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Compile Data Set for Download or QSAR

Found 220 hits with Last Name = 'ishida' and Initial = 't'   
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
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM126701
PNG
(US8778970, 5-9)
Show SMILES Oc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C23H24BrNO3/c24-20-3-1-18(15-22(20)27)13-17-6-10-25(11-7-17)9-5-16-2-4-23-19(14-16)21(26)8-12-28-23/h1-4,8,12,14-15,17,27H,5-7,9-11,13H2
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0.270 -54.6n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM126698
PNG
(US8778970, 5-6)
Show SMILES Cl.COCCOc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H30BrNO4.ClH/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;/h2-5,9,13,17-18,20H,6-8,10-12,14-16H2,1H3;1H
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0.270 -54.6n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM126709
PNG
(US8778970, 5-14)
Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4occ(O)c(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H30BrNO5/c1-31-12-13-32-25-16-20(2-4-22(25)27)14-19-7-10-28(11-8-19)9-6-18-3-5-24-21(15-18)26(30)23(29)17-33-24/h2-5,15-17,19,29H,6-14H2,1H3
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0.880 -51.7n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM126697
PNG
(US8778970, 5-5)
Show SMILES OC1COc2ccc(CCN3CCC(Cc4ccc(Br)c(O)c4)CC3)cc2C1=O
Show InChI InChI=1S/C23H26BrNO4/c24-19-3-1-17(13-20(19)26)11-16-6-9-25(10-7-16)8-5-15-2-4-22-18(12-15)23(28)21(27)14-29-22/h1-4,12-13,16,21,26-27H,5-11,14H2
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1.10 -51.1n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM126702
PNG
(US8778970, 5-10)
Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4OC(O)CC(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H32BrNO5/c1-31-12-13-32-25-16-20(2-4-22(25)27)14-19-7-10-28(11-8-19)9-6-18-3-5-24-21(15-18)23(29)17-26(30)33-24/h2-5,15-16,19,26,30H,6-14,17H2,1H3
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1.30 -50.7n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM126700
PNG
(US8778970, 5-8)
Show SMILES Oc1cc(CC2CCN(CCc3ccc4OCCC(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C23H26BrNO3/c24-20-3-1-18(15-22(20)27)13-17-6-10-25(11-7-17)9-5-16-2-4-23-19(14-16)21(26)8-12-28-23/h1-4,14-15,17,27H,5-13H2
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1.30 -50.7n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM126701
PNG
(US8778970, 5-9)
Show SMILES Oc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C23H24BrNO3/c24-20-3-1-18(15-22(20)27)13-17-6-10-25(11-7-17)9-5-16-2-4-23-19(14-16)21(26)8-12-28-23/h1-4,8,12,14-15,17,27H,5-7,9-11,13H2
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1.70 -50.1n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM126698
PNG
(US8778970, 5-6)
Show SMILES Cl.COCCOc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H30BrNO4.ClH/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;/h2-5,9,13,17-18,20H,6-8,10-12,14-16H2,1H3;1H
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2 -49.7n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM126699
PNG
(US8778970, 5-7)
Show SMILES Cl.OCCOc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C25H28BrNO4.ClH/c26-22-3-1-20(17-25(22)31-14-12-28)15-19-6-10-27(11-7-19)9-5-18-2-4-24-21(16-18)23(29)8-13-30-24;/h1-4,8,13,16-17,19,28H,5-7,9-12,14-15H2;1H
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2.10 -49.5n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM126703
PNG
(US8778970, 5-11)
Show SMILES Cl.COCCOc1cc(CC2CCN(CC(O)c3ccc4OCCC(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H32BrNO5.ClH/c1-31-12-13-33-26-15-19(2-4-22(26)27)14-18-6-9-28(10-7-18)17-24(30)20-3-5-25-21(16-20)23(29)8-11-32-25;/h2-5,15-16,18,24,30H,6-14,17H2,1H3;1H
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2.20 -49.4n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM126709
PNG
(US8778970, 5-14)
Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4occ(O)c(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H30BrNO5/c1-31-12-13-32-25-16-20(2-4-22(25)27)14-19-7-10-28(11-8-19)9-6-18-3-5-24-21(15-18)26(30)23(29)17-33-24/h2-5,15-17,19,29H,6-14H2,1H3
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2.5 -49.1n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM126695
PNG
(US8778970, 5-3)
Show SMILES Cl.COCCOc1cc(CC2CCN(CCc3ccc4OCC(O)C(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H32BrNO5.ClH/c1-31-12-13-32-25-16-20(2-4-22(25)27)14-19-7-10-28(11-8-19)9-6-18-3-5-24-21(15-18)26(30)23(29)17-33-24;/h2-5,15-16,19,23,29H,6-14,17H2,1H3;1H
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2.70 -48.9n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM126699
PNG
(US8778970, 5-7)
Show SMILES Cl.OCCOc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C25H28BrNO4.ClH/c26-22-3-1-20(17-25(22)31-14-12-28)15-19-6-10-27(11-7-19)9-5-18-2-4-24-21(16-18)23(29)8-13-30-24;/h1-4,8,13,16-17,19,28H,5-7,9-12,14-15H2;1H
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3.5 -48.3n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM126693
PNG
(US8778970, 5-1 | US8778970, 5-12 | US8778970, 5-13)
Show SMILES O=S(=O)c1ccccc1.COCCOc1cc(CC2CCN(CCc3ccc4OCCC(O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H34BrNO4.C6H6O2S/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;7-9(8)6-4-2-1-3-5-6/h2-5,17-18,20,24,29H,6-16H2,1H3;1-5,9H
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4.60 -47.6n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM126696
PNG
(US8778970, 5-4)
Show SMILES OCCOc1cc(CC2CCN(CCc3ccc4OCC(O)C(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C25H30BrNO5/c26-21-3-1-19(15-24(21)31-12-11-28)13-18-6-9-27(10-7-18)8-5-17-2-4-23-20(14-17)25(30)22(29)16-32-23/h1-4,14-15,18,22,28-29H,5-13,16H2
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5.5 -47.1n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM126693
PNG
(US8778970, 5-1 | US8778970, 5-12 | US8778970, 5-13)
Show SMILES O=S(=O)c1ccccc1.COCCOc1cc(CC2CCN(CCc3ccc4OCCC(O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H34BrNO4.C6H6O2S/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;7-9(8)6-4-2-1-3-5-6/h2-5,17-18,20,24,29H,6-16H2,1H3;1-5,9H
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6.30 -46.8n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM126700
PNG
(US8778970, 5-8)
Show SMILES Oc1cc(CC2CCN(CCc3ccc4OCCC(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C23H26BrNO3/c24-20-3-1-18(15-22(20)27)13-17-6-10-25(11-7-17)9-5-16-2-4-23-19(14-16)21(26)8-12-28-23/h1-4,14-15,17,27H,5-13H2
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6.5 -46.7n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM126695
PNG
(US8778970, 5-3)
Show SMILES Cl.COCCOc1cc(CC2CCN(CCc3ccc4OCC(O)C(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H32BrNO5.ClH/c1-31-12-13-32-25-16-20(2-4-22(25)27)14-19-7-10-28(11-8-19)9-6-18-3-5-24-21(15-18)26(30)23(29)17-33-24;/h2-5,15-16,19,23,29H,6-14,17H2,1H3;1H
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7.40 -46.4n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM126693
PNG
(US8778970, 5-1 | US8778970, 5-12 | US8778970, 5-13)
Show SMILES O=S(=O)c1ccccc1.COCCOc1cc(CC2CCN(CCc3ccc4OCCC(O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H34BrNO4.C6H6O2S/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;7-9(8)6-4-2-1-3-5-6/h2-5,17-18,20,24,29H,6-16H2,1H3;1-5,9H
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8.20 -46.2n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM126710
PNG
(US8778970, 5-15)
Show SMILES OC1CCOc2ccc(CCN3CCC(Cc4ccc(Br)c(O)c4)CC3)cc12
Show InChI InChI=1S/C23H28BrNO3/c24-20-3-1-18(15-22(20)27)13-17-6-10-25(11-7-17)9-5-16-2-4-23-19(14-16)21(26)8-12-28-23/h1-4,14-15,17,21,26-27H,5-13H2
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8.5 -46.1n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM126697
PNG
(US8778970, 5-5)
Show SMILES OC1COc2ccc(CCN3CCC(Cc4ccc(Br)c(O)c4)CC3)cc2C1=O
Show InChI InChI=1S/C23H26BrNO4/c24-19-3-1-17(13-20(19)26)11-16-6-9-25(10-7-16)8-5-15-2-4-22-18(12-15)23(28)21(27)14-29-22/h1-4,12-13,16,21,26-27H,5-11,14H2
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11 -45.4n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM126693
PNG
(US8778970, 5-1 | US8778970, 5-12 | US8778970, 5-13)
Show SMILES O=S(=O)c1ccccc1.COCCOc1cc(CC2CCN(CCc3ccc4OCCC(O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H34BrNO4.C6H6O2S/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;7-9(8)6-4-2-1-3-5-6/h2-5,17-18,20,24,29H,6-16H2,1H3;1-5,9H
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12 -45.2n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM126703
PNG
(US8778970, 5-11)
Show SMILES Cl.COCCOc1cc(CC2CCN(CC(O)c3ccc4OCCC(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H32BrNO5.ClH/c1-31-12-13-33-26-15-19(2-4-22(26)27)14-18-6-9-28(10-7-18)17-24(30)20-3-5-25-21(16-20)23(29)8-11-32-25;/h2-5,15-16,18,24,30H,6-14,17H2,1H3;1H
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17 -44.3n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM126696
PNG
(US8778970, 5-4)
Show SMILES OCCOc1cc(CC2CCN(CCc3ccc4OCC(O)C(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C25H30BrNO5/c26-21-3-1-19(15-24(21)31-12-11-28)13-18-6-9-27(10-7-18)8-5-17-2-4-23-20(14-17)25(30)22(29)16-32-23/h1-4,14-15,18,22,28-29H,5-13,16H2
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18 -44.2n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM126693
PNG
(US8778970, 5-1 | US8778970, 5-12 | US8778970, 5-13)
Show SMILES O=S(=O)c1ccccc1.COCCOc1cc(CC2CCN(CCc3ccc4OCCC(O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H34BrNO4.C6H6O2S/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;7-9(8)6-4-2-1-3-5-6/h2-5,17-18,20,24,29H,6-16H2,1H3;1-5,9H
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22 -43.7n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM126702
PNG
(US8778970, 5-10)
Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4OC(O)CC(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H32BrNO5/c1-31-12-13-32-25-16-20(2-4-22(25)27)14-19-7-10-28(11-8-19)9-6-18-3-5-24-21(15-18)23(29)17-26(30)33-24/h2-5,15-16,19,26,30H,6-14,17H2,1H3
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33 -42.7n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM126694
PNG
(US8778970, 5-2)
Show SMILES OCCOc1cc(CC2CCN(CCc3ccc4OCCC(O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C25H32BrNO4/c26-22-3-1-20(17-25(22)31-14-12-28)15-19-6-10-27(11-7-19)9-5-18-2-4-24-21(16-18)23(29)8-13-30-24/h1-4,16-17,19,23,28-29H,5-15H2
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33 -42.7n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM126710
PNG
(US8778970, 5-15)
Show SMILES OC1CCOc2ccc(CCN3CCC(Cc4ccc(Br)c(O)c4)CC3)cc12
Show InChI InChI=1S/C23H28BrNO3/c24-20-3-1-18(15-22(20)27)13-17-6-10-25(11-7-17)9-5-16-2-4-23-19(14-16)21(26)8-12-28-23/h1-4,14-15,17,21,26-27H,5-13H2
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41 -42.2n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM126705
PNG
(US8778970, 4-11)
Show SMILES Cl.OC(=O)COc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C25H26BrNO5.ClH/c26-21-3-1-19(15-24(21)32-16-25(29)30)13-18-6-10-27(11-7-18)9-5-17-2-4-23-20(14-17)22(28)8-12-31-23;/h1-4,8,12,14-15,18H,5-7,9-11,13,16H2,(H,29,30);1H
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67 -40.9n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM126694
PNG
(US8778970, 5-2)
Show SMILES OCCOc1cc(CC2CCN(CCc3ccc4OCCC(O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C25H32BrNO4/c26-22-3-1-20(17-25(22)31-14-12-28)15-19-6-10-27(11-7-19)9-5-18-2-4-24-21(16-18)23(29)8-13-30-24/h1-4,16-17,19,23,28-29H,5-15H2
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72 -40.8n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM126704
PNG
(US8778970, 4-10)
Show SMILES Cl.OC1COc2ccc(CCN3CCC(Cc4ccc(Br)c(OCC(O)=O)c4)CC3)cc2C1=O
Show InChI InChI=1S/C25H28BrNO6.ClH/c26-20-3-1-18(13-23(20)33-15-24(29)30)11-17-6-9-27(10-7-17)8-5-16-2-4-22-19(12-16)25(31)21(28)14-32-22;/h1-4,12-13,17,21,28H,5-11,14-15H2,(H,29,30);1H
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91 -40.2n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM126693
PNG
(US8778970, 5-1 | US8778970, 5-12 | US8778970, 5-13)
Show SMILES O=S(=O)c1ccccc1.COCCOc1cc(CC2CCN(CCc3ccc4OCCC(O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H34BrNO4.C6H6O2S/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;7-9(8)6-4-2-1-3-5-6/h2-5,17-18,20,24,29H,6-16H2,1H3;1-5,9H
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184 -38.4n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM126712
PNG
(US8778970, RE2)
Show SMILES OCCOc1cc(CC2CCNCC2)ccc1Br
Show InChI InChI=1S/C14H20BrNO2/c15-13-2-1-12(10-14(13)18-8-7-17)9-11-3-5-16-6-4-11/h1-2,10-11,16-17H,3-9H2
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228 -37.9n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM126711
PNG
(US8778970, RE1)
Show SMILES Cl.COCCOc1cc(CC2CCNCC2)ccc1Br
Show InChI InChI=1S/C15H22BrNO2.ClH/c1-18-8-9-19-15-11-13(2-3-14(15)16)10-12-4-6-17-7-5-12;/h2-3,11-12,17H,4-10H2,1H3;1H
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376 -36.7n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM126704
PNG
(US8778970, 4-10)
Show SMILES Cl.OC1COc2ccc(CCN3CCC(Cc4ccc(Br)c(OCC(O)=O)c4)CC3)cc2C1=O
Show InChI InChI=1S/C25H28BrNO6.ClH/c26-20-3-1-18(13-23(20)33-15-24(29)30)11-17-6-9-27(10-7-17)8-5-16-2-4-22-19(12-16)25(31)21(28)14-32-22;/h1-4,12-13,17,21,28H,5-11,14-15H2,(H,29,30);1H
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700 -35.1n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...


US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012951
PNG
(4-Cyclohexyl-2-hydroxy-3-[3-(1H-imidazol-4-yl)-2-(...)
Show SMILES CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12
Show InChI InChI=1S/C38H51N5O7/c1-25(2)50-38(48)35(45)32(19-26-9-4-3-5-10-26)41-37(47)33(22-30-23-39-24-40-30)42-36(46)29(21-34(44)43-15-17-49-18-16-43)20-28-13-8-12-27-11-6-7-14-31(27)28/h6-8,11-14,23-26,29,32-33,35,45H,3-5,9-10,15-22H2,1-2H3,(H,39,40)(H,41,47)(H,42,46)/t29-,32-,33-,35?/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Kissei Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibition of renin from human


J Med Chem 33: 2707-14 (1990)


BindingDB Entry DOI: 10.7270/Q2N29XJZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012951
PNG
(4-Cyclohexyl-2-hydroxy-3-[3-(1H-imidazol-4-yl)-2-(...)
Show SMILES CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12
Show InChI InChI=1S/C38H51N5O7/c1-25(2)50-38(48)35(45)32(19-26-9-4-3-5-10-26)41-37(47)33(22-30-23-39-24-40-30)42-36(46)29(21-34(44)43-15-17-49-18-16-43)20-28-13-8-12-27-11-6-7-14-31(27)28/h6-8,11-14,23-26,29,32-33,35,45H,3-5,9-10,15-22H2,1-2H3,(H,39,40)(H,41,47)(H,42,46)/t29-,32-,33-,35?/m1/s1
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n/an/a 4.70n/an/an/an/an/an/a



Kissei Pharmaceutical Company, Ltd.

Curated by ChEMBL




J Med Chem 33: 2707-14 (1990)


BindingDB Entry DOI: 10.7270/Q2N29XJZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012950
PNG
(2-Hydroxy-3-[3-(1H-imidazol-4-yl)-2-(4-morpholin-4...)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)C(=O)OC(C)C
Show InChI InChI=1S/C35H47N5O7/c1-22(2)16-29(32(42)35(45)47-23(3)4)38-34(44)30(19-27-20-36-21-37-27)39-33(43)26(18-31(41)40-12-14-46-15-13-40)17-25-10-7-9-24-8-5-6-11-28(24)25/h5-11,20-23,26,29-30,32,42H,12-19H2,1-4H3,(H,36,37)(H,38,44)(H,39,43)/t26-,29-,30+,32?/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



Kissei Pharmaceutical Company, Ltd.

Curated by ChEMBL




J Med Chem 33: 2707-14 (1990)


BindingDB Entry DOI: 10.7270/Q2N29XJZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012950
PNG
(2-Hydroxy-3-[3-(1H-imidazol-4-yl)-2-(4-morpholin-4...)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)C(=O)OC(C)C
Show InChI InChI=1S/C35H47N5O7/c1-22(2)16-29(32(42)35(45)47-23(3)4)38-34(44)30(19-27-20-36-21-37-27)39-33(43)26(18-31(41)40-12-14-46-15-13-40)17-25-10-7-9-24-8-5-6-11-28(24)25/h5-11,20-23,26,29-30,32,42H,12-19H2,1-4H3,(H,36,37)(H,38,44)(H,39,43)/t26-,29-,30+,32?/m1/s1
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n/an/a 6.70n/an/an/an/an/an/a



Kissei Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibition of renin from human


J Med Chem 33: 2707-14 (1990)


BindingDB Entry DOI: 10.7270/Q2N29XJZ
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM912
PNG
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r|
Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Kissei Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibition of Cathepsin D from bovine


J Med Chem 33: 2707-14 (1990)


BindingDB Entry DOI: 10.7270/Q2N29XJZ
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50191541
PNG
(2-[4-(4'-chloro-4-methylcarbamoylbiphenyl-2-ylmeth...)
Show SMILES CNC(=O)c1ccc(c(COc2ccc(-c3nc4cc(ccc4n3C3CCCCC3)C(O)=O)c(F)c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C35H31ClFN3O4/c1-38-34(41)22-9-14-28(21-7-11-25(36)12-8-21)24(17-22)20-44-27-13-15-29(30(37)19-27)33-39-31-18-23(35(42)43)10-16-32(31)40(33)26-5-3-2-4-6-26/h7-19,26H,2-6,20H2,1H3,(H,38,41)(H,42,43)
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n/an/a 12n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase


J Med Chem 49: 4721-36 (2006)


Article DOI: 10.1021/jm060269e
BindingDB Entry DOI: 10.7270/Q2FN15TD
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50191533
PNG
(2-[4-(4'-chloro-4-dimethylcarbamoylbiphenyl-2-ylme...)
Show SMILES CN(C)C(=O)c1ccc(c(COc2ccc(-c3nc4cc(ccc4n3C3CCCCC3)C(O)=O)c(F)c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C36H33ClFN3O4/c1-40(2)35(42)23-10-15-29(22-8-12-26(37)13-9-22)25(18-23)21-45-28-14-16-30(31(38)20-28)34-39-32-19-24(36(43)44)11-17-33(32)41(34)27-6-4-3-5-7-27/h8-20,27H,3-7,21H2,1-2H3,(H,43,44)
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n/an/a 12n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase


J Med Chem 49: 4721-36 (2006)


Article DOI: 10.1021/jm060269e
BindingDB Entry DOI: 10.7270/Q2FN15TD
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50191549
PNG
(2-[4-(4'-chloro-4-isopropylcarbamoylbiphenyl-2-ylm...)
Show SMILES CC(C)NC(=O)c1ccc(c(COc2ccc(-c3nc4cc(ccc4n3C3CCCCC3)C(O)=O)c(F)c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C37H35ClFN3O4/c1-22(2)40-36(43)24-10-15-30(23-8-12-27(38)13-9-23)26(18-24)21-46-29-14-16-31(32(39)20-29)35-41-33-19-25(37(44)45)11-17-34(33)42(35)28-6-4-3-5-7-28/h8-20,22,28H,3-7,21H2,1-2H3,(H,40,43)(H,44,45)
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n/an/a 13n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase


J Med Chem 49: 4721-36 (2006)


Article DOI: 10.1021/jm060269e
BindingDB Entry DOI: 10.7270/Q2FN15TD
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50191505
PNG
(2-[4-(4-carbamoyl-4'-chlorobiphenyl-2-ylmethoxy)ph...)
Show SMILES NC(=O)c1ccc(c(COc2ccc(cc2)-c2nc3cc(ccc3n2C2CCCCC2)C(O)=O)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C34H30ClN3O4/c35-26-12-6-21(7-13-26)29-16-10-23(32(36)39)18-25(29)20-42-28-14-8-22(9-15-28)33-37-30-19-24(34(40)41)11-17-31(30)38(33)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H2,36,39)(H,40,41)
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n/an/a 13n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase


J Med Chem 49: 4721-36 (2006)


Article DOI: 10.1021/jm060269e
BindingDB Entry DOI: 10.7270/Q2FN15TD
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50191538
PNG
(2-[4-(4-acetylamino-4'-chlorobiphenyl-2-ylmethoxy)...)
Show SMILES CC(=O)Nc1ccc(c(COc2ccc(-c3nc4cc(ccc4n3C3CCCCC3)C(O)=O)c(F)c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C35H31ClFN3O4/c1-21(41)38-26-12-14-29(22-7-10-25(36)11-8-22)24(17-26)20-44-28-13-15-30(31(37)19-28)34-39-32-18-23(35(42)43)9-16-33(32)40(34)27-5-3-2-4-6-27/h7-19,27H,2-6,20H2,1H3,(H,38,41)(H,42,43)
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n/an/a 14n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase


J Med Chem 49: 4721-36 (2006)


Article DOI: 10.1021/jm060269e
BindingDB Entry DOI: 10.7270/Q2FN15TD
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50158838
PNG
(2-{4-[2-(4-chlorophenyl)-5-(4-hydroxyhexahydro-1-p...)
Show SMILES OC1CCN(CC1)C(=O)c1ccc(c(COc2ccc(-c3nc4cc(ccc4n3C3CCCCC3)C(O)=O)c(F)c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C39H37ClFN3O5/c40-28-10-6-24(7-11-28)32-13-8-25(38(46)43-18-16-30(45)17-19-43)20-27(32)23-49-31-12-14-33(34(41)22-31)37-42-35-21-26(39(47)48)9-15-36(35)44(37)29-4-2-1-3-5-29/h6-15,20-22,29-30,45H,1-5,16-19,23H2,(H,47,48)
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n/an/a 14n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase


J Med Chem 49: 4721-36 (2006)


Article DOI: 10.1021/jm060269e
BindingDB Entry DOI: 10.7270/Q2FN15TD
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50191508
PNG
(2-{4-[4'-chloro-4-(morpholine-4-carbonyl)biphenyl-...)
Show SMILES OC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccc(OCc2cc(ccc2-c2ccc(Cl)cc2)C(=O)N2CCOCC2)cc1F
Show InChI InChI=1S/C38H35ClFN3O5/c39-28-10-6-24(7-11-28)31-13-8-25(37(44)42-16-18-47-19-17-42)20-27(31)23-48-30-12-14-32(33(40)22-30)36-41-34-21-26(38(45)46)9-15-35(34)43(36)29-4-2-1-3-5-29/h6-15,20-22,29H,1-5,16-19,23H2,(H,45,46)
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n/an/a 14n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase


J Med Chem 49: 4721-36 (2006)


Article DOI: 10.1021/jm060269e
BindingDB Entry DOI: 10.7270/Q2FN15TD
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50191527
PNG
(2-[4-(4'-chloro-4-dimethylcarbamoylbiphenyl-2-ylme...)
Show SMILES CN(C)C(=O)c1ccc(c(COc2ccc(cc2)-c2nc3cc(ccc3n2C2CCCCC2)C(O)=O)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C36H34ClN3O4/c1-39(2)35(41)25-12-18-31(23-8-14-28(37)15-9-23)27(20-25)22-44-30-16-10-24(11-17-30)34-38-32-21-26(36(42)43)13-19-33(32)40(34)29-6-4-3-5-7-29/h8-21,29H,3-7,22H2,1-2H3,(H,42,43)
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n/an/a 15n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase


J Med Chem 49: 4721-36 (2006)


Article DOI: 10.1021/jm060269e
BindingDB Entry DOI: 10.7270/Q2FN15TD
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50191532
PNG
(2-[4-(4'-chloro-4-sulfamoylbiphenyl-2-ylmethoxy)ph...)
Show SMILES NS(=O)(=O)c1ccc(c(COc2ccc(cc2)-c2nc3cc(ccc3n2C2CCCCC2)C(O)=O)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C33H30ClN3O5S/c34-25-11-6-21(7-12-25)29-16-15-28(43(35,40)41)18-24(29)20-42-27-13-8-22(9-14-27)32-36-30-19-23(33(38)39)10-17-31(30)37(32)26-4-2-1-3-5-26/h6-19,26H,1-5,20H2,(H,38,39)(H2,35,40,41)
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n/an/a 16n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase


J Med Chem 49: 4721-36 (2006)


Article DOI: 10.1021/jm060269e
BindingDB Entry DOI: 10.7270/Q2FN15TD
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50191519
PNG
(2-{4-[4-(acetylmethylamino)-4'-chlorobiphenyl-2-yl...)
Show SMILES CN(C(C)=O)c1ccc(c(COc2ccc(-c3nc4cc(ccc4n3C3CCCCC3)C(O)=O)c(F)c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C36H33ClFN3O4/c1-22(42)40(2)28-13-15-30(23-8-11-26(37)12-9-23)25(18-28)21-45-29-14-16-31(32(38)20-29)35-39-33-19-24(36(43)44)10-17-34(33)41(35)27-6-4-3-5-7-27/h8-20,27H,3-7,21H2,1-2H3,(H,43,44)
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n/an/a 16n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase


J Med Chem 49: 4721-36 (2006)


Article DOI: 10.1021/jm060269e
BindingDB Entry DOI: 10.7270/Q2FN15TD
More data for this
Ligand-Target Pair
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