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Compile Data Set for Download or QSAR

Found 1385 hits with Last Name = 'nam' and Initial = 'j'   
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
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM81885
PNG
(2-(3-tert-Butylamino-2-hydroxypropylthio)-4-(5-car...)
Show SMILES CC(C)(C)NCC(O)CSc1nc(cs1)-c1ccc(s1)C(N)=O
Show InChI InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)
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0.180n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
ADRB2


(Rattus norvegicus)
BDBM50019443
PNG
(1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol ...)
Show SMILES CC(C)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
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0.320n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
ADRB2


(Rattus norvegicus)
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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0.460n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
ADRB2


(Rattus norvegicus)
BDBM81885
PNG
(2-(3-tert-Butylamino-2-hydroxypropylthio)-4-(5-car...)
Show SMILES CC(C)(C)NCC(O)CSc1nc(cs1)-c1ccc(s1)C(N)=O
Show InChI InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)
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0.550n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
ADRB2


(Rattus norvegicus)
BDBM25764
PNG
(ALPRENOLOL,(+) | ALPRENOLOL,(-) | Alfeprol | Alphe...)
Show SMILES CC(C)NCC(O)COc1ccccc1CC=C
Show InChI InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
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0.580n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM50019443
PNG
(1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol ...)
Show SMILES CC(C)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
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0.660n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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0.690n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
ADRB2


(Rattus norvegicus)
BDBM25768
PNG
(1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(pro...)
Show SMILES CC(C)NC(C)C(O)COc1ccc(C)c2CCCc12
Show InChI InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3
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1.78n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
ADRB2


(Rattus norvegicus)
BDBM81886
PNG
(CAS_3506-09-0 | CHEMBL287651 | PROPRANOLOL, dl)
Show SMILES CC(C)CNCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C17H23NO2/c1-13(2)10-18-11-15(19)12-20-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15,18-19H,10-12H2,1-2H3
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2.45n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM81886
PNG
(CAS_3506-09-0 | CHEMBL287651 | PROPRANOLOL, dl)
Show SMILES CC(C)CNCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C17H23NO2/c1-13(2)10-18-11-15(19)12-20-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15,18-19H,10-12H2,1-2H3
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2.82n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM25764
PNG
(ALPRENOLOL,(+) | ALPRENOLOL,(-) | Alfeprol | Alphe...)
Show SMILES CC(C)NCC(O)COc1ccccc1CC=C
Show InChI InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
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4.17n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM81882
PNG
(CAS_93633-92-2 | YM-09538)
Show SMILES COc1ccccc1OCCNCC(O)c1ccc(C)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)
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4.37n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM50240370
PNG
(1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2...)
Show SMILES CC(C)NCC(O)COc1ccccc1OCC=C
Show InChI InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3
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7.76n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50062027
PNG
(3-(3-Carbamimidoyl-phenyl)-5-(4-guanidino-phenyl)-...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6](-[#6]-[#6]-c1ccc(cc1)\[#7]=[#6](/[#7])-[#7])-c1cccc(c1)-[#6](-[#7])=[#7]
Show InChI InChI=1S/C20H25N5O2/c1-27-18(26)12-15(14-3-2-4-16(11-14)19(21)22)8-5-13-6-9-17(10-7-13)25-20(23)24/h2-4,6-7,9-11,15H,5,8,12H2,1H3,(H3,21,22)(H4,23,24,25)
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9n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro inhibition of Coagulation factor X


J Med Chem 41: 53-62 (1998)


Article DOI: 10.1021/jm970485a
BindingDB Entry DOI: 10.7270/Q2R49PW5
More data for this
Ligand-Target Pair
ADRB2


(Rattus norvegicus)
BDBM50240370
PNG
(1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2...)
Show SMILES CC(C)NCC(O)COc1ccccc1OCC=C
Show InChI InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3
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9.77n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Serotonin 1B/1D receptor


(Rattus norvegicus (Rat))
BDBM81885
PNG
(2-(3-tert-Butylamino-2-hydroxypropylthio)-4-(5-car...)
Show SMILES CC(C)(C)NCC(O)CSc1nc(cs1)-c1ccc(s1)C(N)=O
Show InChI InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)
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10.7n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM25758
PNG
(2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amin...)
Show SMILES CC(CCc1ccccc1)NCC(O)c1ccc(O)c(c1)C(N)=O
Show InChI InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
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12.0n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM25752
PNG
(Betaxolol | Levobetaxolol | [(2S)-3-{4-[2-(cyclopr...)
Show SMILES CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1
Show InChI InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1
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12.3n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
ADRB2


(Rattus norvegicus)
BDBM81882
PNG
(CAS_93633-92-2 | YM-09538)
Show SMILES COc1ccccc1OCCNCC(O)c1ccc(C)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)
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13.2n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM81881
PNG
(l-Metoprolol)
Show SMILES COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1 |r|
Show InChI InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/t14-/m0/s1
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13.8n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50197240
PNG
(CHEMBL248088 | KYS-05080 | N-Benzyl-2-{3-biphenyl-...)
Show SMILES CN(CCCCCN1CCCC1)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(cc1)-c1ccccc1 |t:13|
Show InChI InChI=1S/C39H45N5O/c1-42(25-11-4-12-26-43-27-13-14-28-43)39-41-36-20-10-9-19-35(36)37(29-38(45)40-30-31-15-5-2-6-16-31)44(39)34-23-21-33(22-24-34)32-17-7-3-8-18-32/h2-3,5-10,15-24,37H,4,11-14,25-30H2,1H3,(H,40,45)
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29n/an/an/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1179-1185 (2017)


BindingDB Entry DOI: 10.7270/Q2P271CH
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50062035
PNG
(5-(4-Carbamimidoyl-phenyl)-3-(3-carbamimidoyl-phen...)
Show SMILES COC(=O)CC(CCc1ccc(cc1)C(N)=N)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)
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34n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro inhibition of Coagulation factor X


J Med Chem 41: 53-62 (1998)


Article DOI: 10.1021/jm970485a
BindingDB Entry DOI: 10.7270/Q2R49PW5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50062033
PNG
(5-(4-Carbamimidoyl-phenyl)-3-(3-carbamimidoyl-phen...)
Show SMILES CCOC(=O)CC(CCc1ccc(cc1)C(N)=N)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C21H26N4O2/c1-2-27-19(26)13-17(16-4-3-5-18(12-16)21(24)25)11-8-14-6-9-15(10-7-14)20(22)23/h3-7,9-10,12,17H,2,8,11,13H2,1H3,(H3,22,23)(H3,24,25)
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42n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro inhibition of Coagulation factor X


J Med Chem 41: 53-62 (1998)


Article DOI: 10.1021/jm970485a
BindingDB Entry DOI: 10.7270/Q2R49PW5
More data for this
Ligand-Target Pair
ADRB2


(Rattus norvegicus)
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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43.6n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
tRNA synthetase (GlyRS)


(Bombyx mori)
BDBM18138
PNG
(2-amino-1-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-...)
Show SMILES NCC(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H17N7O7S/c13-1-6(20)18-27(23,24)25-2-5-8(21)9(22)12(26-5)19-4-17-7-10(14)15-3-16-11(7)19/h3-5,8-9,12,21-22H,1-2,13H2,(H,18,20)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1
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50 -41.7 2.00E+3 270n/an/an/a7.525



Medical College of Ohio



Assay Description
Aminoacyl-tRNA synthetase assays were measuring the incorporation of [14C] amino acid into tRNA.


Biochemistry 42: 5333-40 (2003)


Article DOI: 10.1021/bi030031h
BindingDB Entry DOI: 10.7270/Q2HQ3X6H
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50222222
PNG
(CHEMBL394956 | KYS-05090 | N-benzyl-2-(3-(biphenyl...)
Show SMILES CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(cc1)-c1ccccc1 |t:10|
Show InChI InChI=1S/C37H43N5O/c1-40(2)25-13-6-14-26-41(3)37-39-34-20-12-11-19-33(34)35(27-36(43)38-28-29-15-7-4-8-16-29)42(37)32-23-21-31(22-24-32)30-17-9-5-10-18-30/h4-5,7-12,15-24,35H,6,13-14,25-28H2,1-3H3,(H,38,43)
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51n/an/an/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1179-1185 (2017)


BindingDB Entry DOI: 10.7270/Q2P271CH
More data for this
Ligand-Target Pair
Serotonin 1B/1D receptor


(Rattus norvegicus (Rat))
BDBM81886
PNG
(CAS_3506-09-0 | CHEMBL287651 | PROPRANOLOL, dl)
Show SMILES CC(C)CNCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C17H23NO2/c1-13(2)10-18-11-15(19)12-20-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15,18-19H,10-12H2,1-2H3
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56.2n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50062038
PNG
(3-(3-Carbamimidoyl-phenyl)-7-(4-guanidino-phenyl)-...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6](-[#6]-[#6]-[#6]-[#6]-c1ccc(cc1)\[#7]=[#6](/[#7])-[#7])-c1cccc(c1)-[#6](-[#7])=[#7]
Show InChI InChI=1S/C22H29N5O2/c1-29-20(28)14-17(16-7-4-8-18(13-16)21(23)24)6-3-2-5-15-9-11-19(12-10-15)27-22(25)26/h4,7-13,17H,2-3,5-6,14H2,1H3,(H3,23,24)(H4,25,26,27)
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57n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro inhibition of Coagulation factor X


J Med Chem 41: 53-62 (1998)


Article DOI: 10.1021/jm970485a
BindingDB Entry DOI: 10.7270/Q2R49PW5
More data for this
Ligand-Target Pair
Serotonin 1B/1D receptor


(Rattus norvegicus (Rat))
BDBM50019443
PNG
(1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol ...)
Show SMILES CC(C)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
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58.9n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM25756
PNG
((2R,3R)-2,3-dihydroxysuccinic acid;1-(isopropylami...)
Show SMILES COCCc1ccc(OCC(O)CNC(C)C)cc1
Show InChI InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
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63.1n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
ADRB2


(Rattus norvegicus)
BDBM25758
PNG
(2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amin...)
Show SMILES CC(CCc1ccccc1)NCC(O)c1ccc(O)c(c1)C(N)=O
Show InChI InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
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67.6n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Serotonin 1B/1D receptor


(Rattus norvegicus (Rat))
BDBM25764
PNG
(ALPRENOLOL,(+) | ALPRENOLOL,(-) | Alfeprol | Alphe...)
Show SMILES CC(C)NCC(O)COc1ccccc1CC=C
Show InChI InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
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70.8n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Serotonin 1B/1D receptor


(Rattus norvegicus (Rat))
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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77.6n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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81.3n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50062027
PNG
(3-(3-Carbamimidoyl-phenyl)-5-(4-guanidino-phenyl)-...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6](-[#6]-[#6]-c1ccc(cc1)\[#7]=[#6](/[#7])-[#7])-c1cccc(c1)-[#6](-[#7])=[#7]
Show InChI InChI=1S/C20H25N5O2/c1-27-18(26)12-15(14-3-2-4-16(11-14)19(21)22)8-5-13-6-9-17(10-7-13)25-20(23)24/h2-4,6-7,9-11,15H,5,8,12H2,1H3,(H3,21,22)(H4,23,24,25)
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96n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro inhibition of trypsin


J Med Chem 41: 53-62 (1998)


Article DOI: 10.1021/jm970485a
BindingDB Entry DOI: 10.7270/Q2R49PW5
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM25753
PNG
(2-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl...)
Show SMILES CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
Show InChI InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
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97.7n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50062035
PNG
(5-(4-Carbamimidoyl-phenyl)-3-(3-carbamimidoyl-phen...)
Show SMILES COC(=O)CC(CCc1ccc(cc1)C(N)=N)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)
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99n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro inhibition of trypsin


J Med Chem 41: 53-62 (1998)


Article DOI: 10.1021/jm970485a
BindingDB Entry DOI: 10.7270/Q2R49PW5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50062033
PNG
(5-(4-Carbamimidoyl-phenyl)-3-(3-carbamimidoyl-phen...)
Show SMILES CCOC(=O)CC(CCc1ccc(cc1)C(N)=N)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C21H26N4O2/c1-2-27-19(26)13-17(16-4-3-5-18(12-16)21(24)25)11-8-14-6-9-15(10-7-14)20(22)23/h3-7,9-10,12,17H,2,8,11,13H2,1H3,(H3,22,23)(H3,24,25)
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110n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro inhibition of trypsin


J Med Chem 41: 53-62 (1998)


Article DOI: 10.1021/jm970485a
BindingDB Entry DOI: 10.7270/Q2R49PW5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50062031
PNG
(3-(3-Carbamimidoyl-phenyl)-5-(4-methanesulfonylami...)
Show SMILES COC(=O)CC(CCc1ccc(NS(C)(=O)=O)cc1)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C20H25N3O4S/c1-27-19(24)13-16(15-4-3-5-17(12-15)20(21)22)9-6-14-7-10-18(11-8-14)23-28(2,25)26/h3-5,7-8,10-12,16,23H,6,9,13H2,1-2H3,(H3,21,22)
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110n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro inhibition of trypsin


J Med Chem 41: 53-62 (1998)


Article DOI: 10.1021/jm970485a
BindingDB Entry DOI: 10.7270/Q2R49PW5
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM25755
PNG
(Acebutolol | Acetobutolol | N-{3-acetyl-4-[2-hydro...)
Show SMILES CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O
Show InChI InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
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126n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50062024
PNG
(5-(4-Carbamimidoyl-phenyl)-3-(3-carbamimidoyl-phen...)
Show SMILES CC(C)OC(=O)CC(CCc1ccc(cc1)C(N)=N)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C22H28N4O2/c1-14(2)28-20(27)13-18(17-4-3-5-19(12-17)22(25)26)11-8-15-6-9-16(10-7-15)21(23)24/h3-7,9-10,12,14,18H,8,11,13H2,1-2H3,(H3,23,24)(H3,25,26)
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140n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro inhibition of trypsin


J Med Chem 41: 53-62 (1998)


Article DOI: 10.1021/jm970485a
BindingDB Entry DOI: 10.7270/Q2R49PW5
More data for this
Ligand-Target Pair
Serotonin 1B/1D receptor


(Rattus norvegicus (Rat))
BDBM50240370
PNG
(1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2...)
Show SMILES CC(C)NCC(O)COc1ccccc1OCC=C
Show InChI InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3
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174n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50062024
PNG
(5-(4-Carbamimidoyl-phenyl)-3-(3-carbamimidoyl-phen...)
Show SMILES CC(C)OC(=O)CC(CCc1ccc(cc1)C(N)=N)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C22H28N4O2/c1-14(2)28-20(27)13-18(17-4-3-5-19(12-17)22(25)26)11-8-15-6-9-16(10-7-15)21(23)24/h3-7,9-10,12,14,18H,8,11,13H2,1-2H3,(H3,23,24)(H3,25,26)
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192n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro inhibition of Coagulation factor X


J Med Chem 41: 53-62 (1998)


Article DOI: 10.1021/jm970485a
BindingDB Entry DOI: 10.7270/Q2R49PW5
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM25768
PNG
(1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(pro...)
Show SMILES CC(C)NC(C)C(O)COc1ccc(C)c2CCCc12
Show InChI InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3
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195n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM25749
PNG
(CHEMBL6995 | N-{4-[2-hydroxy-3-(propan-2-ylamino)p...)
Show SMILES CC(C)NCC(O)COc1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)
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245n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50311245
PNG
((S)-4-methyl-2-phenyl-N-(5-phenyl-1-(phenylsulfony...)
Show SMILES Cc1nc(sc1C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1)-c1ccccc1 |r|
Show InChI InChI=1S/C28H26N2O3S2/c1-21-26(34-28(29-21)23-13-7-3-8-14-23)27(31)30-24(18-17-22-11-5-2-6-12-22)19-20-35(32,33)25-15-9-4-10-16-25/h2-16,19-20,24H,17-18H2,1H3,(H,30,31)/b20-19+/t24-/m0/s1
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320n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins


Bioorg Med Chem Lett 19: 6218-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.098
BindingDB Entry DOI: 10.7270/Q26973PF
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50062019
PNG
(4-[3-(3-Carbamimidoyl-phenyl)-4-methoxycarbonyl-bu...)
Show SMILES COC(=O)CC(CCc1ccc(cc1)C(=O)OC)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C21H24N2O4/c1-26-19(24)13-17(16-4-3-5-18(12-16)20(22)23)11-8-14-6-9-15(10-7-14)21(25)27-2/h3-7,9-10,12,17H,8,11,13H2,1-2H3,(H3,22,23)
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330n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro inhibition of trypsin


J Med Chem 41: 53-62 (1998)


Article DOI: 10.1021/jm970485a
BindingDB Entry DOI: 10.7270/Q2R49PW5
More data for this
Ligand-Target Pair
ADRB2


(Rattus norvegicus)
BDBM25762
PNG
(CHEMBL471 | N-{4-[1-hydroxy-2-(propan-2-ylamino)et...)
Show SMILES CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
Show InChI InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
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339n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50062037
PNG
(3-[3-amino(imino)methylphenyl]-5-[4-amino(imino)me...)
Show SMILES NC(=N)c1ccc(CCC(CC(=O)n2cccc2)c2cccc(c2)C(N)=N)cc1
Show InChI InChI=1S/C23H25N5O/c24-22(25)17-9-6-16(7-10-17)8-11-19(15-21(29)28-12-1-2-13-28)18-4-3-5-20(14-18)23(26)27/h1-7,9-10,12-14,19H,8,11,15H2,(H3,24,25)(H3,26,27)
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440n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro inhibition of trypsin


J Med Chem 41: 53-62 (1998)


Article DOI: 10.1021/jm970485a
BindingDB Entry DOI: 10.7270/Q2R49PW5
More data for this
Ligand-Target Pair
ADRB2


(Rattus norvegicus)
BDBM81887
PNG
(Butoxamine | CAS_1937-89-9)
Show SMILES COc1ccc(OC)c(c1)[C@@H](O)[C@H](C)NC(C)(C)C |r|
Show InChI InChI=1S/C15H25NO3/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6/h7-10,14,16-17H,1-6H3/t10-,14-/m0/s1
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468n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


Article DOI: 10.1254/jjp.52.195
BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
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