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Compile Data Set for Download or QSAR

Found 4364 hits with Last Name = 'tran' 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
Prothrombin


(Homo sapiens (Human))		BDBM50123490
PNG
(CHEMBL143418 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C21H23F2N7O2/c1-13-9-27-19(28-12-21(22,23)16-5-3-4-8-25-16)20(32)30(13)11-18(31)26-10-15-6-7-17(24)29-14(15)2/h3-9H,10-12H2,1-2H3,(H2,24,29)(H,26,31)(H,27,28)
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 0.0420n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin (IIa)

J Med Chem 46: 461-73 (2003)


Article DOI: 10.1021/jm020311f
BindingDB Entry DOI: 10.7270/Q2W958J5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50126304
PNG
(2-{6-Chloro-3-[2,2-difluoro-2-(1-oxy-pyridin-2-yl)...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2Cl)c1=O
Show InChI InChI=1S/C20H16Cl3F2N5O3/c21-13-4-5-14(22)12(7-13)8-26-17(31)10-29-16(23)9-27-18(19(29)32)28-11-20(24,25)15-3-1-2-6-30(15)33/h1-7,9H,8,10-11H2,(H,26,31)(H,27,28)
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 0.0870n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin

Bioorg Med Chem Lett 13: 1353-7 (2003)


BindingDB Entry DOI: 10.7270/Q2833RC9
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50454822
PNG
(CHEMBL2062141 | L-370518)
Show SMILES [H][C@@](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)(C(=O)C(=O)NC)[C@@]1([H])CC[C@H](N)CC1 |wU:1.0,wD:12.13,5.4,32.34,28.30,(9.54,-15.25,;8.45,-16.34,;7.42,-17.49,;5.92,-17.17,;5.44,-15.7,;4.89,-18.31,;5.21,-19.82,;3.87,-20.59,;2.73,-19.56,;3.35,-18.15,;2.58,-16.82,;3.35,-15.48,;1.04,-16.82,;.27,-15.48,;1.04,-14.15,;2.58,-14.15,;3.35,-12.82,;2.58,-11.48,;1.04,-11.48,;.27,-12.82,;.27,-18.15,;-1.27,-18.15,;7.98,-14.88,;6.47,-14.56,;9.01,-13.73,;10.51,-14.05,;8.53,-12.27,;9.56,-11.12,;9.96,-16.66,;8.87,-17.75,;10.99,-15.52,;12.5,-15.84,;12.97,-17.3,;14.48,-17.62,;11.94,-18.45,;10.44,-18.13,)|
Show InChI InChI=1S/C25H37N5O4/c1-27-19(15-16-7-4-3-5-8-16)25(34)30-14-6-9-20(30)23(32)29-21(22(31)24(33)28-2)17-10-12-18(26)13-11-17/h3-5,7-8,17-21,27H,6,9-15,26H2,1-2H3,(H,28,33)(H,29,32)/t17-,18-,19-,20+,21+/m1/s1
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 0.0900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was determined

J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50123504
PNG
(CHEMBL142546 | N-((6-amino-2-methylpyridin-3-yl)me...)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C22H24F2N6O2/c1-14-10-27-20(28-13-22(23,24)17-6-4-3-5-7-17)21(32)30(14)12-19(31)26-11-16-8-9-18(25)29-15(16)2/h3-10H,11-13H2,1-2H3,(H2,25,29)(H,26,31)(H,27,28)
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 0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin (IIa)

J Med Chem 46: 461-73 (2003)


Article DOI: 10.1021/jm020311f
BindingDB Entry DOI: 10.7270/Q2W958J5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50057828
PNG
((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...)
Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:21.24,wD:1.0,(8.37,-6.36,;9.7,-5.59,;9.7,-4.05,;11.04,-3.28,;12.58,-3.28,;13.35,-1.94,;12.56,-.61,;11.02,-.62,;10.27,-1.96,;8.35,-3.28,;8.35,-1.74,;7.03,-.97,;5.69,-1.74,;5.69,-3.28,;7.03,-4.05,;11.05,-6.36,;11.05,-7.9,;12.36,-5.59,;12.52,-4.05,;14.03,-3.73,;14.8,-5.05,;13.77,-6.2,;14.1,-7.71,;12.96,-8.74,;15.57,-8.18,;16.72,-7.15,;18.17,-7.61,;18.09,-8.95,;19.1,-10.37,;17.98,-11.46,;19.06,-12.54,;18.09,-10.21,;17.07,-8.71,)|
Show InChI InChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was determined

J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50070824
PNG
(CHEMBL47920 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C22H24ClN5O4S/c1-14-3-9-19(27-33(31,32)13-16-4-7-18(23)8-5-16)22(30)28(14)12-21(29)25-11-17-6-10-20(24)26-15(17)2/h3-10,27H,11-13H2,1-2H3,(H2,24,26)(H,25,29)
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 0.120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated to inhibit the thrombin enzyme

Bioorg Med Chem Lett 8: 1719-24 (1999)


BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)		BDBM81962
PNG
(S-L-365,260)
Show SMILES CN1c2ccccc2C(=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O)c1ccccc1 |r,c:9|
Show InChI InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m0/s1
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 0.148n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition by displacing [3H]CCK-8S against Cholecystokinin type A receptor of rat pancreatic membranes

J Med Chem 43: 3596-613 (2000)


Article DOI: 10.1021/jm990967h
BindingDB Entry DOI: 10.7270/Q26H4M5V
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)		BDBM50449787
PNG
(CHEMBL2062154 | PD-134308)
Show SMILES [H][C@@]12C[C@@]3([H])C[C@@]([H])(C1)C(OC(=O)N[C@](C)(Cc1c[nH]c4ccccc14)C(=O)NC[C@H](NC(=O)CCC(O)=O)c1ccccc1)[C@@]([H])(C2)C3 |wU:30.41,14.15,45.49,3.3,wD:6.6,1.0,TLB:5:3:47:9.6.8,10:9:47:3.48.2,THB:5:6:47:3.48.2,10:9:1.47.8:3.5.48,2:3:9:1.47.8,2:1:9:3.5.48,(-14.99,-2.1,;-13.56,-2.66,;-14.77,-3.94,;-13.26,-3.53,;-13.35,-5.06,;-11.86,-4.09,;-10.83,-2.82,;-9.38,-3.33,;-12.24,-3.16,;-10.83,-1.28,;-9.29,-1.31,;-8.5,.01,;-9.25,1.36,;-6.96,-.01,;-6.19,1.3,;-5.42,-.02,;-7.44,2.2,;-7.28,3.74,;-8.44,4.76,;-7.81,6.18,;-6.29,6.03,;-5.14,7.07,;-3.69,6.6,;-3.34,5.08,;-4.49,4.06,;-5.94,4.52,;-4.66,1.42,;-3.99,2.8,;-3.79,.15,;-2.27,.27,;-1.4,-1.02,;-2.08,-2.4,;-1.22,-3.69,;.32,-3.58,;-1.9,-5.07,;-3.43,-5.16,;-4.1,-6.57,;-5.64,-6.67,;-3.25,-7.83,;.14,-.91,;.99,-2.2,;2.51,-2.08,;3.19,-.7,;2.32,.59,;.8,.47,;-12.23,-.7,;-12.2,.82,;-13.58,-1.18,;-13.27,-1.94,)|
Show InChI InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21-,22+,24-,25+,29-,32?,35+/m0/s1
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 0.148n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition by displacing [3H]CCK-8S against Cholecystokinin type A receptor of rat pancreatic membranes

J Med Chem 43: 3596-613 (2000)


Article DOI: 10.1021/jm990967h
BindingDB Entry DOI: 10.7270/Q26H4M5V
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)		BDBM50005463
PNG
((R)-1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1 |r,c:9|
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
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 0.148n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition by displacing [3H]CCK-8S against Cholecystokinin type A receptor of rat pancreatic membranes

J Med Chem 43: 3596-613 (2000)


Article DOI: 10.1021/jm990967h
BindingDB Entry DOI: 10.7270/Q26H4M5V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50126303
PNG
(2-{6-Chloro-3-[2,2-difluoro-2-(1-oxy-pyridin-2-yl)...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2F)c1=O
Show InChI InChI=1S/C20H16Cl2F3N5O3/c21-13-4-5-14(23)12(7-13)8-26-17(31)10-29-16(22)9-27-18(19(29)32)28-11-20(24,25)15-3-1-2-6-30(15)33/h1-7,9H,8,10-11H2,(H,26,31)(H,27,28)
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 0.160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin

Bioorg Med Chem Lett 13: 1353-7 (2003)


BindingDB Entry DOI: 10.7270/Q2833RC9
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM82247
PNG
(8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1
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 0.170n/an/an/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 from canine striatum

J Med Chem 35: 67-72 (1992)


BindingDB Entry DOI: 10.7270/Q2P84CHC
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50472889
PNG
(CHEMBL415240)
Show SMILES [H][C@]12C[C@]3([H])C[C@]([H])(C1)CC(CN1c4ccccc4N(c4ccccc4)C(=O)C(NC(=O)Nc4cccc(CO)c4)C1=O)(C2)C3 |TLB:8:1:44:6.9.5,8:6:44:1.43.2,THB:2:3:9:1.43.8,2:1:9:3.44.5|
Show InChI InChI=1S/C34H36N4O4/c39-20-22-7-6-8-26(16-22)35-33(42)36-30-31(40)37(21-34-17-23-13-24(18-34)15-25(14-23)19-34)28-11-4-5-12-29(28)38(32(30)41)27-9-2-1-3-10-27/h1-12,16,23-25,30,39H,13-15,17-21H2,(H2,35,36,42)/t23-,24+,25-,30?,34?
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 0.178n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes

J Med Chem 43: 3596-613 (2000)


Article DOI: 10.1021/jm990967h
BindingDB Entry DOI: 10.7270/Q26H4M5V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50126309
PNG
(CHEMBL29744 | N-(3-Bromo-benzyl)-2-{6-chloro-3-[2,...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cccc(Br)c2)c1=O
Show InChI InChI=1S/C20H17BrClF2N5O3/c21-14-5-3-4-13(8-14)9-25-17(30)11-28-16(22)10-26-18(19(28)31)27-12-20(23,24)15-6-1-2-7-29(15)32/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)
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 0.190n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin

Bioorg Med Chem Lett 13: 1353-7 (2003)


BindingDB Entry DOI: 10.7270/Q2833RC9
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50472863
PNG
(CHEMBL333979)
Show SMILES CC(C)CCN1c2ccccc2N(c2ccccc2F)C(=O)C(NC(=O)Nc2cccc(c2)N(C)C)C1=O
Show InChI InChI=1S/C29H32FN5O3/c1-19(2)16-17-34-24-14-7-8-15-25(24)35(23-13-6-5-12-22(23)30)28(37)26(27(34)36)32-29(38)31-20-10-9-11-21(18-20)33(3)4/h5-15,18-19,26H,16-17H2,1-4H3,(H2,31,32,38)
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 0.209n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes

J Med Chem 43: 3596-613 (2000)


Article DOI: 10.1021/jm990967h
BindingDB Entry DOI: 10.7270/Q26H4M5V
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50472878
PNG
(CHEMBL331872)
Show SMILES Fc1ccccc1N1c2ccccc2N(CCC2CCCC2)C(=O)C(NC(=O)Nc2cccc(c2)C2N=NN=N2)C1=O |c:40,42|
Show InChI InChI=1S/C30H29FN8O3/c31-22-12-3-4-13-23(22)39-25-15-6-5-14-24(25)38(17-16-19-8-1-2-9-19)28(40)26(29(39)41)33-30(42)32-21-11-7-10-20(18-21)27-34-36-37-35-27/h3-7,10-15,18-19,26-27H,1-2,8-9,16-17H2,(H2,32,33,42)
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 0.224n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes

J Med Chem 43: 3596-613 (2000)


Article DOI: 10.1021/jm990967h
BindingDB Entry DOI: 10.7270/Q26H4M5V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50295066
PNG
((2S)-8-Methyl-2-{[4-(6-nitroquinolin-2-yl)piperazi...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)[N+]([O-])=O)COc3ccc2n1 |r|
Show InChI InChI=1S/C26H25N5O4/c1-17-2-5-21-23(27-17)7-8-24-26(21)35-20(16-34-24)15-29-10-12-30(13-11-29)25-9-3-18-14-19(31(32)33)4-6-22(18)28-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/m0/s1
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 0.25n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane

J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50472863
PNG
(CHEMBL333979)
Show SMILES CC(C)CCN1c2ccccc2N(c2ccccc2F)C(=O)C(NC(=O)Nc2cccc(c2)N(C)C)C1=O
Show InChI InChI=1S/C29H32FN5O3/c1-19(2)16-17-34-24-14-7-8-15-25(24)35(23-13-6-5-12-22(23)30)28(37)26(27(34)36)32-29(38)31-20-10-9-11-21(18-20)33(3)4/h5-15,18-19,26H,16-17H2,1-4H3,(H2,31,32,38)
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 0.251n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes

J Med Chem 43: 3596-613 (2000)


Article DOI: 10.1021/jm990967h
BindingDB Entry DOI: 10.7270/Q26H4M5V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50126300
PNG
(CHEMBL25845 | N-(3-Chloro-benzyl)-2-{6-chloro-3-[2...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C20H17Cl2F2N5O3/c21-14-5-3-4-13(8-14)9-25-17(30)11-28-16(22)10-26-18(19(28)31)27-12-20(23,24)15-6-1-2-7-29(15)32/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)
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 0.260n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin

Bioorg Med Chem Lett 13: 1353-7 (2003)


BindingDB Entry DOI: 10.7270/Q2833RC9
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50123496
PNG
(CHEMBL143138 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O
Show InChI InChI=1S/C21H25N7O2/c1-14-11-26-20(24-10-8-17-5-3-4-9-23-17)21(30)28(14)13-19(29)25-12-16-6-7-18(22)27-15(16)2/h3-7,9,11H,8,10,12-13H2,1-2H3,(H2,22,27)(H,24,26)(H,25,29)
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 0.270n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin (IIa)

J Med Chem 46: 461-73 (2003)


Article DOI: 10.1021/jm020311f
BindingDB Entry DOI: 10.7270/Q2W958J5
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50472898
PNG
(CHEMBL332902)
Show SMILES CC(C)(C)CCN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2cccc(c2)C2N=NN=N2)C1=O |c:37,39|
Show InChI InChI=1S/C29H30N8O3/c1-29(2,3)16-17-36-22-14-7-8-15-23(22)37(21-12-5-4-6-13-21)27(39)24(26(36)38)31-28(40)30-20-11-9-10-19(18-20)25-32-34-35-33-25/h4-15,18,24-25H,16-17H2,1-3H3,(H2,30,31,40)
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 0.288n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes

J Med Chem 43: 3596-613 (2000)


Article DOI: 10.1021/jm990967h
BindingDB Entry DOI: 10.7270/Q26H4M5V
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50473587
PNG
(CHEMBL410530)
Show SMILES O[C@H]1[C@@H](Cc2ccc(cc12)[N+]([O-])=O)N1CCC(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C22H24N2O5/c25-21-18-13-16(24(26)27)5-4-15(18)12-19(21)23-8-6-14(7-9-23)17-2-1-3-20-22(17)29-11-10-28-20/h1-5,13-14,19,21,25H,6-12H2/t19-,21-/m1/s1
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 0.288n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line

J Med Chem 45: 165-76 (2002)


Article DOI: 10.1021/jm010975+
BindingDB Entry DOI: 10.7270/Q25D8VK9
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50472855
PNG
(CHEMBL331468)
Show SMILES [H][C@]12C[C@]3([H])C[C@]([H])(C1)CC(CN1c4ccccc4N(c4ccccc4)C(=O)C(NC(=O)Nc4cccc(N)c4)C1=O)(C2)C3 |TLB:8:1:43:6.9.5,8:6:43:1.42.2,THB:2:3:9:1.42.8,2:1:9:3.43.5|
Show InChI InChI=1S/C33H35N5O3/c34-24-7-6-8-25(16-24)35-32(41)36-29-30(39)37(20-33-17-21-13-22(18-33)15-23(14-21)19-33)27-11-4-5-12-28(27)38(31(29)40)26-9-2-1-3-10-26/h1-12,16,21-23,29H,13-15,17-20,34H2,(H2,35,36,41)/t21-,22+,23-,29?,33?
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 0.295n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes

J Med Chem 43: 3596-613 (2000)


Article DOI: 10.1021/jm990967h
BindingDB Entry DOI: 10.7270/Q26H4M5V
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50473612
PNG
(CHEMBL45966)
Show SMILES O[C@H]1[C@@H](Cc2cc(F)ccc12)N1CCC(CC1)c1cccc2CCCOc12
Show InChI InChI=1S/C23H26FNO2/c24-18-6-7-19-17(13-18)14-21(22(19)26)25-10-8-15(9-11-25)20-5-1-3-16-4-2-12-27-23(16)20/h1,3,5-7,13,15,21-22,26H,2,4,8-12,14H2/t21-,22-/m1/s1
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 0.302n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line

J Med Chem 45: 165-76 (2002)


Article DOI: 10.1021/jm010975+
BindingDB Entry DOI: 10.7270/Q25D8VK9
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50472870
PNG
(CHEMBL331975)
Show SMILES CN(C)c1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3)C2=O)c1
Show InChI InChI=1S/C30H35N5O3/c1-30(2,3)18-19-34-24-16-9-10-17-25(24)35(22-13-7-6-8-14-22)28(37)26(27(34)36)32-29(38)31-21-12-11-15-23(20-21)33(4)5/h6-17,20,26H,18-19H2,1-5H3,(H2,31,32,38)
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 0.302n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes

J Med Chem 43: 3596-613 (2000)


Article DOI: 10.1021/jm990967h
BindingDB Entry DOI: 10.7270/Q26H4M5V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50066331
PNG
((S)-1-[(R)-2-Cyclohexyl-2-(diethylcarbamoylmethyl-...)
Show SMILES CCN(CC)C(=O)CN[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C26H38Cl2N4O3/c1-3-31(4-2)23(33)17-29-24(18-9-6-5-7-10-18)26(35)32-14-8-11-22(32)25(34)30-16-19-15-20(27)12-13-21(19)28/h12-13,15,18,22,24,29H,3-11,14,16-17H2,1-2H3,(H,30,34)/t22-,24+/m0/s1
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 0.310n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated on serine protease thrombin.

J Med Chem 41: 3210-9 (1998)


Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50138479
PNG
((1R,3R,5S)-8-((S)-8-Methoxy-2,3-dihydro-benzo[1,4]...)
Show SMILES COc1cccc2OC[C@H](CN3[C@H]4CC[C@@H]3C[C@](O)(C4)c3cccc(c3)C(F)(F)F)Oc12 |THB:10:11:17.16.19:14.13|
Show InChI InChI=1S/C24H26F3NO4/c1-30-20-6-3-7-21-22(20)32-19(14-31-21)13-28-17-8-9-18(28)12-23(29,11-17)15-4-2-5-16(10-15)24(25,26)27/h2-7,10,17-19,29H,8-9,11-14H2,1H3/t17-,18+,19-,23+/m0/s1
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 0.330n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells

Bioorg Med Chem Lett 14: 515-8 (2003)


BindingDB Entry DOI: 10.7270/Q247499J
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50069189
PNG
(CHEMBL353431 | N-(6-Amino-2,4-dimethyl-pyridin-3-y...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C23H27N5O4S/c1-15-11-21(24)26-17(3)19(15)12-25-22(29)13-28-16(2)9-10-20(23(28)30)27-33(31,32)14-18-7-5-4-6-8-18/h4-11,27H,12-14H2,1-3H3,(H2,24,26)(H,25,29)
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 0.330n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was evaluated

Bioorg Med Chem Lett 8: 817-22 (1999)


BindingDB Entry DOI: 10.7270/Q2JH3K9Z
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50472884
PNG
(CHEMBL121021)
Show SMILES CSc1cccc(NC(=O)NC2C(=O)N(CCC(C)C)c3ccccc3N(c3ccccc3F)C2=O)c1
Show InChI InChI=1S/C28H29FN4O3S/c1-18(2)15-16-32-23-13-6-7-14-24(23)33(22-12-5-4-11-21(22)29)27(35)25(26(32)34)31-28(36)30-19-9-8-10-20(17-19)37-3/h4-14,17-18,25H,15-16H2,1-3H3,(H2,30,31,36)
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 0.331n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes

J Med Chem 43: 3596-613 (2000)


Article DOI: 10.1021/jm990967h
BindingDB Entry DOI: 10.7270/Q26H4M5V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50067795
PNG
(CHEMBL138855 | N-(6-Amino-2,4-dimethyl-pyridin-3-y...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
Show InChI InChI=1S/C23H28N6O2/c1-15-11-20(24)28-17(3)19(15)13-26-21(30)14-29-16(2)12-27-22(23(29)31)25-10-9-18-7-5-4-6-8-18/h4-8,11-12H,9-10,13-14H2,1-3H3,(H2,24,28)(H,25,27)(H,26,30)
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 0.350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against thrombin (IIa) was determined

J Med Chem 41: 4466-74 (1998)


Article DOI: 10.1021/jm980368v
BindingDB Entry DOI: 10.7270/Q2KK99X0
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50449787
PNG
(CHEMBL2062154 | PD-134308)
Show SMILES [H][C@@]12C[C@@]3([H])C[C@@]([H])(C1)C(OC(=O)N[C@](C)(Cc1c[nH]c4ccccc14)C(=O)NC[C@H](NC(=O)CCC(O)=O)c1ccccc1)[C@@]([H])(C2)C3 |wU:30.41,14.15,45.49,3.3,wD:6.6,1.0,TLB:5:3:47:9.6.8,10:9:47:3.48.2,THB:5:6:47:3.48.2,10:9:1.47.8:3.5.48,2:3:9:1.47.8,2:1:9:3.5.48,(-14.99,-2.1,;-13.56,-2.66,;-14.77,-3.94,;-13.26,-3.53,;-13.35,-5.06,;-11.86,-4.09,;-10.83,-2.82,;-9.38,-3.33,;-12.24,-3.16,;-10.83,-1.28,;-9.29,-1.31,;-8.5,.01,;-9.25,1.36,;-6.96,-.01,;-6.19,1.3,;-5.42,-.02,;-7.44,2.2,;-7.28,3.74,;-8.44,4.76,;-7.81,6.18,;-6.29,6.03,;-5.14,7.07,;-3.69,6.6,;-3.34,5.08,;-4.49,4.06,;-5.94,4.52,;-4.66,1.42,;-3.99,2.8,;-3.79,.15,;-2.27,.27,;-1.4,-1.02,;-2.08,-2.4,;-1.22,-3.69,;.32,-3.58,;-1.9,-5.07,;-3.43,-5.16,;-4.1,-6.57,;-5.64,-6.67,;-3.25,-7.83,;.14,-.91,;.99,-2.2,;2.51,-2.08,;3.19,-.7,;2.32,.59,;.8,.47,;-12.23,-.7,;-12.2,.82,;-13.58,-1.18,;-13.27,-1.94,)|
Show InChI InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21-,22+,24-,25+,29-,32?,35+/m0/s1
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 0.355n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition by displacing [3H]CCK-8S against human Cholecystokinin type B receptor

J Med Chem 43: 3596-613 (2000)


Article DOI: 10.1021/jm990967h
BindingDB Entry DOI: 10.7270/Q26H4M5V
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50472854
PNG
(CHEMBL330977)
Show SMILES [H][C@]12C[C@]3([H])C[C@]([H])(C1)CC(CN1c4ccccc4N(c4ccccc4)C(=O)C(NC(=O)Nc4ccccc4)C1=O)(C2)C3 |TLB:8:1:42:6.9.5,8:6:42:1.41.2,THB:2:3:9:1.41.8,2:1:9:3.42.5|
Show InChI InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40)/t22-,23+,24-,29?,33?
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 0.372n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition by displacing [3H]CCK-8S against human Cholecystokinin type B receptor

J Med Chem 43: 3596-613 (2000)


Article DOI: 10.1021/jm990967h
BindingDB Entry DOI: 10.7270/Q26H4M5V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50123486
PNG
(2-[6-Cyano-3-(2,2-difluoro-2-pyridin-2-yl-ethylami...)
Show SMILES Cc1ccnc(CNC(=O)Cn2c(cnc(NCC(F)(F)c3ccccn3)c2=O)C#N)c1F
Show InChI InChI=1S/C21H18F3N7O2/c1-13-5-7-26-15(18(13)22)10-28-17(32)11-31-14(8-25)9-29-19(20(31)33)30-12-21(23,24)16-4-2-3-6-27-16/h2-7,9H,10-12H2,1H3,(H,28,32)(H,29,30)
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 0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin (IIa)

J Med Chem 46: 461-73 (2003)


Article DOI: 10.1021/jm020311f
BindingDB Entry DOI: 10.7270/Q2W958J5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50396146
PNG
(CHEMBL51457)
Show SMILES O[C@H]1[C@@H](Cc2cc(F)ccc12)N1CCC(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C22H24FNO3/c23-16-4-5-17-15(12-16)13-19(21(17)25)24-8-6-14(7-9-24)18-2-1-3-20-22(18)27-11-10-26-20/h1-5,12,14,19,21,25H,6-11,13H2/t19-,21-/m1/s1
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 0.437n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line

J Med Chem 45: 165-76 (2002)


Article DOI: 10.1021/jm010975+
BindingDB Entry DOI: 10.7270/Q25D8VK9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50473603
PNG
(CHEMBL298096)
Show SMILES COc1ccc2C[C@H]([C@H](O)c2c1)N1CCN(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C22H26N2O4/c1-26-16-6-5-15-13-19(21(25)17(15)14-16)24-9-7-23(8-10-24)18-3-2-4-20-22(18)28-12-11-27-20/h2-6,14,19,21,25H,7-13H2,1H3/t19-,21-/m1/s1
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 0.447n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line

J Med Chem 45: 165-76 (2002)


Article DOI: 10.1021/jm010975+
BindingDB Entry DOI: 10.7270/Q25D8VK9
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50066338
PNG
(CHEMBL327115 | [2-({[(S)-1-((R)-2-Amino-2-cyclohex...)
Show SMILES CCOC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
Show InChI InChI=1S/C24H34ClN3O5/c1-2-32-21(29)15-33-20-11-10-18(25)13-17(20)14-27-23(30)19-9-6-12-28(19)24(31)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)/t19-,22+/m0/s1
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 0.450n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated on serine protease thrombin.

J Med Chem 41: 3210-9 (1998)


Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50472887
PNG
(CHEMBL330773)
Show SMILES CSc1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3)C2=O)c1
Show InChI InChI=1S/C29H32N4O3S/c1-29(2,3)17-18-32-23-15-8-9-16-24(23)33(21-12-6-5-7-13-21)27(35)25(26(32)34)31-28(36)30-20-11-10-14-22(19-20)37-4/h5-16,19,25H,17-18H2,1-4H3,(H2,30,31,36)
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 0.490n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes

J Med Chem 43: 3596-613 (2000)


Article DOI: 10.1021/jm990967h
BindingDB Entry DOI: 10.7270/Q26H4M5V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50164264
PNG
((S)-1-(9-Hydroxy-9H-fluorene-9-carbonyl)-pyrrolidi...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc12
Show InChI InChI=1S/C27H26ClN3O3/c28-19-12-11-17(15-29)18(14-19)16-30-25(32)24-10-5-13-31(24)26(33)27(34)22-8-3-1-6-20(22)21-7-2-4-9-23(21)27/h1-4,6-9,11-12,14,24,34H,5,10,13,15-16,29H2,(H,30,32)/t24-/m0/s1
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 0.490n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor II (thrombin) of human

J Med Chem 48: 2282-93 (2005)


Article DOI: 10.1021/jm049423s
BindingDB Entry DOI: 10.7270/Q2BR8RPD
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50069190
PNG
(CHEMBL287614 | N-(1-Carbamimidoyl-piperidin-4-ylme...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCN(CC1)C(N)=N
Show InChI InChI=1S/C22H30N6O4S/c1-16-7-8-19(26-33(31,32)15-18-5-3-2-4-6-18)21(30)28(16)14-20(29)25-13-17-9-11-27(12-10-17)22(23)24/h2-8,17,26H,9-15H2,1H3,(H3,23,24)(H,25,29)
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 0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was evaluated

Bioorg Med Chem Lett 8: 817-22 (1999)


BindingDB Entry DOI: 10.7270/Q2JH3K9Z
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50067796
PNG
(CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28)
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 0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated to inhibit the thrombin enzyme

Bioorg Med Chem Lett 8: 1719-24 (1999)


BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50066332
PNG
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(N)=O
Show InChI InChI=1S/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/t17-,20+/m0/s1
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 0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated on serine protease thrombin.

J Med Chem 41: 3210-9 (1998)


Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50067796
PNG
(CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28)
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 0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was evaluated

Bioorg Med Chem Lett 8: 817-22 (1999)


BindingDB Entry DOI: 10.7270/Q2JH3K9Z
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50067796
PNG
(CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28)
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 0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against thrombin (IIa) was determined

J Med Chem 41: 4466-74 (1998)


Article DOI: 10.1021/jm980368v
BindingDB Entry DOI: 10.7270/Q2KK99X0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM86708
PNG
(CAS_146714-97-8 | CHEMBL31354 | CHEMBL514874 | CHE...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
Show InChI InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
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 0.501n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line

J Med Chem 45: 165-76 (2002)


Article DOI: 10.1021/jm010975+
BindingDB Entry DOI: 10.7270/Q25D8VK9
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50067798
PNG
(CHEMBL336438 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncc(C)n(CC(=O)NCc2ccc(N)nc2C)c1=O
Show InChI InChI=1S/C23H28N6O2/c1-15(11-18-7-5-4-6-8-18)27-22-23(31)29(16(2)12-26-22)14-21(30)25-13-19-9-10-20(24)28-17(19)3/h4-10,12,15H,11,13-14H2,1-3H3,(H2,24,28)(H,25,30)(H,26,27)/t15-/m1/s1
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 0.520n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against thrombin (IIa) was determined

J Med Chem 41: 4466-74 (1998)


Article DOI: 10.1021/jm980368v
BindingDB Entry DOI: 10.7270/Q2KK99X0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50473604
PNG
(CHEMBL48767)
Show SMILES O[C@H]1[C@@H](Cc2cc3OCOc3cc12)N1CCC(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C23H25NO5/c25-22-17-12-21-20(28-13-29-21)11-15(17)10-18(22)24-6-4-14(5-7-24)16-2-1-3-19-23(16)27-9-8-26-19/h1-3,11-12,14,18,22,25H,4-10,13H2/t18-,22-/m1/s1
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 0.525n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line

J Med Chem 45: 165-76 (2002)


Article DOI: 10.1021/jm010975+
BindingDB Entry DOI: 10.7270/Q25D8VK9
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50123479
PNG
(CHEMBL143008 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2cccnc2)c1=O
Show InChI InChI=1S/C21H25N7O2/c1-14-10-26-20(24-9-7-16-4-3-8-23-11-16)21(30)28(14)13-19(29)25-12-17-5-6-18(22)27-15(17)2/h3-6,8,10-11H,7,9,12-13H2,1-2H3,(H2,22,27)(H,24,26)(H,25,29)
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 0.540n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin (IIa)

J Med Chem 46: 461-73 (2003)


Article DOI: 10.1021/jm020311f
BindingDB Entry DOI: 10.7270/Q2W958J5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50473592
PNG
(CHEMBL301806)
Show SMILES Cc1ccc2C[C@H]([C@H](O)c2c1)N1CCC(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C23H27NO3/c1-15-5-6-17-14-20(22(25)19(17)13-15)24-9-7-16(8-10-24)18-3-2-4-21-23(18)27-12-11-26-21/h2-6,13,16,20,22,25H,7-12,14H2,1H3/t20-,22-/m1/s1
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 0.550n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line

J Med Chem 45: 165-76 (2002)


Article DOI: 10.1021/jm010975+
BindingDB Entry DOI: 10.7270/Q25D8VK9
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50164256
PNG
((S)-1-(2-Hydroxy-2,2-diphenyl-acetyl)-pyrrolidine-...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H28ClN3O3/c28-23-14-13-19(17-29)20(16-23)18-30-25(32)24-12-7-15-31(24)26(33)27(34,21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13-14,16,24,34H,7,12,15,17-18,29H2,(H,30,32)/t24-/m0/s1
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 0.550n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor II (thrombin) of human

J Med Chem 48: 2282-93 (2005)


Article DOI: 10.1021/jm049423s
BindingDB Entry DOI: 10.7270/Q2BR8RPD
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50472864
PNG
(CHEMBL402702)
Show SMILES [H][C@]12C[C@]3([H])C[C@]([H])(C1)CC(CN1c4ccccc4N(c4ccccc4)C(=O)C(NC(=O)Nc4cccc(c4)C(=O)OCCN4CCOCC4)C1=O)(C2)C3 |TLB:5:3:52:6.9.8,THB:2:3:9:1.52.8,2:1:9:3.53.5,5:6:52:3.53.2|
Show InChI InChI=1S/C40H45N5O6/c46-36-35(42-39(49)41-31-8-6-7-30(22-31)38(48)51-18-15-43-13-16-50-17-14-43)37(47)45(32-9-2-1-3-10-32)34-12-5-4-11-33(34)44(36)26-40-23-27-19-28(24-40)21-29(20-27)25-40/h1-12,22,27-29,35H,13-21,23-26H2,(H2,41,42,49)/t27-,28+,29-,35?,40?
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 0.562n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes

J Med Chem 43: 3596-613 (2000)


Article DOI: 10.1021/jm990967h
BindingDB Entry DOI: 10.7270/Q26H4M5V
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))		BDBM50472853
PNG
(CHEMBL331244)
Show SMILES [H][C@]12C[C@]3([H])C[C@]([H])(C1)CC(CN1c4ccccc4N(c4ccccc4)C(=O)C(NC(=O)Nc4cccc(O)c4)C1=O)(C2)C3 |TLB:8:1:43:6.9.5,8:6:43:1.42.2,THB:2:3:9:1.42.8,2:1:9:3.43.5|
Show InChI InChI=1S/C33H34N4O4/c38-26-10-6-7-24(16-26)34-32(41)35-29-30(39)36(20-33-17-21-13-22(18-33)15-23(14-21)19-33)27-11-4-5-12-28(27)37(31(29)40)25-8-2-1-3-9-25/h1-12,16,21-23,29,38H,13-15,17-20H2,(H2,34,35,41)/t21-,22+,23-,29?,33?
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 0.575n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes

J Med Chem 43: 3596-613 (2000)


Article DOI: 10.1021/jm990967h
BindingDB Entry DOI: 10.7270/Q26H4M5V
More data for this
Ligand-Target Pair
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