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Compile Data Set for Download or QSAR

Found 6213 hits with Last Name = 'white' and Initial = 'a'   
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
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)
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))		BDBM50590042
PNG
(CHEMBL5175981)
Show SMILES [H][C@]12CSc3nnc(SC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@H](CCCC)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)c1CCC2C(COC(=O)NCCN)C2CCc31 |r|
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>0.00549n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00793
BindingDB Entry DOI: 10.7270/Q20C50R5
More data for this
Ligand-Target Pair
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))		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))		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))		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))		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))		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))		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))		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))		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
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50327601
PNG
(6-(3-(4-(8-fluoronaphthalen-1-yl)piperazin-1-yl)pr...)
Show SMILES Fc1cccc2cccc(N3CCN(CCCOc4ccc5CNC(=O)c5c4)CC3)c12
Show InChI InChI=1S/C25H26FN3O2/c26-22-6-1-4-18-5-2-7-23(24(18)22)29-13-11-28(12-14-29)10-3-15-31-20-9-8-19-17-27-25(30)21(19)16-20/h1-2,4-9,16H,3,10-15,17H2,(H,27,30)
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 0.0141n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells

Bioorg Med Chem Lett 20: 5666-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.023
BindingDB Entry DOI: 10.7270/Q2HH6K9S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50327602
PNG
(6-(3-(4-(naphthalen-1-yl)piperazin-1-yl)propoxy)is...)
Show SMILES O=C1NCc2ccc(OCCCN3CCN(CC3)c3cccc4ccccc34)cc12
Show InChI InChI=1S/C25H27N3O2/c29-25-23-17-21(10-9-20(23)18-26-25)30-16-4-11-27-12-14-28(15-13-27)24-8-3-6-19-5-1-2-7-22(19)24/h1-3,5-10,17H,4,11-16,18H2,(H,26,29)
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 0.0152n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells

Bioorg Med Chem Lett 20: 5666-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.023
BindingDB Entry DOI: 10.7270/Q2HH6K9S
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
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
Guanylate cyclase soluble subunit alpha-1/beta-1


(Homo sapiens (Human))		BDBM280795
PNG
((S)-3-(2-{4-amino-2-[6- fluoro-1-(2-fluorobenzyl)-...)
Show SMILES CC(C)(Cc1csc(n1)[C@]1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2cc(F)ccc12)C(O)=O |r|
Show InChI InChI=1S/C29H25F2N7O3S/c1-28(2,27(40)41)11-16-13-42-26(33-16)29(3)20-22(32)34-24(35-23(20)36-25(29)39)21-17-9-8-15(30)10-19(17)38(37-21)12-14-6-4-5-7-18(14)31/h4-10,13H,11-12H2,1-3H3,(H,40,41)(H3,32,34,35,36,39)/t29-/m0/s1
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 0.0220n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding buffer was composed of 50 mM triethanolamine, pH 7.4, 3 mM MgCl2, 0.025% BSA, 2 mM dithiothreitol (DTT), 300 μM DETA/NO and 400 _...

US Patent US10428076 (2019)


BindingDB Entry DOI: 10.7270/Q22N54P9
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
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))		BDBM280795
PNG
((S)-3-(2-{4-amino-2-[6- fluoro-1-(2-fluorobenzyl)-...)
Show SMILES CC(C)(Cc1csc(n1)[C@]1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2cc(F)ccc12)C(O)=O |r|
Show InChI InChI=1S/C29H25F2N7O3S/c1-28(2,27(40)41)11-16-13-42-26(33-16)29(3)20-22(32)34-24(35-23(20)36-25(29)39)21-17-9-8-15(30)10-19(17)38(37-21)12-14-6-4-5-7-18(14)31/h4-10,13H,11-12H2,1-3H3,(H,40,41)(H3,32,34,35,36,39)/t29-/m0/s1
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 0.0220n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...

US Patent US10030027 (2018)


BindingDB Entry DOI: 10.7270/Q22N549C
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))		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))		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
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))		BDBM280822
PNG
((S)-2-(3-(4-{4-amino-2- [1-(2-fluorobenzyl)-1H- py...)
Show SMILES CC(C)(NC(=O)CCc1ccc(cc1)[C@]1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2ncccc12)C(O)=O |r|
Show InChI InChI=1S/C33H31FN8O4/c1-32(2,31(45)46)40-23(43)15-12-18-10-13-20(14-11-18)33(3)24-26(35)37-28(38-27(24)39-30(33)44)25-21-8-6-16-36-29(21)42(41-25)17-19-7-4-5-9-22(19)34/h4-11,13-14,16H,12,15,17H2,1-3H3,(H,40,43)(H,45,46)(H3,35,37,38,39,44)/t33-/m0/s1
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 0.0260n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...

US Patent US10030027 (2018)


BindingDB Entry DOI: 10.7270/Q22N549C
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1/beta-1


(Homo sapiens (Human))		BDBM280822
PNG
((S)-2-(3-(4-{4-amino-2- [1-(2-fluorobenzyl)-1H- py...)
Show SMILES CC(C)(NC(=O)CCc1ccc(cc1)[C@]1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2ncccc12)C(O)=O |r|
Show InChI InChI=1S/C33H31FN8O4/c1-32(2,31(45)46)40-23(43)15-12-18-10-13-20(14-11-18)33(3)24-26(35)37-28(38-27(24)39-30(33)44)25-21-8-6-16-36-29(21)42(41-25)17-19-7-4-5-9-22(19)34/h4-11,13-14,16H,12,15,17H2,1-3H3,(H,40,43)(H,45,46)(H3,35,37,38,39,44)/t33-/m0/s1
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 0.0260n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding buffer was composed of 50 mM triethanolamine, pH 7.4, 3 mM MgCl2, 0.025% BSA, 2 mM dithiothreitol (DTT), 300 μM DETA/NO and 400 _...

US Patent US10428076 (2019)


BindingDB Entry DOI: 10.7270/Q22N54P9
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
Guanylate cyclase soluble subunit alpha-1/beta-1


(Homo sapiens (Human))		BDBM280911
PNG
(3-(2-{4-amino-2- [6-chloro-1-(2- fluoro-3-methyl- ...)
Show SMILES Cc1cccc(Cn2nc(-c3nc4NC(=O)C(C)(c5nc(CC(C)(C)C(O)=O)co5)c4c(N)n3)c3ccc(Cl)cc23)c1F
Show InChI InChI=1S/C30H27ClFN7O4/c1-14-6-5-7-15(21(14)32)12-39-19-10-16(31)8-9-18(19)22(38-39)25-35-23(33)20-24(36-25)37-26(40)30(20,4)27-34-17(13-43-27)11-29(2,3)28(41)42/h5-10,13H,11-12H2,1-4H3,(H,41,42)(H3,33,35,36,37,40)
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 0.0290n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding buffer was composed of 50 mM triethanolamine, pH 7.4, 3 mM MgCl2, 0.025% BSA, 2 mM dithiothreitol (DTT), 300 μM DETA/NO and 400 _...

US Patent US10428076 (2019)


BindingDB Entry DOI: 10.7270/Q22N54P9
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))		BDBM280911
PNG
(3-(2-{4-amino-2- [6-chloro-1-(2- fluoro-3-methyl- ...)
Show SMILES Cc1cccc(Cn2nc(-c3nc4NC(=O)C(C)(c5nc(CC(C)(C)C(O)=O)co5)c4c(N)n3)c3ccc(Cl)cc23)c1F
Show InChI InChI=1S/C30H27ClFN7O4/c1-14-6-5-7-15(21(14)32)12-39-19-10-16(31)8-9-18(19)22(38-39)25-35-23(33)20-24(36-25)37-26(40)30(20,4)27-34-17(13-43-27)11-29(2,3)28(41)42/h5-10,13H,11-12H2,1-4H3,(H,41,42)(H3,33,35,36,37,40)
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 0.0290n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...

US Patent US10030027 (2018)


BindingDB Entry DOI: 10.7270/Q22N549C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50013388
PNG
(6-Ethyl-3-(1-hydroxy-cyclopropylmethyl)-11,11-dime...)
Show SMILES CCC12CCN(CC3(O)CC3)C(Cc3ccc(O)cc13)C2(C)C |TLB:6:5:20:19.13.12|
Show InChI InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3
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 0.0300n/an/an/an/an/an/an/an/a



SRI International

Curated by PDSP Ki Database




NIDA Res Monogr 178: 440-66 (1998)


BindingDB Entry DOI: 10.7270/Q23J3BH2
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))		BDBM280876
PNG
(3-(2-{4-amino- 2-[1-(cyclohexyl- methyl)-1H- pyraz...)
Show SMILES CC(C)(Cc1coc(n1)C1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(CC2CCCCC2)c2ncccc12)C(O)=O
Show InChI InChI=1S/C28H32N8O4/c1-27(2,26(38)39)12-16-14-40-25(31-16)28(3)18-20(29)32-22(33-21(18)34-24(28)37)19-17-10-7-11-30-23(17)36(35-19)13-15-8-5-4-6-9-15/h7,10-11,14-15H,4-6,8-9,12-13H2,1-3H3,(H,38,39)(H3,29,32,33,34,37)
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 0.0310n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...

US Patent US10030027 (2018)


BindingDB Entry DOI: 10.7270/Q22N549C
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1/beta-1


(Homo sapiens (Human))		BDBM280876
PNG
(3-(2-{4-amino- 2-[1-(cyclohexyl- methyl)-1H- pyraz...)
Show SMILES CC(C)(Cc1coc(n1)C1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(CC2CCCCC2)c2ncccc12)C(O)=O
Show InChI InChI=1S/C28H32N8O4/c1-27(2,26(38)39)12-16-14-40-25(31-16)28(3)18-20(29)32-22(33-21(18)34-24(28)37)19-17-10-7-11-30-23(17)36(35-19)13-15-8-5-4-6-9-15/h7,10-11,14-15H,4-6,8-9,12-13H2,1-3H3,(H,38,39)(H3,29,32,33,34,37)
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 0.0310n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding buffer was composed of 50 mM triethanolamine, pH 7.4, 3 mM MgCl2, 0.025% BSA, 2 mM dithiothreitol (DTT), 300 μM DETA/NO and 400 _...

US Patent US10428076 (2019)


BindingDB Entry DOI: 10.7270/Q22N54P9
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1/beta-1


(Homo sapiens (Human))		BDBM280914
PNG
((S)-3-(2-{4-amino- 2-[6-chloro-1- (2,3,6-trifluoro...)
Show SMILES CC(C)(Cc1csc(n1)[C@]1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2c(F)ccc(F)c2F)c2cc(Cl)ccc12)C(O)=O |r|
Show InChI InChI=1S/C29H23ClF3N7O3S/c1-28(2,27(42)43)9-13-11-44-26(35-13)29(3)19-22(34)36-24(37-23(19)38-25(29)41)21-14-5-4-12(30)8-18(14)40(39-21)10-15-16(31)6-7-17(32)20(15)33/h4-8,11H,9-10H2,1-3H3,(H,42,43)(H3,34,36,37,38,41)/t29-/m0/s1
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 0.0310n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding buffer was composed of 50 mM triethanolamine, pH 7.4, 3 mM MgCl2, 0.025% BSA, 2 mM dithiothreitol (DTT), 300 μM DETA/NO and 400 _...

US Patent US10428076 (2019)


BindingDB Entry DOI: 10.7270/Q22N54P9
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1/beta-1


(Homo sapiens (Human))		BDBM280904
PNG
(3-(2-{4-amino-2- [6-chloro-1-(2,3- difluorobenzyl)...)
Show SMILES CC(C)(Cc1coc(n1)C1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2cccc(F)c2F)c2cc(Cl)ccc12)C(O)=O
Show InChI InChI=1S/C29H24ClF2N7O4/c1-28(2,27(41)42)10-15-12-43-26(34-15)29(3)19-22(33)35-24(36-23(19)37-25(29)40)21-16-8-7-14(30)9-18(16)39(38-21)11-13-5-4-6-17(31)20(13)32/h4-9,12H,10-11H2,1-3H3,(H,41,42)(H3,33,35,36,37,40)
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 0.0310n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding buffer was composed of 50 mM triethanolamine, pH 7.4, 3 mM MgCl2, 0.025% BSA, 2 mM dithiothreitol (DTT), 300 μM DETA/NO and 400 _...

US Patent US10428076 (2019)


BindingDB Entry DOI: 10.7270/Q22N54P9
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
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))		BDBM280914
PNG
((S)-3-(2-{4-amino- 2-[6-chloro-1- (2,3,6-trifluoro...)
Show SMILES CC(C)(Cc1csc(n1)[C@]1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2c(F)ccc(F)c2F)c2cc(Cl)ccc12)C(O)=O |r|
Show InChI InChI=1S/C29H23ClF3N7O3S/c1-28(2,27(42)43)9-13-11-44-26(35-13)29(3)19-22(34)36-24(37-23(19)38-25(29)41)21-14-5-4-12(30)8-18(14)40(39-21)10-15-16(31)6-7-17(32)20(15)33/h4-8,11H,9-10H2,1-3H3,(H,42,43)(H3,34,36,37,38,41)/t29-/m0/s1
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 0.0310n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...

US Patent US10030027 (2018)


BindingDB Entry DOI: 10.7270/Q22N549C
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))		BDBM280904
PNG
(3-(2-{4-amino-2- [6-chloro-1-(2,3- difluorobenzyl)...)
Show SMILES CC(C)(Cc1coc(n1)C1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2cccc(F)c2F)c2cc(Cl)ccc12)C(O)=O
Show InChI InChI=1S/C29H24ClF2N7O4/c1-28(2,27(41)42)10-15-12-43-26(34-15)29(3)19-22(33)35-24(36-23(19)37-25(29)40)21-16-8-7-14(30)9-18(16)39(38-21)11-13-5-4-6-17(31)20(13)32/h4-9,12H,10-11H2,1-3H3,(H,41,42)(H3,33,35,36,37,40)
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 0.0310n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...

US Patent US10030027 (2018)


BindingDB Entry DOI: 10.7270/Q22N549C
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
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))		BDBM280821
PNG
((S)-(3-(4-{4-Amino-2-[1-(2-fluorobenzyl)-1H-pyrazo...)
Show SMILES C[C@]1(C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2ncccc12)c1ccc(CCC(=O)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C31H27FN8O4/c1-31(19-11-8-17(9-12-19)10-13-22(41)35-15-23(42)43)24-26(33)36-28(37-27(24)38-30(31)44)25-20-6-4-14-34-29(20)40(39-25)16-18-5-2-3-7-21(18)32/h2-9,11-12,14H,10,13,15-16H2,1H3,(H,35,41)(H,42,43)(H3,33,36,37,38,44)/t31-/m0/s1
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 0.0390n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...

US Patent US10030027 (2018)


BindingDB Entry DOI: 10.7270/Q22N549C
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1/beta-1


(Homo sapiens (Human))		BDBM280821
PNG
((S)-(3-(4-{4-Amino-2-[1-(2-fluorobenzyl)-1H-pyrazo...)
Show SMILES C[C@]1(C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2ncccc12)c1ccc(CCC(=O)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C31H27FN8O4/c1-31(19-11-8-17(9-12-19)10-13-22(41)35-15-23(42)43)24-26(33)36-28(37-27(24)38-30(31)44)25-20-6-4-14-34-29(20)40(39-25)16-18-5-2-3-7-21(18)32/h2-9,11-12,14H,10,13,15-16H2,1H3,(H,35,41)(H,42,43)(H3,33,36,37,38,44)/t31-/m0/s1
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 0.0390n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding buffer was composed of 50 mM triethanolamine, pH 7.4, 3 mM MgCl2, 0.025% BSA, 2 mM dithiothreitol (DTT), 300 μM DETA/NO and 400 _...

US Patent US10428076 (2019)


BindingDB Entry DOI: 10.7270/Q22N54P9
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1/beta-1


(Homo sapiens (Human))		BDBM280918
PNG
((S)-3-(2-{4-amino- 2-[6-fluoro-1-(3- fluorobenzyl)...)
Show SMILES CC(C)(Cc1csc(n1)[C@]1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2cccc(F)c2)c2cc(F)ccc12)C(O)=O |r|
Show InChI InChI=1S/C29H25F2N7O3S/c1-28(2,27(40)41)11-17-13-42-26(33-17)29(3)20-22(32)34-24(35-23(20)36-25(29)39)21-18-8-7-16(31)10-19(18)38(37-21)12-14-5-4-6-15(30)9-14/h4-10,13H,11-12H2,1-3H3,(H,40,41)(H3,32,34,35,36,39)/t29-/m0/s1
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 0.0410n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding buffer was composed of 50 mM triethanolamine, pH 7.4, 3 mM MgCl2, 0.025% BSA, 2 mM dithiothreitol (DTT), 300 μM DETA/NO and 400 _...

US Patent US10428076 (2019)


BindingDB Entry DOI: 10.7270/Q22N54P9
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))		BDBM280918
PNG
((S)-3-(2-{4-amino- 2-[6-fluoro-1-(3- fluorobenzyl)...)
Show SMILES CC(C)(Cc1csc(n1)[C@]1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2cccc(F)c2)c2cc(F)ccc12)C(O)=O |r|
Show InChI InChI=1S/C29H25F2N7O3S/c1-28(2,27(40)41)11-17-13-42-26(33-17)29(3)20-22(32)34-24(35-23(20)36-25(29)39)21-18-8-7-16(31)10-19(18)38(37-21)12-14-5-4-6-15(30)9-14/h4-10,13H,11-12H2,1-3H3,(H,40,41)(H3,32,34,35,36,39)/t29-/m0/s1
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 0.0410n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...

US Patent US10030027 (2018)


BindingDB Entry DOI: 10.7270/Q22N549C
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))		BDBM280824
PNG
((5S,2S)-2-(3-(4-{4- amino-2-[1-(2- fluorobenzyl)-1...)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)[C@]1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2ncccc12)C(O)=O |r|
Show InChI InChI=1S/C33H31FN8O4/c1-3-23(31(44)45)37-24(43)15-12-18-10-13-20(14-11-18)33(2)25-27(35)38-29(39-28(25)40-32(33)46)26-21-8-6-16-36-30(21)42(41-26)17-19-7-4-5-9-22(19)34/h4-11,13-14,16,23H,3,12,15,17H2,1-2H3,(H,37,43)(H,44,45)(H3,35,38,39,40,46)/t23-,33-/m0/s1
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 0.0420n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...

US Patent US10030027 (2018)


BindingDB Entry DOI: 10.7270/Q22N549C
More data for this
Ligand-Target Pair
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