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Compile Data Set for Download or QSAR

Found 25992 hits with Last Name = 'mor' and Initial = 'm'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50133524
PNG
(CHEMBL419773 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O
Show InChI InChI=1S/C21H20Cl2F2N6O3/c22-15-5-4-13(8-26)14(7-15)9-27-18(32)11-30-17(23)10-28-19(20(30)33)29-12-21(24,25)16-3-1-2-6-31(16)34/h1-7,10H,8-9,11-12,26H2,(H,27,32)(H,28,29)
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0.00340n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against thrombin (Factor IIa)


Bioorg Med Chem Lett 13: 3477-82 (2003)


BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17129
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN=C2)c1Cl |c:32|
Show InChI InChI=1S/C22H18Cl3N5O3S/c1-33-16-7-14(24)6-15(21(31)28-17-3-2-13(23)8-27-17)19(16)29-22(32)20-18(25)12(10-34-20)9-30-5-4-26-11-30/h2-3,6-8,10-11H,4-5,9H2,1H3,(H,29,32)(H,27,28,31)
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0.00400n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17127
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN=C2SC)c1Cl |c:32|
Show InChI InChI=1S/C23H20Cl3N5O3S2/c1-34-16-8-14(25)7-15(21(32)29-17-4-3-13(24)9-28-17)19(16)30-22(33)20-18(26)12(11-36-20)10-31-6-5-27-23(31)35-2/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)
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0.00400n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17122
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCC2)c1Cl |t:31|
Show InChI InChI=1S/C24H22Cl3N5O3S/c1-32(19-4-3-7-28-19)11-13-12-36-22(20(13)27)24(34)31-21-16(8-15(26)9-17(21)35-2)23(33)30-18-6-5-14(25)10-29-18/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,31,34)(H,29,30,33)
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0.00400n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17136
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES CCNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
Show InChI InChI=1S/C24H21Cl3N6O3S/c1-3-28-24-29-6-7-33(24)11-13-12-37-21(19(13)27)23(35)32-20-16(8-15(26)9-17(20)36-2)22(34)31-18-5-4-14(25)10-30-18/h4-10,12H,3,11H2,1-2H3,(H,28,29)(H,32,35)(H,30,31,34)
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0.00500n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17135
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
Show InChI InChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)
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0.00500n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM17134
PNG
(4-[(2-amino-1H-imidazol-1-yl)methyl]-3-chloro-N-{4...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2N)c1Cl
Show InChI InChI=1S/C22H17Cl3N6O3S/c1-34-15-7-13(24)6-14(20(32)29-16-3-2-12(23)8-28-16)18(15)30-21(33)19-17(25)11(10-35-19)9-31-5-4-27-22(31)26/h2-8,10H,9H2,1H3,(H2,26,27)(H,30,33)(H,28,29,32)
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0.00600n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17111
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl |t:31|
Show InChI InChI=1S/C23H20Cl3N5O4S/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)
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0.00700n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM17137
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2NC(C)C)c1Cl
Show InChI InChI=1S/C25H23Cl3N6O3S/c1-13(2)31-25-29-6-7-34(25)11-14-12-38-22(20(14)28)24(36)33-21-17(8-16(27)9-18(21)37-3)23(35)32-19-5-4-15(26)10-30-19/h4-10,12-13H,11H2,1-3H3,(H,29,31)(H,33,36)(H,30,32,35)
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0.00800n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17124
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCSC2=N)c1Cl
Show InChI InChI=1S/C22H18Cl3N5O3S2/c1-33-15-7-13(24)6-14(20(31)28-16-3-2-12(23)8-27-16)18(15)29-21(32)19-17(25)11(10-35-19)9-30-4-5-34-22(30)26/h2-3,6-8,10,26H,4-5,9H2,1H3,(H,29,32)(H,27,28,31)
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0.0100n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17131
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C(N)=N)c1Cl
Show InChI InChI=1S/C21H19Cl3N6O3S/c1-30(21(25)26)8-10-9-34-18(16(10)24)20(32)29-17-13(5-12(23)6-14(17)33-2)19(31)28-15-4-3-11(22)7-27-15/h3-7,9H,8H2,1-2H3,(H3,25,26)(H,29,32)(H,27,28,31)
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0.0100n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17130
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C(C)=N)c1Cl
Show InChI InChI=1S/C22H20Cl3N5O3S/c1-11(26)30(2)9-12-10-34-20(18(12)25)22(32)29-19-15(6-14(24)7-16(19)33-3)21(31)28-17-5-4-13(23)8-27-17/h4-8,10,26H,9H2,1-3H3,(H,29,32)(H,27,28,31)
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0.0100n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17123
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCOC2=N)c1Cl
Show InChI InChI=1S/C22H18Cl3N5O4S/c1-33-15-7-13(24)6-14(20(31)28-16-3-2-12(23)8-27-16)18(15)29-21(32)19-17(25)11(10-35-19)9-30-4-5-34-22(30)26/h2-3,6-8,10,26H,4-5,9H2,1H3,(H,29,32)(H,27,28,31)
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0.0100n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17133
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2C)c1Cl
Show InChI InChI=1S/C23H18Cl3N5O3S/c1-12-27-5-6-31(12)10-13-11-35-21(19(13)26)23(33)30-20-16(7-15(25)8-17(20)34-2)22(32)29-18-4-3-14(24)9-28-18/h3-9,11H,10H2,1-2H3,(H,30,33)(H,28,29,32)
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0.0100n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17125
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCNC2=N)c1Cl
Show InChI InChI=1S/C22H19Cl3N6O3S/c1-34-15-7-13(24)6-14(20(32)29-16-3-2-12(23)8-28-16)18(15)30-21(33)19-17(25)11(10-35-19)9-31-5-4-27-22(31)26/h2-3,6-8,10H,4-5,9H2,1H3,(H2,26,27)(H,30,33)(H,28,29,32)
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0.0100n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17128
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN=C2C)c1Cl |c:32|
Show InChI InChI=1S/C23H20Cl3N5O3S/c1-12-27-5-6-31(12)10-13-11-35-21(19(13)26)23(33)30-20-16(7-15(25)8-17(20)34-2)22(32)29-18-4-3-14(24)9-28-18/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)
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0.0100n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17118
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCCO2)c1Cl |t:31|
Show InChI InChI=1S/C24H22Cl3N5O4S/c1-32(24-28-6-3-7-36-24)11-13-12-37-21(19(13)27)23(34)31-20-16(8-15(26)9-17(20)35-2)22(33)30-18-5-4-14(25)10-29-18/h4-5,8-10,12H,3,6-7,11H2,1-2H3,(H,31,34)(H,29,30,33)
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0.0120n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17112
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES CCN(Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl)C1=NCCO1 |t:35|
Show InChI InChI=1S/C24H22Cl3N5O4S/c1-3-32(24-28-6-7-36-24)11-13-12-37-21(19(13)27)23(34)31-20-16(8-15(26)9-17(20)35-2)22(33)30-18-5-4-14(25)10-29-18/h4-5,8-10,12H,3,6-7,11H2,1-2H3,(H,31,34)(H,29,30,33)
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0.0120n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17104
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCN2CCCC2)c1Cl
Show InChI InChI=1S/C26H28Cl3N5O3S/c1-33(9-10-34-7-3-4-8-34)14-16-15-38-24(22(16)29)26(36)32-23-19(11-18(28)12-20(23)37-2)25(35)31-21-6-5-17(27)13-30-21/h5-6,11-13,15H,3-4,7-10,14H2,1-2H3,(H,32,36)(H,30,31,35)
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0.0190n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17107
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES CCNC(=O)N(C)Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
Show InChI InChI=1S/C23H22Cl3N5O4S/c1-4-27-23(34)31(2)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)35-3)21(32)29-17-6-5-13(24)9-28-17/h5-9,11H,4,10H2,1-3H3,(H,27,34)(H,30,33)(H,28,29,32)
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0.0200n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17138
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)c2ncc[nH]2)c1Cl
Show InChI InChI=1S/C23H19Cl3N6O3S/c1-32(23-27-5-6-28-23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)
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0.0200n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM86660
PNG
(OFQ/N UFP-102)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(F)cc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O
Show InChI InChI=1S/C73H123FN28O17/c1-41(92-57(107)39-91-70(119)59(43(3)104)102-68(117)53(34-44-24-26-46(74)27-25-44)94-58(108)38-90-56(106)37-89-55(105)36-85-35-45-16-5-4-6-17-45)61(110)96-50(21-13-31-86-71(79)80)65(114)99-49(20-9-12-30-77)67(116)101-54(40-103)69(118)93-42(2)62(111)97-51(22-14-32-87-72(81)82)66(115)98-48(19-8-11-29-76)64(113)100-52(23-15-33-88-73(83)84)63(112)95-47(60(78)109)18-7-10-28-75/h4-6,16-17,24-27,41-43,47-54,59,85,103-104H,7-15,18-23,28-40,75-77H2,1-3H3,(H2,78,109)(H,89,105)(H,90,106)(H,91,119)(H,92,107)(H,93,118)(H,94,108)(H,95,112)(H,96,110)(H,97,111)(H,98,115)(H,99,114)(H,100,113)(H,101,116)(H,102,117)(H4,79,80,86)(H4,81,82,87)(H4,83,84,88)/t41-,42-,43+,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1
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0.0210n/an/an/an/an/an/an/an/a



Section of Pharmacology

Curated by PDSP Ki Database




J Pharmacol Exp Ther 312: 1114-23 (2005)


Article DOI: 10.1124/jpet.104.077339
BindingDB Entry DOI: 10.7270/Q2222SC4
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17132
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2)c1Cl
Show InChI InChI=1S/C22H16Cl3N5O3S/c1-33-16-7-14(24)6-15(21(31)28-17-3-2-13(23)8-27-17)19(16)29-22(32)20-18(25)12(10-34-20)9-30-5-4-26-11-30/h2-8,10-11H,9H2,1H3,(H,29,32)(H,27,28,31)
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0.0220n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17110
PNG
(3-[({[4-chloro-5-({4-chloro-2-[(5-chloropyridin-2-...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C(=O)NCCC(O)=O)c1Cl
Show InChI InChI=1S/C24H22Cl3N5O6S/c1-32(24(37)28-6-5-18(33)34)10-12-11-39-21(19(12)27)23(36)31-20-15(7-14(26)8-16(20)38-2)22(35)30-17-4-3-13(25)9-29-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,28,37)(H,31,36)(H,33,34)(H,29,30,35)
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0.0220n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17103
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCCN(C)C)c1Cl
Show InChI InChI=1S/C25H28Cl3N5O3S/c1-32(2)8-5-9-33(3)13-15-14-37-23(21(15)28)25(35)31-22-18(10-17(27)11-19(22)36-4)24(34)30-20-7-6-16(26)12-29-20/h6-7,10-12,14H,5,8-9,13H2,1-4H3,(H,31,35)(H,29,30,34)
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0.0240n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17120
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCS2)c1Cl |t:31|
Show InChI InChI=1S/C23H20Cl3N5O3S2/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)
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0.0240n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17119
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)c2nc(O)co2)c1Cl
Show InChI InChI=1S/C23H18Cl3N5O5S/c1-31(23-29-17(32)9-36-23)8-11-10-37-20(18(11)26)22(34)30-19-14(5-13(25)6-15(19)35-2)21(33)28-16-4-3-12(24)7-27-16/h3-7,9-10,32H,8H2,1-2H3,(H,30,34)(H,27,28,33)
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0.0260n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50088963
PNG
(7-{6-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-2-isopr...)
Show SMILES CC(C)c1nc2ccc(OC3CCN(CC3)C(C)=N)cc2n1Cc1ccc2ccc(cc2c1)C(N)=N
Show InChI InChI=1S/C29H34N6O/c1-18(2)29-33-26-9-8-25(36-24-10-12-34(13-11-24)19(3)30)16-27(26)35(29)17-20-4-5-21-6-7-22(28(31)32)15-23(21)14-20/h4-9,14-16,18,24,30H,10-13,17H2,1-3H3,(H3,31,32)
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0.0260n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor X


Bioorg Med Chem Lett 10: 963-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GQ6X0N
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17106
PNG
(4-{[carbamoyl(methyl)amino]methyl}-3-chloro-N-{4-c...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C(N)=O)c1Cl
Show InChI InChI=1S/C21H18Cl3N5O4S/c1-29(21(25)32)8-10-9-34-18(16(10)24)20(31)28-17-13(5-12(23)6-14(17)33-2)19(30)27-15-4-3-11(22)7-26-15/h3-7,9H,8H2,1-2H3,(H2,25,32)(H,28,31)(H,26,27,30)
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0.0260n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50112518
PNG
(3-(3-{2-Ethyl-6-[1-(1-imino-ethyl)-piperidin-4-ylo...)
Show SMILES CCc1nc2ccc(OC3CCN(CC3)C(C)=N)cc2n1CC=Cc1cccc(N)c1 |w:23.26|
Show InChI InChI=1S/C25H31N5O/c1-3-25-28-23-10-9-22(31-21-11-14-29(15-12-21)18(2)26)17-24(23)30(25)13-5-7-19-6-4-8-20(27)16-19/h4-10,16-17,21,26H,3,11-15,27H2,1-2H3
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0.0280n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibitory potency against Coagulation factor Xa


Bioorg Med Chem Lett 12: 1311-4 (2002)


BindingDB Entry DOI: 10.7270/Q2X066CP
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50117886
PNG
(CHEMBL3612603)
Show SMILES CCC(=O)NCC1CCc2c(OC)cccc2N1C
Show InChI InChI=1/C15H22N2O2/c1-4-15(18)16-10-11-8-9-12-13(17(11)2)6-5-7-14(12)19-3/h5-7,11H,4,8-10H2,1-3H3,(H,16,18)
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0.0300n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino"Carlo Bo"

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins


J Med Chem 58: 7512-25 (2015)


BindingDB Entry DOI: 10.7270/Q20R9R6D
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17117
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES CCN(Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl)C1=NC(C)CO1 |t:35|
Show InChI InChI=1S/C25H24Cl3N5O4S/c1-4-33(25-30-13(2)11-37-25)10-14-12-38-22(20(14)28)24(35)32-21-17(7-16(27)8-18(21)36-3)23(34)31-19-6-5-15(26)9-29-19/h5-9,12-13H,4,10-11H2,1-3H3,(H,32,35)(H,29,31,34)
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0.0310n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50412728
PNG
(CHEMBL521523)
Show SMILES C[C@H]1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CC4CCNCC4)c3)ccc2F)CCN1 |r|
Show InChI InChI=1S/C32H39FN4O/c1-23-21-37(15-14-35-23)22-27-5-3-6-28(18-27)30-19-26(8-9-31(30)33)20-36-32(38)29-7-2-4-25(17-29)16-24-10-12-34-13-11-24/h2-9,17-19,23-24,34-35H,10-16,20-22H2,1H3,(H,36,38)/t23-/m0/s1
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0.0316n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 51: 5915-8 (2008)


Article DOI: 10.1021/jm800935u
BindingDB Entry DOI: 10.7270/Q21G0NHB
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50295693
PNG
((6S,9S,12S,15S,18S,21S)-1,21-diamino-6-((3R,8R,11S...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC1=O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)CN[C@@H](Cc1ccc(O)cc1)C(O)=O |r,wU:27.28,36.36,71.73,148.153,55.55,60.134,8.12,wD:112.115,4.4,97.100,93.131,82.84,16.24,134.137,44.44,64.69,156.161,120.123,(5.27,-20.83,;6.6,-20.06,;6.6,-18.52,;5.27,-17.75,;5.27,-16.21,;3.93,-15.44,;2.6,-16.21,;2.6,-17.75,;1.27,-15.44,;1.27,-13.9,;2.6,-13.13,;3.93,-13.9,;2.6,-11.59,;-.07,-16.21,;-1.4,-15.44,;-1.4,-13.9,;-2.73,-16.21,;-2.73,-17.75,;-1.4,-18.52,;-.07,-17.74,;1.27,-18.51,;1.27,-20.05,;-.08,-20.82,;-1.4,-20.05,;-4.07,-15.44,;-5.4,-16.21,;-5.4,-17.75,;-6.74,-15.44,;-8.07,-16.21,;-6.74,-13.9,;-8.07,-13.13,;-8.07,-11.59,;-9.4,-13.9,;6.6,-15.44,;6.6,-13.9,;7.93,-16.21,;9.27,-15.44,;9.27,-13.9,;10.6,-13.13,;10.6,-11.59,;11.94,-13.9,;10.6,-16.21,;10.6,-17.75,;11.94,-15.44,;13.27,-16.21,;13.27,-17.75,;11.94,-18.52,;11.94,-20.06,;10.6,-20.83,;10.6,-22.37,;9.27,-23.14,;11.94,-23.14,;14.6,-15.44,;14.6,-13.9,;15.94,-16.21,;17.27,-15.44,;17.27,-13.9,;15.94,-13.13,;15.71,-11.29,;14.63,-10.2,;15.04,-8.71,;16.59,-8.74,;17.38,-7.41,;18.92,-7.43,;16.62,-6.07,;15.22,-6.04,;14.79,-4.38,;16.14,-3.62,;17.27,-4.66,;18.6,-3.89,;18.6,-2.35,;19.94,-4.66,;19.94,-6.2,;21.27,-6.97,;21.27,-8.51,;19.94,-9.28,;19.94,-10.82,;18.6,-11.59,;21.27,-11.59,;21.27,-3.89,;22.61,-4.66,;22.61,-6.2,;23.94,-3.89,;23.94,-2.35,;22.61,-1.58,;22.61,-.04,;21.28,.73,;19.95,-.04,;19.95,-1.59,;21.27,-2.35,;25.27,-4.66,;26.61,-3.89,;26.61,-2.35,;27.94,-4.66,;27.94,-6.2,;26.61,-6.97,;25.27,-6.2,;26.61,-8.51,;27.94,-9.28,;27.94,-10.82,;29.27,-11.59,;29.27,-13.13,;30.61,-13.9,;31.94,-13.13,;30.61,-15.44,;25.27,-9.28,;25.27,-10.82,;23.94,-11.59,;26.61,-11.59,;26.61,-13.13,;25.27,-13.9,;23.94,-13.13,;25.27,-15.44,;26.61,-16.21,;26.61,-17.75,;27.94,-18.52,;25.27,-18.52,;23.94,-16.21,;22.61,-15.44,;22.61,-13.9,;21.27,-16.21,;21.27,-17.75,;19.94,-18.52,;19.94,-20.06,;18.6,-20.83,;19.94,-15.44,;18.6,-16.21,;18.6,-17.75,;29.27,-3.89,;30.61,-4.66,;29.27,-2.35,;13.71,-7.94,;13.71,-6.4,;12.38,-8.71,;11.04,-7.94,;11.05,-6.4,;9.71,-5.63,;8.29,-6.29,;7.28,-5.11,;8.05,-3.78,;7.58,-2.33,;8.6,-1.2,;10.11,-1.52,;10.57,-2.98,;9.54,-4.11,;9.71,-8.71,;9.71,-10.25,;8.38,-7.93,;7.04,-8.7,;7.04,-10.24,;5.71,-11.01,;5.7,-12.55,;7.19,-12.94,;5.3,-14.03,;5.71,-7.93,;4.38,-8.7,;3.04,-7.93,;3.04,-6.39,;1.71,-5.62,;1.72,-4.07,;.39,-3.3,;-.95,-4.07,;-2.28,-3.3,;-.94,-5.62,;.39,-6.38,;1.71,-8.7,;.38,-7.92,;1.71,-10.24,)|
Show InChI InChI=1S/C109H162N30O25S4/c1-58(2)45-75-91(148)123-55-86(142)125-70(27-17-39-118-107(112)113)95(152)138-89(60(5)6)104(161)135-78(48-62-23-13-10-14-24-62)98(155)129-74(29-19-41-120-109(116)117)105(162)139-42-20-30-84(139)103(160)137-83(102(159)133-79(50-64-53-121-69-26-16-15-25-67(64)69)96(153)124-65(33-36-85(111)141)54-122-81(106(163)164)49-63-31-34-66(140)35-32-63)57-168-167-56-82(101(158)128-73(38-44-166-8)93(150)131-75)136-92(149)71(28-18-40-119-108(114)115)126-97(154)76(46-59(3)4)132-94(151)72(37-43-165-7)127-100(157)80(52-88(145)146)134-99(156)77(47-61-21-11-9-12-22-61)130-90(147)68(110)51-87(143)144/h9-16,21-26,31-32,34-35,53,58-60,65,68,70-84,89,121-122,140H,17-20,27-30,33,36-52,54-57,110H2,1-8H3,(H2,111,141)(H,123,148)(H,124,153)(H,125,142)(H,126,154)(H,127,157)(H,128,158)(H,129,155)(H,130,147)(H,131,150)(H,132,151)(H,133,159)(H,134,156)(H,135,161)(H,136,149)(H,137,160)(H,138,152)(H,143,144)(H,145,146)(H,163,164)(H4,112,113,118)(H4,114,115,119)(H4,116,117,120)/t65-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,89-/m0/s1
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0.0340n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [35S] 4-(1-(3,4-difluorophenyl)-2-(ethyl(3-(6-fluoro-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-yl)propyl)amino)-2-oxoethyl)-3-oxopip...


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17126
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2cc(O)nc2N)c1Cl
Show InChI InChI=1S/C22H17Cl3N6O4S/c1-35-14-5-12(24)4-13(20(33)28-15-3-2-11(23)6-27-15)18(14)30-21(34)19-17(25)10(9-36-19)7-31-8-16(32)29-22(31)26/h2-6,8-9,32H,7H2,1H3,(H2,26,29)(H,30,34)(H,27,28,33)
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0.0340n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17109
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C(=O)NCCN2CCCC2)c1Cl
Show InChI InChI=1S/C27H29Cl3N6O4S/c1-35(27(39)31-7-10-36-8-3-4-9-36)14-16-15-41-24(22(16)30)26(38)34-23-19(11-18(29)12-20(23)40-2)25(37)33-21-6-5-17(28)13-32-21/h5-6,11-13,15H,3-4,7-10,14H2,1-2H3,(H,31,39)(H,34,38)(H,32,33,37)
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0.0360n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50366620
PNG
(RESINIFERATOXIN)
Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4OC5(Cc6ccccc6)O[C@@]4(C[C@@H](C)[C@]3(O5)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)C(C)=C)ccc1O |r,t:10,35,TLB:23:15:12:24.25.26,THB:16:15:12:24.25.26|
Show InChI InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35+,36?,37-/m1/s1
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0.0426n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system


Bioorg Med Chem 17: 690-8 (2009)


Article DOI: 10.1016/j.bmc.2008.11.085
BindingDB Entry DOI: 10.7270/Q2CJ8FCW
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17105
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)S(C)(=O)=O)c1Cl
Show InChI InChI=1S/C21H19Cl3N4O5S2/c1-28(35(3,31)32)9-11-10-34-19(17(11)24)21(30)27-18-14(6-13(23)7-15(18)33-2)20(29)26-16-5-4-12(22)8-25-16/h4-8,10H,9H2,1-3H3,(H,27,30)(H,25,26,29)
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0.0450n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50088944
PNG
(7-{2-tert-Butyl-6-[1-(1-imino-ethyl)-piperidin-4-y...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc2nc(n(Cc3ccc4ccc(cc4c3)C(N)=N)c2c1)C(C)(C)C
Show InChI InChI=1S/C30H36N6O/c1-19(31)35-13-11-24(12-14-35)37-25-9-10-26-27(17-25)36(29(34-26)30(2,3)4)18-20-5-6-21-7-8-22(28(32)33)16-23(21)15-20/h5-10,15-17,24,31H,11-14,18H2,1-4H3,(H3,32,33)
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0.0460n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor X


Bioorg Med Chem Lett 10: 963-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GQ6X0N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50133529
PNG
(CHEMBL420682 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C23H25ClN4O4S/c1-16-7-10-21(27-33(31,32)15-17-5-3-2-4-6-17)23(30)28(16)14-22(29)26-13-19-11-20(24)9-8-18(19)12-25/h2-11,27H,12-15,25H2,1H3,(H,26,29)
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0.0460n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against thrombin (Factor IIa)


Bioorg Med Chem Lett 13: 3477-82 (2003)


BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50094037
PNG
(2-Furan-2-yl-7-[3-(4-methoxy-phenyl)-propyl]-7H-py...)
Show SMILES COc1ccc(CCCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)cc1
Show InChI InChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)
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0.0480n/an/an/an/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Inhibitory activity against human adenosine A2A receptor expressed in HEK-293 cells by displacement of [3H]-SCH-58,261


J Med Chem 43: 4359-62 (2000)


BindingDB Entry DOI: 10.7270/Q2Z037C8
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17108
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C(=O)NCCO)c1Cl
Show InChI InChI=1S/C23H22Cl3N5O5S/c1-31(23(35)27-5-6-32)10-12-11-37-20(18(12)26)22(34)30-19-15(7-14(25)8-16(19)36-2)21(33)29-17-4-3-13(24)9-28-17/h3-4,7-9,11,32H,5-6,10H2,1-2H3,(H,27,35)(H,30,34)(H,28,29,33)
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0.0500n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50133521
PNG
(CHEMBL116202 | N-[2-(2-Amino-ethyl)-5-chloro-benzy...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CCN
Show InChI InChI=1S/C24H27ClN4O4S/c1-17-7-10-22(28-34(32,33)16-18-5-3-2-4-6-18)24(31)29(17)15-23(30)27-14-20-13-21(25)9-8-19(20)11-12-26/h2-10,13,28H,11-12,14-16,26H2,1H3,(H,27,30)
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0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against thrombin (Factor IIa)


Bioorg Med Chem Lett 13: 3477-82 (2003)


BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50295693
PNG
((6S,9S,12S,15S,18S,21S)-1,21-diamino-6-((3R,8R,11S...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC1=O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)CN[C@@H](Cc1ccc(O)cc1)C(O)=O |r,wU:27.28,36.36,71.73,148.153,55.55,60.134,8.12,wD:112.115,4.4,97.100,93.131,82.84,16.24,134.137,44.44,64.69,156.161,120.123,(5.27,-20.83,;6.6,-20.06,;6.6,-18.52,;5.27,-17.75,;5.27,-16.21,;3.93,-15.44,;2.6,-16.21,;2.6,-17.75,;1.27,-15.44,;1.27,-13.9,;2.6,-13.13,;3.93,-13.9,;2.6,-11.59,;-.07,-16.21,;-1.4,-15.44,;-1.4,-13.9,;-2.73,-16.21,;-2.73,-17.75,;-1.4,-18.52,;-.07,-17.74,;1.27,-18.51,;1.27,-20.05,;-.08,-20.82,;-1.4,-20.05,;-4.07,-15.44,;-5.4,-16.21,;-5.4,-17.75,;-6.74,-15.44,;-8.07,-16.21,;-6.74,-13.9,;-8.07,-13.13,;-8.07,-11.59,;-9.4,-13.9,;6.6,-15.44,;6.6,-13.9,;7.93,-16.21,;9.27,-15.44,;9.27,-13.9,;10.6,-13.13,;10.6,-11.59,;11.94,-13.9,;10.6,-16.21,;10.6,-17.75,;11.94,-15.44,;13.27,-16.21,;13.27,-17.75,;11.94,-18.52,;11.94,-20.06,;10.6,-20.83,;10.6,-22.37,;9.27,-23.14,;11.94,-23.14,;14.6,-15.44,;14.6,-13.9,;15.94,-16.21,;17.27,-15.44,;17.27,-13.9,;15.94,-13.13,;15.71,-11.29,;14.63,-10.2,;15.04,-8.71,;16.59,-8.74,;17.38,-7.41,;18.92,-7.43,;16.62,-6.07,;15.22,-6.04,;14.79,-4.38,;16.14,-3.62,;17.27,-4.66,;18.6,-3.89,;18.6,-2.35,;19.94,-4.66,;19.94,-6.2,;21.27,-6.97,;21.27,-8.51,;19.94,-9.28,;19.94,-10.82,;18.6,-11.59,;21.27,-11.59,;21.27,-3.89,;22.61,-4.66,;22.61,-6.2,;23.94,-3.89,;23.94,-2.35,;22.61,-1.58,;22.61,-.04,;21.28,.73,;19.95,-.04,;19.95,-1.59,;21.27,-2.35,;25.27,-4.66,;26.61,-3.89,;26.61,-2.35,;27.94,-4.66,;27.94,-6.2,;26.61,-6.97,;25.27,-6.2,;26.61,-8.51,;27.94,-9.28,;27.94,-10.82,;29.27,-11.59,;29.27,-13.13,;30.61,-13.9,;31.94,-13.13,;30.61,-15.44,;25.27,-9.28,;25.27,-10.82,;23.94,-11.59,;26.61,-11.59,;26.61,-13.13,;25.27,-13.9,;23.94,-13.13,;25.27,-15.44,;26.61,-16.21,;26.61,-17.75,;27.94,-18.52,;25.27,-18.52,;23.94,-16.21,;22.61,-15.44,;22.61,-13.9,;21.27,-16.21,;21.27,-17.75,;19.94,-18.52,;19.94,-20.06,;18.6,-20.83,;19.94,-15.44,;18.6,-16.21,;18.6,-17.75,;29.27,-3.89,;30.61,-4.66,;29.27,-2.35,;13.71,-7.94,;13.71,-6.4,;12.38,-8.71,;11.04,-7.94,;11.05,-6.4,;9.71,-5.63,;8.29,-6.29,;7.28,-5.11,;8.05,-3.78,;7.58,-2.33,;8.6,-1.2,;10.11,-1.52,;10.57,-2.98,;9.54,-4.11,;9.71,-8.71,;9.71,-10.25,;8.38,-7.93,;7.04,-8.7,;7.04,-10.24,;5.71,-11.01,;5.7,-12.55,;7.19,-12.94,;5.3,-14.03,;5.71,-7.93,;4.38,-8.7,;3.04,-7.93,;3.04,-6.39,;1.71,-5.62,;1.72,-4.07,;.39,-3.3,;-.95,-4.07,;-2.28,-3.3,;-.94,-5.62,;.39,-6.38,;1.71,-8.7,;.38,-7.92,;1.71,-10.24,)|
Show InChI InChI=1S/C109H162N30O25S4/c1-58(2)45-75-91(148)123-55-86(142)125-70(27-17-39-118-107(112)113)95(152)138-89(60(5)6)104(161)135-78(48-62-23-13-10-14-24-62)98(155)129-74(29-19-41-120-109(116)117)105(162)139-42-20-30-84(139)103(160)137-83(102(159)133-79(50-64-53-121-69-26-16-15-25-67(64)69)96(153)124-65(33-36-85(111)141)54-122-81(106(163)164)49-63-31-34-66(140)35-32-63)57-168-167-56-82(101(158)128-73(38-44-166-8)93(150)131-75)136-92(149)71(28-18-40-119-108(114)115)126-97(154)76(46-59(3)4)132-94(151)72(37-43-165-7)127-100(157)80(52-88(145)146)134-99(156)77(47-61-21-11-9-12-22-61)130-90(147)68(110)51-87(143)144/h9-16,21-26,31-32,34-35,53,58-60,65,68,70-84,89,121-122,140H,17-20,27-30,33,36-52,54-57,110H2,1-8H3,(H2,111,141)(H,123,148)(H,124,153)(H,125,142)(H,126,154)(H,127,157)(H,128,158)(H,129,155)(H,130,147)(H,131,150)(H,132,151)(H,133,159)(H,134,156)(H,135,161)(H,136,149)(H,137,160)(H,138,152)(H,143,144)(H,145,146)(H,163,164)(H4,112,113,118)(H4,114,115,119)(H4,116,117,120)/t65-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,89-/m0/s1
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0.0520n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [35S] 4-(1-(3,4-difluorophenyl)-2-(ethyl(3-(6-fluoro-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-yl)propyl)amino)-2-oxoethyl)-3-oxopip...


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17121
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)c2ncco2)c1Cl
Show InChI InChI=1S/C23H18Cl3N5O4S/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17/h3-9,11H,10H2,1-2H3,(H,30,33)(H,28,29,32)
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0.0590n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))
BDBM17135
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
Show InChI InChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)
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0.0600n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nociceptin receptor


(Homo sapiens (Human))
BDBM86660
PNG
(OFQ/N UFP-102)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(F)cc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O
Show InChI InChI=1S/C73H123FN28O17/c1-41(92-57(107)39-91-70(119)59(43(3)104)102-68(117)53(34-44-24-26-46(74)27-25-44)94-58(108)38-90-56(106)37-89-55(105)36-85-35-45-16-5-4-6-17-45)61(110)96-50(21-13-31-86-71(79)80)65(114)99-49(20-9-12-30-77)67(116)101-54(40-103)69(118)93-42(2)62(111)97-51(22-14-32-87-72(81)82)66(115)98-48(19-8-11-29-76)64(113)100-52(23-15-33-88-73(83)84)63(112)95-47(60(78)109)18-7-10-28-75/h4-6,16-17,24-27,41-43,47-54,59,85,103-104H,7-15,18-23,28-40,75-77H2,1-3H3,(H2,78,109)(H,89,105)(H,90,106)(H,91,119)(H,92,107)(H,93,118)(H,94,108)(H,95,112)(H,96,110)(H,97,111)(H,98,115)(H,99,114)(H,100,113)(H,101,116)(H,102,117)(H4,79,80,86)(H4,81,82,87)(H4,83,84,88)/t41-,42-,43+,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1
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0.0680n/an/an/an/an/an/an/an/a



Section of Pharmacology

Curated by PDSP Ki Database




J Pharmacol Exp Ther 312: 1114-23 (2005)


Article DOI: 10.1124/jpet.104.077339
BindingDB Entry DOI: 10.7270/Q2222SC4
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50112506
PNG
(3-(3-{4-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-3-ni...)
Show SMILES C\C(CNc1ccc(OC2CC[N+](CC2)=C(C)[NH-])c(c1)[N+]([O-])=O)=C/c1cccc(c1)C(N)=N |(8.92,-4.79,;7.58,-5.56,;6.23,-4.79,;6.23,-3.25,;4.91,-2.48,;3.57,-3.25,;2.24,-2.48,;2.24,-.94,;.91,-.17,;-.44,-.94,;-1.76,-.16,;-3.09,-.92,;-3.1,-2.46,;-1.76,-3.24,;-.44,-2.47,;-4.43,-3.23,;-5.78,-2.46,;-4.45,-4.77,;3.57,-.17,;4.91,-.94,;3.55,1.37,;4.9,2.14,;2.22,2.14,;7.56,-7.1,;8.89,-7.87,;8.91,-9.41,;10.25,-10.18,;11.58,-9.4,;11.57,-7.84,;10.22,-7.09,;12.9,-7.07,;12.88,-5.53,;14.23,-7.82,)|
Show InChI InChI=1S/C24H30N6O3/c1-16(12-18-4-3-5-19(13-18)24(26)27)15-28-20-6-7-23(22(14-20)30(31)32)33-21-8-10-29(11-9-21)17(2)25/h3-7,12-14,21,25,28H,8-11,15H2,1-2H3,(H3,26,27)/b16-12+
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0.0700n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Competitive inhibition of coagulation factor Xa


Bioorg Med Chem Lett 12: 1307-10 (2002)


BindingDB Entry DOI: 10.7270/Q21R6PV8
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50112502
PNG
(CHEMBL26299 | N-[3-(5-Carbamimidoyl-2-hydroxy-phen...)
Show SMILES CCOC(=O)CCC(=O)N(CC=Cc1cc(ccc1O)C(N)=N)c1ccc(OC2CCN(CC2)C(C)=N)c(c1)C(F)(F)F |w:12.12|
Show InChI InChI=1S/C30H36F3N5O5/c1-3-42-28(41)11-10-27(40)38(14-4-5-20-17-21(29(35)36)6-8-25(20)39)22-7-9-26(24(18-22)30(31,32)33)43-23-12-15-37(16-13-23)19(2)34/h4-9,17-18,23,34,39H,3,10-16H2,1-2H3,(H3,35,36)
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0.0700n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Competitive inhibition of coagulation factor Xa


Bioorg Med Chem Lett 12: 1307-10 (2002)


BindingDB Entry DOI: 10.7270/Q21R6PV8
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50247744
PNG
(CHEMBL504725 | [(1R,2R,6R,10S,11R,15S,17R)-13-benz...)
Show SMILES C[C@@H]1C[C@]2(OC3(Cc4ccccc4)O[C@@H]2[C@@H]2C=C(COC(=O)Cc4ccccc4F)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)C(C)=C |r,t:18,37,TLB:6:5:15:3.2.1,THB:4:5:15:3.2.1|
Show InChI InChI=1S/C36H37FO7/c1-21(2)34-17-23(4)36-27(32(34)42-35(43-34,44-36)19-24-10-6-5-7-11-24)15-25(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-26-12-8-9-13-28(26)37/h5-15,23,27,29,32,40H,1,16-20H2,2-4H3/t23-,27+,29-,32-,33-,34+,35?,36-/m1/s1
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0.0730n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system


Bioorg Med Chem 17: 690-8 (2009)


Article DOI: 10.1016/j.bmc.2008.11.085
BindingDB Entry DOI: 10.7270/Q2CJ8FCW
More data for this
Ligand-Target Pair
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