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Compile Data Set for Download or QSAR

Found 3385 hits with Last Name = 'maryanoff' and Initial = 'be'   
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))
BDBM14073
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...)
Show SMILES CN[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C34H39N7O3S/c1-37-29(28(22-12-4-2-5-13-22)23-14-6-3-7-15-23)33(44)41-21-11-18-26(41)31(43)39-25(17-10-20-38-34(35)36)30(42)32-40-24-16-8-9-19-27(24)45-32/h2-9,12-16,19,25-26,28-29,37H,10-11,17-18,20-21H2,1H3,(H,39,43)(H4,35,36,38)/t25-,26-,29+/m0/s1
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0.000650 -72.4 4.5n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14073
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...)
Show SMILES CN[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C34H39N7O3S/c1-37-29(28(22-12-4-2-5-13-22)23-14-6-3-7-15-23)33(44)41-21-11-18-26(41)31(43)39-25(17-10-20-38-34(35)36)30(42)32-40-24-16-8-9-19-27(24)45-32/h2-9,12-16,19,25-26,28-29,37H,10-11,17-18,20-21H2,1H3,(H,39,43)(H4,35,36,38)/t25-,26-,29+/m0/s1
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0.000650n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14073
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...)
Show SMILES CN[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C34H39N7O3S/c1-37-29(28(22-12-4-2-5-13-22)23-14-6-3-7-15-23)33(44)41-21-11-18-26(41)31(43)39-25(17-10-20-38-34(35)36)30(42)32-40-24-16-8-9-19-27(24)45-32/h2-9,12-16,19,25-26,28-29,37H,10-11,17-18,20-21H2,1H3,(H,39,43)(H4,35,36,38)/t25-,26-,29+/m0/s1
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0.000650n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


J Med Chem 47: 769-87 (2004)


Article DOI: 10.1021/jm030493t
BindingDB Entry DOI: 10.7270/Q2251HN2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14065
PNG
((2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C27H33N7O3S/c28-18(16-17-8-2-1-3-9-17)26(37)34-15-7-12-21(34)24(36)32-20(11-6-14-31-27(29)30)23(35)25-33-19-10-4-5-13-22(19)38-25/h1-5,8-10,13,18,20-21H,6-7,11-12,14-16,28H2,(H,32,36)(H4,29,30,31)/t18-,20?,21+/m1/s1
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0.00550 -66.9 21n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14127
PNG
(2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylami...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(cc2s1)C(N)=O
Show InChI InChI=1S/C29H36N8O4S/c1-33-21(15-17-7-3-2-4-8-17)28(41)37-14-6-10-22(37)26(40)35-20(9-5-13-34-29(31)32)24(38)27-36-19-12-11-18(25(30)39)16-23(19)42-27/h2-4,7-8,11-12,16,20-22,33H,5-6,9-10,13-15H2,1H3,(H2,30,39)(H,35,40)(H4,31,32,34)/t20?,21-,22+/m1/s1
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0.00700n/a 5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50328697
PNG
((R)-5-guanidino-N-(2-((S)-5-guanidino-1-oxo-1-(thi...)
Show SMILES NC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C24H36N10O5S2/c25-23(26)30-10-4-8-17(20(36)22-29-12-13-40-22)33-19(35)14-32-21(37)18(9-5-11-31-24(27)28)34-41(38,39)15-16-6-2-1-3-7-16/h1-3,6-7,12-13,17-18,34H,4-5,8-11,14-15H2,(H,32,37)(H,33,35)(H4,25,26,30)(H4,27,28,31)/t17-,18+/m0/s1
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0.0140n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14076
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...)
Show SMILES CN[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C27H39N7O3S/c1-30-22(17-9-3-2-4-10-17)26(37)34-16-8-13-20(34)24(36)32-19(12-7-15-31-27(28)29)23(35)25-33-18-11-5-6-14-21(18)38-25/h5-6,11,14,17,19-20,22,30H,2-4,7-10,12-13,15-16H2,1H3,(H,32,36)(H4,28,29,31)/t19-,20-,22+/m0/s1
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0.0180 -63.8 5.30n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50139746
PNG
((S)-1-((R)-3-Cyclohexyl-2-methylamino-propionyl)-p...)
Show SMILES CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H41N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h5-6,11,14,18,20-22,31H,2-4,7-10,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20-,21+,22-/m0/s1
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0.0180n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


J Med Chem 47: 769-87 (2004)


Article DOI: 10.1021/jm030493t
BindingDB Entry DOI: 10.7270/Q2251HN2
More data for this
Ligand-Target Pair
UTS2R


(RAT)
BDBM50320472
PNG
((3S,6S,9S,15S)-3-((4R,7S,10S,13S,16S,19R)-13-((1H-...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1)C(O)=O
Show InChI InChI=1S/C66H86N14O16S2/c1-34(2)54(66(95)96)80-64(93)51-33-98-97-32-50(77-62(91)49(29-53(83)84)73-57(86)36(4)71-65(94)55(37(5)81)79-52(82)31-70-56(85)35(3)68)63(92)75-46(26-38-15-7-6-8-16-38)59(88)76-48(28-42-30-69-44-20-12-11-19-43(42)44)61(90)72-45(21-13-14-24-67)58(87)74-47(60(89)78-51)27-39-22-23-40-17-9-10-18-41(40)25-39/h6-12,15-20,22-23,25,30,34-37,45-51,54-55,69,81H,13-14,21,24,26-29,31-33,67-68H2,1-5H3,(H,70,85)(H,71,94)(H,72,90)(H,73,86)(H,74,87)(H,75,92)(H,76,88)(H,77,91)(H,78,89)(H,79,82)(H,80,93)(H,83,84)(H,95,96)/t35-,36-,37+,45-,46-,47-,48-,49-,50-,51-,54-,55-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]U2 from rat urotensin 2 receptor expressed in CHO cells


J Med Chem 53: 2695-708 (2010)


Article DOI: 10.1021/jm901294u
BindingDB Entry DOI: 10.7270/Q20G3K9N
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50095523
PNG
(CHEMBL285231 | [(S)-2-methyl-1-((S)-2-{(S)-2-methy...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nnc(Cc2cccc(C)c2)o1
Show InChI InChI=1S/C33H41N5O6/c1-20(2)27(29(39)31-37-36-26(44-31)18-24-14-9-11-22(5)17-24)34-30(40)25-15-10-16-38(25)32(41)28(21(3)4)35-33(42)43-19-23-12-7-6-8-13-23/h6-9,11-14,17,20-21,25,27-28H,10,15-16,18-19H2,1-5H3,(H,34,40)(H,35,42)/t25-,27-,28-/m0/s1
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0.0250n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50374350
PNG
(CHEMBL403098)
Show SMILES COC(=O)c1ccc2nc(oc2c1)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(C)C
Show InChI InChI=1S/C38H41ClN6O10S/c1-20(2)30(32(46)35-41-27-17-10-23(37(50)54-5)19-29(27)55-35)42-34(48)28-7-6-18-45(28)36(49)31(21(3)4)43-33(47)22-8-13-25(14-9-22)40-38(51)44-56(52,53)26-15-11-24(39)12-16-26/h8-17,19-21,28,30-31H,6-7,18H2,1-5H3,(H,42,48)(H,43,47)(H2,40,44,51)/t28-,30-,31-/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50029246
PNG
(1-[5-(4-Benzofuran-7-yl-piperazin-1-ylmethyl)-thio...)
Show SMILES O=C1CCCCN1Cc1ccc(CN2CCN(CC2)c2cccc3ccoc23)s1
Show InChI InChI=1S/C23H27N3O2S/c27-22-6-1-2-10-26(22)17-20-8-7-19(29-20)16-24-11-13-25(14-12-24)21-5-3-4-18-9-15-28-23(18)21/h3-5,7-9,15H,1-2,6,10-14,16-17H2
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0.0700n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101


J Med Chem 38: 4198-210 (1995)


Article DOI: 10.1021/jm00021a009
BindingDB Entry DOI: 10.7270/Q2GX4C61
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50076232
PNG
((1S,7S)-7-Amino-7-benzyl-8-oxo-hexahydro-pyrazolo[...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C30H40N8O4/c31-29(32)35-16-7-12-23(25(39)27(41)34-17-13-21-8-3-1-4-9-21)36-26(40)24-14-18-37-19-15-30(33,28(42)38(24)37)20-22-10-5-2-6-11-22/h1-6,8-11,23-24H,7,12-20,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t23-,24-,30+/m0/s1
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0.0710n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50069019
PNG
(7-Chloro-1-(4-fluoro-phenyl)-8,9-dimethoxy-4-methy...)
Show SMILES COc1c2N(CC3CN(C)CCc(c23)c(Cl)c1OC)c1ccc(F)cc1
Show InChI InChI=1S/C20H22ClFN2O2/c1-23-9-8-15-16-12(10-23)11-24(14-6-4-13(22)5-7-14)18(16)20(26-3)19(25-2)17(15)21/h4-7,12H,8-11H2,1-3H3
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0.0900n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Affinity for 5-hydroxytryptamine 2 receptor


Bioorg Med Chem Lett 8: 983-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00138-3
BindingDB Entry DOI: 10.7270/Q2Q81C7Z
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50161518
PNG
(1-(oxazolo[4,5-b]pyridin-2-yl)-6-phenylhexan-1-one...)
Show SMILES O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
Show InChI InChI=1S/C18H18N2O2/c21-15(18-20-17-16(22-18)12-7-13-19-17)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2
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0.0940n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAAH


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 18: 2865-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.087
BindingDB Entry DOI: 10.7270/Q2FJ2HP3
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031203
PNG
(2-{(S)-2-[((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfon...)
Show SMILES COC(=O)c1ccc2nc(oc2c1)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(C)C)C(C)C
Show InChI InChI=1S/C38H40ClN5O10S/c1-20(2)30(32(45)36-40-27-17-12-24(38(50)53-5)19-29(27)54-36)41-35(48)28-7-6-18-44(28)37(49)31(21(3)4)42-33(46)22-8-10-23(11-9-22)34(47)43-55(51,52)26-15-13-25(39)14-16-26/h8-17,19-21,28,30-31H,6-7,18H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t28-,30-,31-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14066
PNG
((2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamid...)
Show SMILES CN[C@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H34FN7O3S/c1-32-21(16-17-10-12-18(29)13-11-17)27(39)36-15-5-8-22(36)25(38)34-20(7-4-14-33-28(30)31)24(37)26-35-19-6-2-3-9-23(19)40-26/h2-3,6,9-13,20-22,32H,4-5,7-8,14-16H2,1H3,(H,34,38)(H4,30,31,33)/t20?,21-,22+/m1/s1
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0.120 -58.9 15n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
UTS2R


(RAT)
BDBM50302273
PNG
((4R,7S,10S,13S,16S,19R)-13-((1H-indol-3-yl)methyl)...)
Show SMILES CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1S/C47H55N9O7S2/c1-28(57)51-41-27-65-64-26-40(42(49)58)56-45(61)38(23-30-18-19-31-13-5-6-14-32(31)21-30)53-43(59)36(17-9-10-20-48)52-46(62)39(24-33-25-50-35-16-8-7-15-34(33)35)55-44(60)37(54-47(41)63)22-29-11-3-2-4-12-29/h2-8,11-16,18-19,21,25,36-41,50H,9-10,17,20,22-24,26-27,48H2,1H3,(H2,49,58)(H,51,57)(H,52,62)(H,53,59)(H,54,63)(H,55,60)(H,56,61)/t36-,37-,38-,39-,40-,41-/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin 2 from rat urotensin 2 receptor expressed in CHOK1 cells by scintillation proximity assay


J Med Chem 52: 7432-45 (2009)


Article DOI: 10.1021/jm900683d
BindingDB Entry DOI: 10.7270/Q2S75GD7
More data for this
Ligand-Target Pair
UTS2R


(RAT)
BDBM50302273
PNG
((4R,7S,10S,13S,16S,19R)-13-((1H-indol-3-yl)methyl)...)
Show SMILES CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1S/C47H55N9O7S2/c1-28(57)51-41-27-65-64-26-40(42(49)58)56-45(61)38(23-30-18-19-31-13-5-6-14-32(31)21-30)53-43(59)36(17-9-10-20-48)52-46(62)39(24-33-25-50-35-16-8-7-15-34(33)35)55-44(60)37(54-47(41)63)22-29-11-3-2-4-12-29/h2-8,11-16,18-19,21,25,36-41,50H,9-10,17,20,22-24,26-27,48H2,1H3,(H2,49,58)(H,51,57)(H,52,62)(H,53,59)(H,54,63)(H,55,60)(H,56,61)/t36-,37-,38-,39-,40-,41-/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]U2 from rat urotensin 2 receptor expressed in CHO cells


J Med Chem 53: 2695-708 (2010)


Article DOI: 10.1021/jm901294u
BindingDB Entry DOI: 10.7270/Q20G3K9N
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50029326
PNG
(8-{3-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl...)
Show SMILES CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CC4(CCCC4)CC3=O)c2)CC1
Show InChI InChI=1S/C30H39N3O3/c1-23(2)36-27-11-4-3-10-26(27)32-16-14-31(15-17-32)21-24-8-7-9-25(18-24)22-33-28(34)19-30(20-29(33)35)12-5-6-13-30/h3-4,7-11,18,23H,5-6,12-17,19-22H2,1-2H3
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0.130n/an/an/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.


J Med Chem 38: 4211-22 (1995)


Article DOI: 10.1021/jm00021a010
BindingDB Entry DOI: 10.7270/Q2C53MH2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14123
PNG
((2S)-N-[5-carbamimidamido-1-(6-methoxy-1,3-benzoth...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(OC)cc2s1
Show InChI InChI=1S/C29H37N7O4S/c1-32-22(16-18-8-4-3-5-9-18)28(39)36-15-7-11-23(36)26(38)34-21(10-6-14-33-29(30)31)25(37)27-35-20-13-12-19(40-2)17-24(20)41-27/h3-5,8-9,12-13,17,21-23,32H,6-7,10-11,14-16H2,1-2H3,(H,34,38)(H4,30,31,33)/t21?,22-,23+/m1/s1
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0.140n/a 5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
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
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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0.140n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine receptor D1


J Med Chem 30: 1433-54 (1987)


Article DOI: 10.1021/jm00391a028
BindingDB Entry DOI: 10.7270/Q2D50NJ3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50374357
PNG
(CHEMBL404043)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccc(OC)cc2s1
Show InChI InChI=1S/C29H37N7O4S/c1-32-22(16-18-8-4-3-5-9-18)28(39)36-15-7-11-23(36)26(38)34-21(10-6-14-33-29(30)31)25(37)27-35-20-13-12-19(40-2)17-24(20)41-27/h3-5,8-9,12-13,17,21-23,32H,6-7,10-11,14-16H2,1-2H3,(H,34,38)(H4,30,31,33)/t21-,22+,23-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14125
PNG
((2S)-N-[5-carbamimidamido-1-(6-fluoro-1,3-benzothi...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C28H34FN7O3S/c1-32-21(15-17-7-3-2-4-8-17)27(39)36-14-6-10-22(36)25(38)34-20(9-5-13-33-28(30)31)24(37)26-35-19-12-11-18(29)16-23(19)40-26/h2-4,7-8,11-12,16,20-22,32H,5-6,9-10,13-15H2,1H3,(H,34,38)(H4,30,31,33)/t20?,21-,22+/m1/s1
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0.150n/a 7.5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50374356
PNG
(CHEMBL404042)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C28H34FN7O3S/c1-32-21(15-17-7-3-2-4-8-17)27(39)36-14-6-10-22(36)25(38)34-20(9-5-13-33-28(30)31)24(37)26-35-19-12-11-18(29)16-23(19)40-26/h2-4,7-8,11-12,16,20-22,32H,5-6,9-10,13-15H2,1H3,(H,34,38)(H4,30,31,33)/t20-,21+,22-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50028288
PNG
(6-(4-Chloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrol...)
Show SMILES Clc1ccc(cc1)C1CN2CCC[C@H]2c2ccccc12
Show InChI InChI=1S/C18H18ClN/c19-14-9-7-13(8-10-14)17-12-20-11-3-6-18(20)16-5-2-1-4-15(16)17/h1-2,4-5,7-10,17-18H,3,6,11-12H2/t17?,18-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of norepinephrine (NE) into rat brain synaptosomes


J Med Chem 27: 943-6 (1984)


Article DOI: 10.1021/jm00374a001
BindingDB Entry DOI: 10.7270/Q2VT1SPH
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50367554
PNG
(CHEMBL1743782)
Show SMILES Clc1ccc(cc1)[C@@H]1CN2CCC[C@@H]2c2ccccc12
Show InChI InChI=1S/C18H18ClN/c19-14-9-7-13(8-10-14)17-12-20-11-3-6-18(20)16-5-2-1-4-15(16)17/h1-2,4-5,7-10,17-18H,3,6,11-12H2/t17-,18+/m0/s1
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0.160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes


J Med Chem 30: 1433-54 (1987)


Article DOI: 10.1021/jm00391a028
BindingDB Entry DOI: 10.7270/Q2D50NJ3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14068
PNG
((2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamid...)
Show SMILES CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H41N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h5-6,11,14,18,20-22,31H,2-4,7-10,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20?,21-,22+/m1/s1
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0.180 -57.9 48n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
UTS2R


(RAT)
BDBM50320454
PNG
(AGTAD[CFWKYC]V | CHEMBL1163463)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
Show InChI InChI=1S/C62H84N14O17S2/c1-31(2)50(62(92)93)76-60(90)47-30-95-94-29-46(73-58(88)45(26-49(80)81)69-53(83)33(4)67-61(91)51(34(5)77)75-48(79)28-66-52(82)32(3)64)59(89)71-42(23-35-13-7-6-8-14-35)55(85)72-44(25-37-27-65-40-16-10-9-15-39(37)40)57(87)68-41(17-11-12-22-63)54(84)70-43(56(86)74-47)24-36-18-20-38(78)21-19-36/h6-10,13-16,18-21,27,31-34,41-47,50-51,65,77-78H,11-12,17,22-26,28-30,63-64H2,1-5H3,(H,66,82)(H,67,91)(H,68,87)(H,69,83)(H,70,84)(H,71,89)(H,72,85)(H,73,88)(H,74,86)(H,75,79)(H,76,90)(H,80,81)(H,92,93)/t32-,33-,34+,41-,42-,43-,44-,45-,46-,47-,50-,51-/m0/s1
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0.190n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]U2 from rat urotensin 2 receptor expressed in CHO cells


J Med Chem 53: 2695-708 (2010)


Article DOI: 10.1021/jm901294u
BindingDB Entry DOI: 10.7270/Q20G3K9N
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12676
PNG
(1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-N-[...)
Show SMILES CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37)
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0.190n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


J Med Chem 51: 282-97 (2008)


Article DOI: 10.1021/jm701217r
BindingDB Entry DOI: 10.7270/Q2K64HTF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228853
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H35N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,31H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20-,21+,22-/m0/s1
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0.190n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin.


J Med Chem 39: 3039-43 (1996)


Article DOI: 10.1021/jm9603274
BindingDB Entry DOI: 10.7270/Q24B3208
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14071
PNG
((2S)-1-(2-amino-2-benzylpropanoyl)-N-[1-(1,3-benzo...)
Show SMILES CC(N)(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H35N7O3S/c1-28(31,17-18-9-3-2-4-10-18)26(38)35-16-8-13-21(35)24(37)33-20(12-7-15-32-27(29)30)23(36)25-34-19-11-5-6-14-22(19)39-25/h2-6,9-11,14,20-21H,7-8,12-13,15-17,31H2,1H3,(H,33,37)(H4,29,30,32)/t20?,21-,28?/m0/s1
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0.200 -57.6 3.5n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14063
PNG
((2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamid...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H35N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,31H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20?,21-,22+/m1/s1
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0.200 -57.6 29n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50228837
PNG
(2-(3-(biphenyl-4-yl)propanoyl)oxazole-5-carbonitri...)
Show SMILES O=C(CCc1ccc(cc1)-c1ccccc1)c1ncc(o1)C#N
Show InChI InChI=1S/C19H14N2O2/c20-12-17-13-21-19(23-17)18(22)11-8-14-6-9-16(10-7-14)15-4-2-1-3-5-15/h1-7,9-10,13H,8,11H2
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0.200n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of rat FAAH


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031198
PNG
(1-(4-(((S)-1-((S)-2-(((S)-1-(benzo[d]oxazol-2-yl)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2ccccc2o1
Show InChI InChI=1S/C36H39ClN6O8S/c1-20(2)29(31(44)34-39-26-8-5-6-10-28(26)51-34)40-33(46)27-9-7-19-43(27)35(47)30(21(3)4)41-32(45)22-11-15-24(16-12-22)38-36(48)42-52(49,50)25-17-13-23(37)14-18-25/h5-6,8,10-18,20-21,27,29-30H,7,9,19H2,1-4H3,(H,40,46)(H,41,45)(H2,38,42,48)/t27-,29-,30-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228853
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H35N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,31H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20-,21+,22-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


J Med Chem 47: 769-87 (2004)


Article DOI: 10.1021/jm030493t
BindingDB Entry DOI: 10.7270/Q2251HN2
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.200n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Affinity for Dopamine receptor D2


Bioorg Med Chem Lett 8: 983-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00138-3
BindingDB Entry DOI: 10.7270/Q2Q81C7Z
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50452190
PNG
(CHEMBL2093944)
Show SMILES Nc1ccc(cc1)[C@H]1CN2CCC[C@H]2c2ccccc12
Show InChI InChI=1S/C18H20N2.BrH/c19-14-9-7-13(8-10-14)17-12-20-11-3-6-18(20)16-5-2-1-4-15(16)17;/h1-2,4-5,7-10,17-18H,3,6,11-12,19H2;1H/t17-,18+;/m1./s1
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0.200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of norepinephrine (NE) into rat brain synaptosomes


J Med Chem 27: 943-6 (1984)


Article DOI: 10.1021/jm00374a001
BindingDB Entry DOI: 10.7270/Q2VT1SPH
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
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0.200n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Affinity for 5-hydroxytryptamine 2 receptor


Bioorg Med Chem Lett 8: 983-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00138-3
BindingDB Entry DOI: 10.7270/Q2Q81C7Z
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.200n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone


J Med Chem 38: 4198-210 (1995)


Article DOI: 10.1021/jm00021a009
BindingDB Entry DOI: 10.7270/Q2GX4C61
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228853
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C28H35N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,31H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20-,21+,22-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50374345
PNG
(CHEMBL256253)
Show SMILES NC(N)=NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C24H31N7O5S2/c25-24(26)28-10-4-7-18(21(33)23-27-11-12-37-23)29-22(34)19-9-8-17-13-30(14-20(32)31(17)19)38(35,36)15-16-5-2-1-3-6-16/h1-3,5-6,11-12,17-19H,4,7-10,13-15H2,(H,29,34)(H4,25,26,28)/t17-,18-,19-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50374347
PNG
(CHEMBL270680)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2ccc(cc2o1)C(N)=O
Show InChI InChI=1S/C37H39ClN6O9S/c1-19(2)29(31(45)36-40-26-16-11-23(32(39)46)18-28(26)53-36)41-35(49)27-6-5-17-44(27)37(50)30(20(3)4)42-33(47)21-7-9-22(10-8-21)34(48)43-54(51,52)25-14-12-24(38)13-15-25/h7-16,18-20,27,29-30H,5-6,17H2,1-4H3,(H2,39,46)(H,41,49)(H,42,47)(H,43,48)/t27-,29-,30-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50161518
PNG
(1-(oxazolo[4,5-b]pyridin-2-yl)-6-phenylhexan-1-one...)
Show SMILES O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
Show InChI InChI=1S/C18H18N2O2/c21-15(18-20-17-16(22-18)12-7-13-19-17)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2
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0.200n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of rat FAAH


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50367584
PNG
(CHEMBL1743810)
Show SMILES Nc1ccc(cc1)[C@@H]1CN2CCC[C@@H]2c2ccccc12
Show InChI InChI=1S/C18H20N2/c19-14-9-7-13(8-10-14)17-12-20-11-3-6-18(20)16-5-2-1-4-15(16)17/h1-2,4-5,7-10,17-18H,3,6,11-12,19H2/t17-,18+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes


J Med Chem 30: 1433-54 (1987)


Article DOI: 10.1021/jm00391a028
BindingDB Entry DOI: 10.7270/Q2D50NJ3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50064563
PNG
(CHEMBL61816 | [3-(4-Benzofuran-6-yl-piperazin-1-yl...)
Show SMILES O=C(N1CCCCC1)c1cccc(CN2CCN(CC2)c2ccc3ccoc3c2)c1
Show InChI InChI=1S/C25H29N3O2/c29-25(28-10-2-1-3-11-28)22-6-4-5-20(17-22)19-26-12-14-27(15-13-26)23-8-7-21-9-16-30-24(21)18-23/h4-9,16-18H,1-3,10-15,19H2
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0.210n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex


J Med Chem 41: 1997-2009 (1998)


Article DOI: 10.1021/jm970164z
BindingDB Entry DOI: 10.7270/Q2KK9CG0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14124
PNG
((2S)-N-[5-carbamimidamido-1-(6-hydroxy-1,3-benzoth...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C28H35N7O4S/c1-31-21(15-17-7-3-2-4-8-17)27(39)35-14-6-10-22(35)25(38)33-20(9-5-13-32-28(29)30)24(37)26-34-19-12-11-18(36)16-23(19)40-26/h2-4,7-8,11-12,16,20-22,31,36H,5-6,9-10,13-15H2,1H3,(H,33,38)(H4,29,30,32)/t20?,21-,22+/m1/s1
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0.230n/a 3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50029262
PNG
(Pentanoic acid {5-[4-(2-isopropoxy-phenyl)-piperaz...)
Show SMILES CCCCC(=O)N(C)Cc1ccc(CN2CCN(CC2)c2ccccc2OC(C)C)n1C
Show InChI InChI=1S/C26H40N4O2/c1-6-7-12-26(31)27(4)19-22-13-14-23(28(22)5)20-29-15-17-30(18-16-29)24-10-8-9-11-25(24)32-21(2)3/h8-11,13-14,21H,6-7,12,15-20H2,1-5H3
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0.25n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101


J Med Chem 38: 4198-210 (1995)


Article DOI: 10.1021/jm00021a009
BindingDB Entry DOI: 10.7270/Q2GX4C61
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50228837
PNG
(2-(3-(biphenyl-4-yl)propanoyl)oxazole-5-carbonitri...)
Show SMILES O=C(CCc1ccc(cc1)-c1ccccc1)c1ncc(o1)C#N
Show InChI InChI=1S/C19H14N2O2/c20-12-17-13-21-19(23-17)18(22)11-8-14-6-9-16(10-7-14)15-4-2-1-3-5-15/h1-7,9-10,13H,8,11H2
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0.260n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAAH


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
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