Piperidinoethyl 4-amino-5-chloro-2-methoxybenzoa...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
Show InChI InChI=1S/C15H21ClN2O3/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18/h9-10H,2-8,17H2,1H3
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7.98n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM29526
PNG
(2-Piperidinoethyl 4-amino-5-chloro-2-methoxybenzoa...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
Show InChI InChI=1S/C15H21ClN2O3/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18/h9-10H,2-8,17H2,1H3
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8.40n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572517
PNG
(CHEMBL4865339)
Show SMILES CC1CC1C(=O)Nc1ccc(C[C@H](NC(=O)c2c(C)nc(-c3cccc(Cl)c3F)n2O)C(=O)Nc2ccc3[nH]c(cc3c2)C(O)=O)cc1 |r|
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9n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM29526
PNG
(2-Piperidinoethyl 4-amino-5-chloro-2-methoxybenzoa...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
Show InChI InChI=1S/C15H21ClN2O3/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18/h9-10H,2-8,17H2,1H3
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10.7n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572518
PNG
(CHEMBL4849470)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)C2CCC2)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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23n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572513
PNG
(CHEMBL4862896)
Show SMILES CC(C)CC(=O)Nc1ccc(C[C@H](NC(=O)c2c(C)nc(-c3cccc(Cl)c3F)n2O)C(=O)Nc2ccc3[nH]c(cc3c2)C(O)=O)cc1 |r|
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26n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572515
PNG
(CHEMBL4863349)
Show SMILES CC#CC(=O)Nc1ccc(C[C@H](NC(=O)c2c(C)nc(-c3cccc(Cl)c3F)n2O)C(=O)Nc2ccc3[nH]c(cc3c2)C(O)=O)cc1 |r|
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31n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572519
PNG
(CHEMBL4849888)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)C2CCCC2)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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34n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50007872
PNG
(3-Ethyl-2-oxo-2,3-dihydro-benzoimidazole-1-carboxy...)
Show SMILES CCn1c2ccccc2n(C(=O)NC2CC3CCC(C2)N3C)c1=O |TLB:12:13:20:16.17|
Show InChI InChI=1S/C18H24N4O2/c1-3-21-15-6-4-5-7-16(15)22(18(21)24)17(23)19-12-10-13-8-9-14(11-12)20(13)2/h4-7,12-14H,3,8-11H2,1-2H3,(H,19,23)
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38.9n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572514
PNG
(CHEMBL4854946)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)C#C)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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53n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572520
PNG
(CHEMBL4875072)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)C2CCCCC2)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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56n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50007872
PNG
(3-Ethyl-2-oxo-2,3-dihydro-benzoimidazole-1-carboxy...)
Show SMILES CCn1c2ccccc2n(C(=O)NC2CC3CCC(C2)N3C)c1=O |TLB:12:13:20:16.17|
Show InChI InChI=1S/C18H24N4O2/c1-3-21-15-6-4-5-7-16(15)22(18(21)24)17(23)19-12-10-13-8-9-14(11-12)20(13)2/h4-7,12-14H,3,8-11H2,1-2H3,(H,19,23)
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66n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572523
PNG
(CHEMBL4872704)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2ncccn2)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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81n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50007872
PNG
(3-Ethyl-2-oxo-2,3-dihydro-benzoimidazole-1-carboxy...)
Show SMILES CCn1c2ccccc2n(C(=O)NC2CC3CCC(C2)N3C)c1=O |TLB:12:13:20:16.17|
Show InChI InChI=1S/C18H24N4O2/c1-3-21-15-6-4-5-7-16(15)22(18(21)24)17(23)19-12-10-13-8-9-14(11-12)20(13)2/h4-7,12-14H,3,8-11H2,1-2H3,(H,19,23)
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123n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572522
PNG
(CHEMBL4864164)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccccn2)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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155n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572512
PNG
(CHEMBL4872406)
Show SMILES CC(C)C(=O)Nc1ccc(C[C@H](NC(=O)c2c(C)nc(-c3cccc(Cl)c3F)n2O)C(=O)Nc2ccc3[nH]c(cc3c2)C(O)=O)cc1 |r|
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156n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM82422
PNG
(CAS_109872-41-5 | NSC_3035240 | RENZAPRIDE)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC1C2 |TLB:12:13:17.18.19:21|
Show InChI InChI=1S/C16H22ClN3O2/c1-22-15-8-13(18)12(17)7-11(15)16(21)19-14-4-6-20-5-2-3-10(14)9-20/h7-8,10,14H,2-6,9,18H2,1H3,(H,19,21)
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173n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50572517
PNG
(CHEMBL4865339)
Show SMILES CC1CC1C(=O)Nc1ccc(C[C@H](NC(=O)c2c(C)nc(-c3cccc(Cl)c3F)n2O)C(=O)Nc2ccc3[nH]c(cc3c2)C(O)=O)cc1 |r|
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192n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to plasma kallikrein (unknown origin) assessed as inhibition constant using D-Pro-Phe,Arg,pNa,2HCl as substrate preincubated for 10 ...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572516
PNG
(CHEMBL4856139)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)C2CC2)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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259n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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330n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572507
PNG
(CHEMBL4854369)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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356n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572521
PNG
(CHEMBL4868504)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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366n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50007872
PNG
(3-Ethyl-2-oxo-2,3-dihydro-benzoimidazole-1-carboxy...)
Show SMILES CCn1c2ccccc2n(C(=O)NC2CC3CCC(C2)N3C)c1=O |TLB:12:13:20:16.17|
Show InChI InChI=1S/C18H24N4O2/c1-3-21-15-6-4-5-7-16(15)22(18(21)24)17(23)19-12-10-13-8-9-14(11-12)20(13)2/h4-7,12-14H,3,8-11H2,1-2H3,(H,19,23)
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373n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572511
PNG
(CHEMBL4846470)
Show SMILES CC(=O)Nc1ccc(C[C@H](NC(=O)c2c(C)nc(-c3cccc(Cl)c3F)n2O)C(=O)Nc2ccc3[nH]c(cc3c2)C(O)=O)cc1 |r|
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392n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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482n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572506
PNG
(CHEMBL4879256)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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486n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM82087
PNG
(2-(5-methoxy-1H-indol-3-yl)ethanamine | 5-MT | 5-M...)
Show SMILES COc1ccc2[nH]cc(CCN)c2c1
Show InChI InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
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553n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM82422
PNG
(CAS_109872-41-5 | NSC_3035240 | RENZAPRIDE)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC1C2 |TLB:12:13:17.18.19:21|
Show InChI InChI=1S/C16H22ClN3O2/c1-22-15-8-13(18)12(17)7-11(15)16(21)19-14-4-6-20-5-2-3-10(14)9-20/h7-8,10,14H,2-6,9,18H2,1H3,(H,19,21)
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635n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM82422
PNG
(CAS_109872-41-5 | NSC_3035240 | RENZAPRIDE)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC1C2 |TLB:12:13:17.18.19:21|
Show InChI InChI=1S/C16H22ClN3O2/c1-22-15-8-13(18)12(17)7-11(15)16(21)19-14-4-6-20-5-2-3-10(14)9-20/h7-8,10,14H,2-6,9,18H2,1H3,(H,19,21)
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636n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572508
PNG
(CHEMBL4865716)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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962n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM82087
PNG
(2-(5-methoxy-1H-indol-3-yl)ethanamine | 5-MT | 5-M...)
Show SMILES COc1ccc2[nH]cc(CCN)c2c1
Show InChI InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
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1.02E+3n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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1.15E+3n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM82422
PNG
(CAS_109872-41-5 | NSC_3035240 | RENZAPRIDE)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC1C2 |TLB:12:13:17.18.19:21|
Show InChI InChI=1S/C16H22ClN3O2/c1-22-15-8-13(18)12(17)7-11(15)16(21)19-14-4-6-20-5-2-3-10(14)9-20/h7-8,10,14H,2-6,9,18H2,1H3,(H,19,21)
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1.18E+3n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM82087
PNG
(2-(5-methoxy-1H-indol-3-yl)ethanamine | 5-MT | 5-M...)
Show SMILES COc1ccc2[nH]cc(CCN)c2c1
Show InChI InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
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2.08E+3n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM82087
PNG
(2-(5-methoxy-1H-indol-3-yl)ethanamine | 5-MT | 5-M...)
Show SMILES COc1ccc2[nH]cc(CCN)c2c1
Show InChI InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
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2.44E+3n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572505
PNG
(CHEMBL4865036)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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2.82E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50572510
PNG
(CHEMBL4853234)
Show SMILES Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)Nc1ccc2[nH]c(cc2c1)C(O)=O |r|
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3.08E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113437
BindingDB Entry DOI: 10.7270/Q22N5622
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50000492
PNG
((zacopride)4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 |(27.19,-33.96,;28.52,-34.73,;28.53,-36.27,;27.2,-37.04,;27.2,-38.58,;25.86,-39.35,;28.53,-39.36,;28.53,-40.89,;29.87,-38.58,;29.86,-37.03,;31.19,-36.26,;31.19,-34.72,;32.53,-37.02,;33.86,-36.25,;35.2,-37.02,;36.52,-36.25,;36.52,-34.71,;35.19,-33.94,;33.85,-34.71,;34.61,-36.04,;35.74,-34.91,)|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)
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3.60E+3n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by PDSP Ki Database




J Neurochem 70: 2252-61 (1998)


Article DOI: 10.1046/j.1471-4159.1998.70062252.x
BindingDB Entry DOI: 10.7270/Q2Z036PW
More data for this
Ligand-Target Pair
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