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Compile Data Set for Download or QSAR

Found 982 hits with Last Name = 'singh' and Initial = 'n'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50055832
PNG
((1H-Imidazol-2-yl)-(5-methyl-2,3-dihydro-benzo[1,4...)
Show SMILES Cc1c(Nc2ncc[nH]2)ccc2OCCOc12
Show InChI InChI=1S/C12H13N3O2/c1-8-9(15-12-13-4-5-14-12)2-3-10-11(8)17-7-6-16-10/h2-5H,6-7H2,1H3,(H2,13,14,15)
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1.70n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50052880
PNG
(CHEMBL49137 | Imidazolidin-2-ylidene-(5-methyl-qui...)
Show SMILES Cc1c(ccc2nccnc12)N=C1NCCN1
Show InChI InChI=1S/C12H13N5/c1-8-9(17-12-15-6-7-16-12)2-3-10-11(8)14-5-4-13-10/h2-5H,6-7H2,1H3,(H2,15,16,17)
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2n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM34572
PNG
(BRIMONIDINE | CHEMBL844 | MLS000069370 | SMR000058...)
Show SMILES Brc1c(NC2=NCCN2)ccc2nccnc12
Show InChI InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
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2.70n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1N=C1NCCN1
Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
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3.80n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Binding affinity for human Alpha-2A adrenergic receptor


J Med Chem 39: 1193-5 (1996)


Article DOI: 10.1021/jm960012o
BindingDB Entry DOI: 10.7270/Q2NZ889J
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50055835
PNG
((4-tert-Butyl-3-methoxy-2,6-dimethyl-phenyl)-(1H-i...)
Show SMILES COc1c(C)c(Nc2ncc[nH]2)c(C)cc1C(C)(C)C
Show InChI InChI=1S/C16H23N3O/c1-10-9-12(16(3,4)5)14(20-6)11(2)13(10)19-15-17-7-8-18-15/h7-9H,1-6H3,(H2,17,18,19)
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4.90n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50055830
PNG
((1H-Imidazol-2-yl)-(5-methyl-3,4-dihydro-2H-benzo[...)
Show SMILES Cc1c(Nc2ncc[nH]2)ccc2OCCNc12
Show InChI InChI=1S/C12H14N4O/c1-8-9(16-12-14-4-5-15-12)2-3-10-11(8)13-6-7-17-10/h2-5,13H,6-7H2,1H3,(H2,14,15,16)
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6n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(NEONATAL RAT)
BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1N=C1NCCN1
Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
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8.30n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Binding affinity for rat Alpha-2B adrenergic receptor


J Med Chem 39: 1193-5 (1996)


Article DOI: 10.1021/jm960012o
BindingDB Entry DOI: 10.7270/Q2NZ889J
More data for this
Ligand-Target Pair
Imidazoline receptor 1 (I1R)


(Homo sapiens (Human))
BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1N=C1NCCN1
Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
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8.90n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-clonidine from bovine imidazoline receptor I-1


J Med Chem 39: 1193-5 (1996)


Article DOI: 10.1021/jm960012o
BindingDB Entry DOI: 10.7270/Q2NZ889J
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50182163
PNG
(4-[7-bromo-1-(2,5-difluoro-benzyl)-1H-benzoimidazo...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3cc(F)ccc3F)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H15BrF2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)12-5-13(21)18-15(6-12)26-9-27(18)8-10-4-11(22)2-3-14(10)23/h2-7,9H,8H2,1H3,(H3,24,25)
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10n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50055827
PNG
((1H-Imidazol-2-yl)-(4-methoxy-2-methyl-phenyl)-ami...)
Show SMILES COc1ccc(Nc2ncc[nH]2)c(C)c1
Show InChI InChI=1S/C11H13N3O/c1-8-7-9(15-2)3-4-10(8)14-11-12-5-6-13-11/h3-7H,1-2H3,(H2,12,13,14)
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10n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233679
PNG
(CHEMBL399284 | N-[3'-(5-carbamimidoyl-2-methylsulf...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1c(C)cccc1NC(=O)CCCS(C)(=O)=O)C(N)=N
Show InChI InChI=1S/C24H27N3O5S4/c1-15-7-4-10-18(27-21(28)11-6-12-35(3,29)30)22(15)16-8-5-9-17(13-16)36(31,32)20-14-19(23(25)26)34-24(20)33-2/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H3,25,26)(H,27,28)
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14n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(NEONATAL RAT)
BDBM50052880
PNG
(CHEMBL49137 | Imidazolidin-2-ylidene-(5-methyl-qui...)
Show SMILES Cc1c(ccc2nccnc12)N=C1NCCN1
Show InChI InChI=1S/C12H13N5/c1-8-9(17-12-15-6-7-16-12)2-3-10-11(8)14-5-4-13-10/h2-5H,6-7H2,1H3,(H2,15,16,17)
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17n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from rat Alpha-2B adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50055832
PNG
((1H-Imidazol-2-yl)-(5-methyl-2,3-dihydro-benzo[1,4...)
Show SMILES Cc1c(Nc2ncc[nH]2)ccc2OCCOc12
Show InChI InChI=1S/C12H13N3O2/c1-8-9(15-12-13-4-5-14-12)2-3-10-11(8)17-7-6-16-10/h2-5H,6-7H2,1H3,(H2,13,14,15)
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19n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50182160
PNG
(4-[7-bromo-1-(2,6-dichloro-benzyl)-1H-benzoimidazo...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3c(Cl)cccc3Cl)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H15BrCl2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)10-5-12(21)18-15(6-10)26-9-27(18)8-11-13(22)3-2-4-14(11)23/h2-7,9H,8H2,1H3,(H3,24,25)
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20n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233691
PNG
(4-(2'-amino-6'-methyl-biphenyl-3-sulfonyl)-5-methy...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1c(C)cccc1N)C(N)=N
Show InChI InChI=1S/C19H19N3O2S3/c1-11-5-3-8-14(20)17(11)12-6-4-7-13(9-12)27(23,24)16-10-15(18(21)22)26-19(16)25-2/h3-10H,20H2,1-2H3,(H3,21,22)
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20n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233674
PNG
(6-{3-[3'-(5-carbamimidoyl-2-methylsulfanyl-thiophe...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1c(C)cccc1NC(=O)NCCCCCC(O)=O)C(N)=N
Show InChI InChI=1S/C26H30N4O5S3/c1-16-8-6-11-19(30-26(33)29-13-5-3-4-12-22(31)32)23(16)17-9-7-10-18(14-17)38(34,35)21-15-20(24(27)28)37-25(21)36-2/h6-11,14-15H,3-5,12-13H2,1-2H3,(H3,27,28)(H,31,32)(H2,29,30,33)
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22n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50052880
PNG
(CHEMBL49137 | Imidazolidin-2-ylidene-(5-methyl-qui...)
Show SMILES Cc1c(ccc2nccnc12)N=C1NCCN1
Show InChI InChI=1S/C12H13N5/c1-8-9(17-12-15-6-7-16-12)2-3-10-11(8)14-5-4-13-10/h2-5H,6-7H2,1H3,(H2,15,16,17)
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27n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50182171
PNG
(4-(1-benzyl-7-bromo-1H-benzoimidazole-5-sulfonyl)-...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3ccccc3)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H17BrN4O2S3/c1-28-20-17(9-16(29-20)19(22)23)30(26,27)13-7-14(21)18-15(8-13)24-11-25(18)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H3,22,23)
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30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1N=C1NCCN1
Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
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30n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Binding affinity for human Alpha-2C adrenergic receptor


J Med Chem 39: 1193-5 (1996)


Article DOI: 10.1021/jm960012o
BindingDB Entry DOI: 10.7270/Q2NZ889J
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50182170
PNG
(4-[7-bromo-1-(2-fluoro-5-nitro-benzyl)-1H-benzoimi...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3cc(ccc3F)[N+]([O-])=O)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H15BrFN5O4S3/c1-32-20-17(7-16(33-20)19(23)24)34(30,31)12-5-13(21)18-15(6-12)25-9-26(18)8-10-4-11(27(28)29)2-3-14(10)22/h2-7,9H,8H2,1H3,(H3,23,24)
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30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233686
PNG
(4-(2'-methyl-biphenyl-3-sulfonyl)-5-methylsulfanyl...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1ccccc1C)C(N)=N
Show InChI InChI=1S/C19H18N2O2S3/c1-12-6-3-4-9-15(12)13-7-5-8-14(10-13)26(22,23)17-11-16(18(20)21)25-19(17)24-2/h3-11H,1-2H3,(H3,20,21)
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30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50055829
PNG
((1H-Imidazol-2-yl)-(5-methyl-quinoxalin-6-yl)-amin...)
Show SMILES Cc1c(Nc2ncc[nH]2)ccc2nccnc12
Show InChI InChI=1S/C12H11N5/c1-8-9(17-12-15-6-7-16-12)2-3-10-11(8)14-5-4-13-10/h2-7H,1H3,(H2,15,16,17)
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31n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50055837
PNG
((5-tert-Butyl-4-methoxy-2-methyl-phenyl)-(1H-imida...)
Show SMILES COc1cc(C)c(Nc2ncc[nH]2)cc1C(C)(C)C
Show InChI InChI=1S/C15H21N3O/c1-10-8-13(19-5)11(15(2,3)4)9-12(10)18-14-16-6-7-17-14/h6-9H,1-5H3,(H2,16,17,18)
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39n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50182159
PNG
(4-[7-bromo-1-(2,6-difluoro-benzyl)-1H-benzoimidazo...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3c(F)cccc3F)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H15BrF2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)10-5-12(21)18-15(6-10)26-9-27(18)8-11-13(22)3-2-4-14(11)23/h2-7,9H,8H2,1H3,(H3,24,25)
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40n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233692
PNG
(4-[3-(6-methyl-pyridin-2-yl)-benzenesulfonyl]-5-me...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1cccc(C)n1)C(N)=N
Show InChI InChI=1S/C18H17N3O2S3/c1-11-5-3-8-14(21-11)12-6-4-7-13(9-12)26(22,23)16-10-15(17(19)20)25-18(16)24-2/h3-10H,1-2H3,(H3,19,20)
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40n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233688
PNG
(4-(2'-chloro-biphenyl-3-sulfonyl)-5-methylsulfanyl...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1ccccc1Cl)C(N)=N
Show InChI InChI=1S/C18H15ClN2O2S3/c1-24-18-16(10-15(25-18)17(20)21)26(22,23)12-6-4-5-11(9-12)13-7-2-3-8-14(13)19/h2-10H,1H3,(H3,20,21)
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40n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233694
PNG
(5-[3'-(5-carbamimidoyl-2-methylsulfanyl-thiophene-...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1c(C)cccc1NC(=O)CCCCC(O)=O)C(N)=N
Show InChI InChI=1S/C25H27N3O5S3/c1-15-7-5-10-18(28-21(29)11-3-4-12-22(30)31)23(15)16-8-6-9-17(13-16)36(32,33)20-14-19(24(26)27)35-25(20)34-2/h5-10,13-14H,3-4,11-12H2,1-2H3,(H3,26,27)(H,28,29)(H,30,31)
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42n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Imidazoline receptor 1 (I1R)


(Homo sapiens (Human))
BDBM50050094
PNG
(3-Isopropyl-bicyclo[2.2.1]hept-2-ylamine | CHEMBL4...)
Show SMILES CC(C)C1C2CCC(C2)C1N
Show InChI InChI=1S/C10H19N/c1-6(2)9-7-3-4-8(5-7)10(9)11/h6-10H,3-5,11H2,1-2H3
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42n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-clonidine from bovine imidazoline receptor I-1


J Med Chem 39: 1193-5 (1996)


Article DOI: 10.1021/jm960012o
BindingDB Entry DOI: 10.7270/Q2NZ889J
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM34572
PNG
(BRIMONIDINE | CHEMBL844 | MLS000069370 | SMR000058...)
Show SMILES Brc1c(NC2=NCCN2)ccc2nccnc12
Show InChI InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
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44n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50448214
PNG
(CHEMBL3120707)
Show SMILES COc1cc(cc(OC)c1OC)C1c2ccc(O)cc2Oc2nc3CCCCc3c(N)c12
Show InChI InChI=1S/C25H26N2O5/c1-29-19-10-13(11-20(30-2)24(19)31-3)21-16-9-8-14(28)12-18(16)32-25-22(21)23(26)15-6-4-5-7-17(15)27-25/h8-12,21,28H,4-7H2,1-3H3,(H2,26,27)
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47n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of electric eel AchE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured for ...


Eur J Med Chem 74: 491-501 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.021
BindingDB Entry DOI: 10.7270/Q2G73G60
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233677
PNG
(4-(2'-hydroxymethyl-6'-methyl-biphenyl-3-sulfonyl)...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1c(C)cccc1CO)C(N)=N
Show InChI InChI=1S/C20H20N2O3S3/c1-12-5-3-7-14(11-23)18(12)13-6-4-8-15(9-13)28(24,25)17-10-16(19(21)22)27-20(17)26-2/h3-10,23H,11H2,1-2H3,(H3,21,22)
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50n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50182176
PNG
(4-[7-bromo-1-(3-methyl-but-2-enyl)-1H-benzoimidazo...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(CC=C(C)C)cnc2c1)C(N)=N
Show InChI InChI=1S/C18H19BrN4O2S3/c1-10(2)4-5-23-9-22-13-7-11(6-12(19)16(13)23)28(24,25)15-8-14(17(20)21)27-18(15)26-3/h4,6-9H,5H2,1-3H3,(H3,20,21)
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50n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(NEONATAL RAT)
BDBM34572
PNG
(BRIMONIDINE | CHEMBL844 | MLS000069370 | SMR000058...)
Show SMILES Brc1c(NC2=NCCN2)ccc2nccnc12
Show InChI InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
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52n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from rat Alpha-2B adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Imidazoline receptor 1 (I1R)


(Homo sapiens (Human))
BDBM50050093
PNG
((4-Chloro-6-methoxy-2-methyl-pyrimidin-5-yl)-imida...)
Show SMILES COc1nc(C)nc(Cl)c1N=C1NCCN1
Show InChI InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)
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56n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-clonidine from bovine imidazoline receptor I-1


J Med Chem 39: 1193-5 (1996)


Article DOI: 10.1021/jm960012o
BindingDB Entry DOI: 10.7270/Q2NZ889J
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50109377
PNG
(4-[4-(3,4-Dimethoxy-phenyl)-thiazol-2-yl]-5-methyl...)
Show SMILES COc1ccc(cc1OC)-c1csc(n1)-c1cc(sc1SC)C(N)=N
Show InChI InChI=1S/C17H17N3O2S3/c1-21-12-5-4-9(6-13(12)22-2)11-8-24-16(20-11)10-7-14(15(18)19)25-17(10)23-3/h4-8H,1-3H3,(H3,18,19)
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58n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Human kidney cell urokinase


Bioorg Med Chem Lett 12: 491-5 (2002)


Article DOI: 10.1016/s0960-894x(01)00787-9
BindingDB Entry DOI: 10.7270/Q2H994H5
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50098163
PNG
(5-Methylsulfanyl-4-[2-(4-phenoxy-phenylamino)-thia...)
Show SMILES CSc1sc(cc1-c1csc(Nc2ccc(Oc3ccccc3)cc2)n1)C(N)=N
Show InChI InChI=1S/C21H18N4OS3/c1-27-20-16(11-18(29-20)19(22)23)17-12-28-21(25-17)24-13-7-9-15(10-8-13)26-14-5-3-2-4-6-14/h2-12H,1H3,(H3,22,23)(H,24,25)
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60n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)


Bioorg Med Chem Lett 11: 915-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00102-0
BindingDB Entry DOI: 10.7270/Q2J67G5B
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50147047
PNG
(5-Methylsulfanyl-4-[4-(1-phenyl-5-propyl-1H-pyrazo...)
Show SMILES CCCc1c(cnn1-c1ccccc1)-c1csc(n1)-c1cc(sc1SC)C(N)=N
Show InChI InChI=1S/C21H21N5S3/c1-3-7-17-15(11-24-26(17)13-8-5-4-6-9-13)16-12-28-20(25-16)14-10-18(19(22)23)29-21(14)27-2/h4-6,8-12H,3,7H2,1-2H3,(H3,22,23)
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60n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Complement C1s subcomponent


Bioorg Med Chem Lett 14: 3043-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.034
BindingDB Entry DOI: 10.7270/Q2K35T33
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50029051
PNG
((-)-arterenol | (-)-noradrenaline | (-)-norepineph...)
Show SMILES NC[C@H](O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
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63n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Binding affinity for human Alpha-2C adrenergic receptor


J Med Chem 39: 1193-5 (1996)


Article DOI: 10.1021/jm960012o
BindingDB Entry DOI: 10.7270/Q2NZ889J
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233689
PNG
(5-methylsulfanyl-4-(6'-methyl-2'-{3-[2-(2H-tetrazo...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1c(C)cccc1NC(=O)NCCc1nnn[nH]1)C(N)=N
Show InChI InChI=1S/C23H24N8O3S3/c1-13-5-3-8-16(27-23(32)26-10-9-19-28-30-31-29-19)20(13)14-6-4-7-15(11-14)37(33,34)18-12-17(21(24)25)36-22(18)35-2/h3-8,11-12H,9-10H2,1-2H3,(H3,24,25)(H2,26,27,32)(H,28,29,30,31)
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64n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50029051
PNG
((-)-arterenol | (-)-noradrenaline | (-)-norepineph...)
Show SMILES NC[C@H](O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
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66n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Binding affinity for human Alpha-2A adrenergic receptor


J Med Chem 39: 1193-5 (1996)


Article DOI: 10.1021/jm960012o
BindingDB Entry DOI: 10.7270/Q2NZ889J
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50147046
PNG
(5-Methylsulfanyl-4-[4-(5-propoxy-1-pyridin-2-yl-1H...)
Show SMILES CCCOc1c(cnn1-c1ccccn1)-c1csc(n1)-c1cc(sc1SC)C(N)=N
Show InChI InChI=1S/C20H20N6OS3/c1-3-8-27-19-13(10-24-26(19)16-6-4-5-7-23-16)14-11-29-18(25-14)12-9-15(17(21)22)30-20(12)28-2/h4-7,9-11H,3,8H2,1-2H3,(H3,21,22)
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70n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Complement C1s subcomponent


Bioorg Med Chem Lett 14: 3043-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.034
BindingDB Entry DOI: 10.7270/Q2K35T33
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50182185
PNG
(4-(1-allyl-7-bromo-1H-benzoimidazole-5-sulfonyl)-5...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(CC=C)cnc2c1)C(N)=N
Show InChI InChI=1S/C16H15BrN4O2S3/c1-3-4-21-8-20-11-6-9(5-10(17)14(11)21)26(22,23)13-7-12(15(18)19)25-16(13)24-2/h3,5-8H,1,4H2,2H3,(H3,18,19)
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70n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50098169
PNG
(5-Methylsulfanyl-4-[2-(4-phenylamino-phenylamino)-...)
Show SMILES CSc1sc(cc1-c1csc(Nc2ccc(Nc3ccccc3)cc2)n1)C(N)=N
Show InChI InChI=1S/C21H19N5S3/c1-27-20-16(11-18(29-20)19(22)23)17-12-28-21(26-17)25-15-9-7-14(8-10-15)24-13-5-3-2-4-6-13/h2-12,24H,1H3,(H3,22,23)(H,25,26)
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70n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)


Bioorg Med Chem Lett 11: 915-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00102-0
BindingDB Entry DOI: 10.7270/Q2J67G5B
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50055831
PNG
((1H-Benzoimidazol-5-yl)-(1H-imidazol-2-yl)-amine |...)
Show SMILES N(c1ncc[nH]1)c1ccc2nc[nH]c2c1
Show InChI InChI=1S/C10H9N5/c1-2-8-9(14-6-13-8)5-7(1)15-10-11-3-4-12-10/h1-6H,(H,13,14)(H2,11,12,15)
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76n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(NEONATAL RAT)
BDBM50029051
PNG
((-)-arterenol | (-)-noradrenaline | (-)-norepineph...)
Show SMILES NC[C@H](O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
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78n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Binding affinity for rat Alpha-2B adrenergic receptor


J Med Chem 39: 1193-5 (1996)


Article DOI: 10.1021/jm960012o
BindingDB Entry DOI: 10.7270/Q2NZ889J
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50098144
PNG
(5-Methyl-4-[2-(4-phenoxy-phenylamino)-thiazol-4-yl...)
Show SMILES Cc1sc(cc1-c1csc(Nc2ccc(Oc3ccccc3)cc2)n1)C(N)=N
Show InChI InChI=1S/C21H18N4OS2/c1-13-17(11-19(28-13)20(22)23)18-12-27-21(25-18)24-14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h2-12H,1H3,(H3,22,23)(H,24,25)
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80n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)


Bioorg Med Chem Lett 11: 915-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00102-0
BindingDB Entry DOI: 10.7270/Q2J67G5B
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(NEONATAL RAT)
BDBM50055832
PNG
((1H-Imidazol-2-yl)-(5-methyl-2,3-dihydro-benzo[1,4...)
Show SMILES Cc1c(Nc2ncc[nH]2)ccc2OCCOc12
Show InChI InChI=1S/C12H13N3O2/c1-8-9(15-12-13-4-5-14-12)2-3-10-11(8)17-7-6-16-10/h2-5H,6-7H2,1H3,(H2,13,14,15)
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82n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from rat Alpha-2B adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50055835
PNG
((4-tert-Butyl-3-methoxy-2,6-dimethyl-phenyl)-(1H-i...)
Show SMILES COc1c(C)c(Nc2ncc[nH]2)c(C)cc1C(C)(C)C
Show InChI InChI=1S/C16H23N3O/c1-10-9-12(16(3,4)5)14(20-6)11(2)13(10)19-15-17-7-8-18-15/h7-9H,1-6H3,(H2,17,18,19)
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88n/an/an/an/an/an/an/an/a



Allergan Inc

Curated by ChEMBL


Assay Description
Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in CHO cells


J Med Chem 40: 18-23 (1997)


Article DOI: 10.1021/jm9605142
BindingDB Entry DOI: 10.7270/Q2RV0MST
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50099921
PNG
(5-Methylsulfanyl-4-(4-phenyl-thiazol-2-yl)-thiophe...)
Show SMILES CSc1sc(cc1-c1nc(cs1)-c1ccccc1)C(N)=N
Show InChI InChI=1S/C15H13N3S3/c1-19-15-10(7-12(21-15)13(16)17)14-18-11(8-20-14)9-5-3-2-4-6-9/h2-8H,1H3,(H3,16,17)
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90n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)


Bioorg Med Chem Lett 11: 1379-82 (2001)


Article DOI: 10.1016/s0960-894x(01)00247-5
BindingDB Entry DOI: 10.7270/Q24M93S1
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50147059
PNG
(4-[4-(5-Ethoxy-1-phenyl-1H-pyrazol-4-yl)-thiazol-2...)
Show SMILES CCOc1c(cnn1-c1ccccc1)-c1csc(n1)-c1cc(sc1SC)C(N)=N
Show InChI InChI=1S/C20H19N5OS3/c1-3-26-19-14(10-23-25(19)12-7-5-4-6-8-12)15-11-28-18(24-15)13-9-16(17(21)22)29-20(13)27-2/h4-11H,3H2,1-2H3,(H3,21,22)
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90n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Complement C1s subcomponent


Bioorg Med Chem Lett 14: 3043-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.034
BindingDB Entry DOI: 10.7270/Q2K35T33
More data for this
Ligand-Target Pair
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