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Compile Data Set for Download or QSAR

Found 51132 hits with Last Name = 'he' and Initial = 'r'   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM4690
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
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0.00000600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW0385 from HIV1 protease


Bioorg Med Chem Lett 16: 1788-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.035
BindingDB Entry DOI: 10.7270/Q2WS8V1F
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM4685
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
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0.0000150n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW0385 from HIV1 protease


Bioorg Med Chem Lett 16: 1788-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.035
BindingDB Entry DOI: 10.7270/Q2WS8V1F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM126829
PNG
(US8785467, 1-38)
Show SMILES Cc1nc(C)c(CNc2nc(OC[C@@H]3C[C@H]3c3ccc4ccccc4n3)nc(Cl)c2C)s1 |r|
Show InChI InChI=1S/C24H24ClN5OS/c1-13-22(25)29-24(30-23(13)26-11-21-14(2)27-15(3)32-21)31-12-17-10-18(17)20-9-8-16-6-4-5-7-19(16)28-20/h4-9,17-18H,10-12H2,1-3H3,(H,26,29,30)/t17-,18+/m0/s1
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0.000600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...


US Patent US8785467 (2014)


BindingDB Entry DOI: 10.7270/Q2VT1QS1
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14073
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...)
Show SMILES [#6]-[#7]-[#6@H](-[#6](-c1ccccc1)-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C34H39N7O3S/c1-37-29(28(22-12-4-2-5-13-22)23-14-6-3-7-15-23)33(44)41-21-11-18-26(41)31(43)39-25(17-10-20-38-34(35)36)30(42)32-40-24-16-8-9-19-27(24)45-32/h2-9,12-16,19,25-26,28-29,37H,10-11,17-18,20-21H2,1H3,(H,39,43)(H4,35,36,38)/t25-,26-,29+/m0/s1
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0.000650 -72.4 4.5n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



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


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM126842
PNG
(US8785467, 1-51)
Show SMILES Cc1cc(CNc2nc(OC[C@H]3C[C@@H]3c3ccc4ncccc4n3)nc(Cl)c2C)n(C)n1 |r|
Show InChI InChI=1S/C23H24ClN7O/c1-13-9-16(31(3)30-13)11-26-22-14(2)21(24)28-23(29-22)32-12-15-10-17(15)18-6-7-19-20(27-18)5-4-8-25-19/h4-9,15,17H,10-12H2,1-3H3,(H,26,28,29)/t15-,17+/m1/s1
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0.00320n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...


US Patent US8785467 (2014)


BindingDB Entry DOI: 10.7270/Q2VT1QS1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant of compound against L. casei Dihydrofolate reductase


J Med Chem 27: 1672-6 (1985)


BindingDB Entry DOI: 10.7270/Q2G73CQG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9182
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C31H40N2O10S/c34-26(25(17-21-7-3-1-4-8-21)32-31(35)42-29-20-41-30-24(29)13-14-40-30)19-33(43-22-9-5-2-6-10-22)44(36,37)23-11-12-27-28(18-23)39-16-15-38-27/h1,3-4,7-8,11-12,18,22,24-26,29-30,34H,2,5-6,9-10,13-17,19-20H2,(H,32,35)/t24-,25-,26+,29-,30+/m0/s1
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<0.00500n/a 3n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9180
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C29H38N2O9S/c32-21-11-13-23(14-12-21)41(35,36)31(40-22-9-5-2-6-10-22)18-26(33)25(17-20-7-3-1-4-8-20)30-29(34)39-27-19-38-28-24(27)15-16-37-28/h1,3-4,7-8,11-14,22,24-28,32-33H,2,5-6,9-10,15-19H2,(H,30,34)/t24-,25-,26+,27-,28+/m0/s1
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<0.00500n/a 5n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9171
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H38N2O9S/c1-36-21-11-13-23(14-12-21)41(34,35)31(40-22-9-5-6-10-22)18-26(32)25(17-20-7-3-2-4-8-20)30-29(33)39-27-19-38-28-24(27)15-16-37-28/h2-4,7-8,11-14,22,24-28,32H,5-6,9-10,15-19H2,1H3,(H,30,33)/t24-,25-,26+,27-,28+/m0/s1
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<0.00500<-64.5 6n/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9176
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C30H38N2O10S/c33-25(24(16-20-6-2-1-3-7-20)31-30(34)41-28-19-40-29-23(28)12-13-39-29)18-32(42-21-8-4-5-9-21)43(35,36)22-10-11-26-27(17-22)38-15-14-37-26/h1-3,6-7,10-11,17,21,23-25,28-29,33H,4-5,8-9,12-16,18-19H2,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1
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<0.00500n/a 7n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9175
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C29H36N2O10S/c32-24(16-31(41-20-8-4-5-9-20)42(34,35)21-10-11-25-26(15-21)39-18-38-25)23(14-19-6-2-1-3-7-19)30-29(33)40-27-17-37-28-22(27)12-13-36-28/h1-3,6-7,10-11,15,20,22-24,27-28,32H,4-5,8-9,12-14,16-18H2,(H,30,33)/t22-,23-,24+,27-,28+/m0/s1
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<0.00500n/a 7n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9173
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C28H37N3O8S/c29-20-10-12-22(13-11-20)40(34,35)31(39-21-8-4-5-9-21)17-25(32)24(16-19-6-2-1-3-7-19)30-28(33)38-26-18-37-27-23(26)14-15-36-27/h1-3,6-7,10-13,21,23-27,32H,4-5,8-9,14-18,29H2,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1
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<0.00500n/a 9n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9178
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1cccc(N)c1 |r|
Show InChI InChI=1S/C29H39N3O8S/c30-21-10-7-13-23(17-21)41(35,36)32(40-22-11-5-2-6-12-22)18-26(33)25(16-20-8-3-1-4-9-20)31-29(34)39-27-19-38-28-24(27)14-15-37-28/h1,3-4,7-10,13,17,22,24-28,33H,2,5-6,11-12,14-16,18-19,30H2,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
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0.00500n/a 11n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9174
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C28H36N2O9S/c31-20-10-12-22(13-11-20)40(34,35)30(39-21-8-4-5-9-21)17-25(32)24(16-19-6-2-1-3-7-19)29-28(33)38-26-18-37-27-23(26)14-15-36-27/h1-3,6-7,10-13,21,23-27,31-32H,4-5,8-9,14-18H2,(H,29,33)/t23-,24-,25+,26-,27+/m0/s1
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<0.00500n/a 12n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9181
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C30H38N2O10S/c33-25(24(15-20-7-3-1-4-8-20)31-30(34)41-28-18-38-29-23(28)13-14-37-29)17-32(42-21-9-5-2-6-10-21)43(35,36)22-11-12-26-27(16-22)40-19-39-26/h1,3-4,7-8,11-12,16,21,23-25,28-29,33H,2,5-6,9-10,13-15,17-19H2,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1
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<0.00500n/a 13n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9172
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1cccc(N)c1 |r|
Show InChI InChI=1S/C28H37N3O8S/c29-20-9-6-12-22(16-20)40(34,35)31(39-21-10-4-5-11-21)17-25(32)24(15-19-7-2-1-3-8-19)30-28(33)38-26-18-37-27-23(26)13-14-36-27/h1-3,6-9,12,16,21,23-27,32H,4-5,10-11,13-15,17-18,29H2,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1
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<0.00500n/a 17n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9177
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H40N2O9S/c1-37-22-12-14-24(15-13-22)42(35,36)32(41-23-10-6-3-7-11-23)19-27(33)26(18-21-8-4-2-5-9-21)31-30(34)40-28-20-39-29-25(28)16-17-38-29/h2,4-5,8-9,12-15,23,25-29,33H,3,6-7,10-11,16-20H2,1H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1
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<0.00500n/a 20n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9170
PNG
((2S)-N-[(2S,3R)-4-[(cyclopentyloxy)(4-methoxybenze...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(N)=O)OC1CCCC1 |r|
Show InChI InChI=1S/C35H39N5O8S/c1-47-25-16-18-27(19-17-25)49(45,46)40(48-26-12-6-7-13-26)22-31(41)30(21-23-9-3-2-4-10-23)38-35(44)32(33(36)42)39-34(43)29-20-15-24-11-5-8-14-28(24)37-29/h2-5,8-11,14-20,26,30-32,41H,6-7,12-13,21-22H2,1H3,(H2,36,42)(H,38,44)(H,39,43)/t30-,31+,32-/m0/s1
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<0.00500<-64.5 24n/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14065
PNG
((2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-...)
Show SMILES [#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C27H33N7O3S/c28-18(16-17-8-2-1-3-9-17)26(37)34-15-7-12-21(34)24(36)32-20(11-6-14-31-27(29)30)23(35)25-33-19-10-4-5-13-22(19)38-25/h1-5,8-10,13,18,20-21H,6-7,11-12,14-16,28H2,(H,32,36)(H4,29,30,31)/t18-,20?,21+/m1/s1
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0.00550 -66.9 21n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



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


J Med Chem 48: 1984-2008 (2005)


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


(Homo sapiens (Human))
BDBM14127
PNG
(2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylami...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nc2ccc(cc2s1)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C29H36N8O4S/c1-33-21(15-17-7-3-2-4-8-17)28(41)37-14-6-10-22(37)26(40)35-20(9-5-13-34-29(31)32)24(38)27-36-19-12-11-18(25(30)39)16-23(19)42-27/h2-4,7-8,11-12,16,20-22,33H,5-6,9-10,13-15H2,1H3,(H2,30,39)(H,35,40)(H4,31,32,34)/t20?,21-,22+/m1/s1
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0.00700n/a 5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



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


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM126826
PNG
(US8785467, 1-29)
Show SMILES Cc1nc(C)c(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)s1
Show InChI InChI=1S/C23H24ClN5OS/c1-14-21(24)28-23(29-22(14)25-13-20-15(2)26-16(3)31-20)30-12-6-8-18-11-10-17-7-4-5-9-19(17)27-18/h4-5,7,9-11H,6,8,12-13H2,1-3H3,(H,25,28,29)
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0.00800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...


US Patent US8785467 (2014)


BindingDB Entry DOI: 10.7270/Q2VT1QS1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM126826
PNG
(US8785467, 1-29)
Show SMILES Cc1nc(C)c(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)s1
Show InChI InChI=1S/C23H24ClN5OS/c1-14-21(24)28-23(29-22(14)25-13-20-15(2)26-16(3)31-20)30-12-6-8-18-11-10-17-7-4-5-9-19(17)27-18/h4-5,7,9-11H,6,8,12-13H2,1-3H3,(H,25,28,29)
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0.00820n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay


J Med Chem 58: 7888-94 (2015)


BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50243536
PNG
(CHEMBL4062749)
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0.0100n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL




J Med Chem 60: 9545-9564 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00861
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50246899
PNG
((S)-2-(3-((S)-1-carboxy-5-(4-iodobenzamido)pentyl)...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50225252
PNG
(CHEMBL296525)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(CCC(O)=O)C(O)=O)c1Br
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<0.0100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 1672-6 (1985)


BindingDB Entry DOI: 10.7270/Q2G73CQG
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM50149477
PNG
(CHEMBL3770993 | US8242104, Compound 375)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ccc3-c2n1)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1/C21H25N7O2/c1-13(2)28-21(23-12-24-28)16-11-26-8-9-30-18-10-14(5-6-15(18)20(26)25-16)27-7-3-4-17(27)19(22)29/h5-6,10-13,17H,3-4,7-9H2,1-2H3,(H2,22,29)/t17-/s2
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0.0160n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US10112932 (2018)


BindingDB Entry DOI: 10.7270/Q2JQ132B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


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



Johnson & Johnson Pharmaceutical



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


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9179
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C29H39N3O8S/c30-21-11-13-23(14-12-21)41(35,36)32(40-22-9-5-2-6-10-22)18-26(33)25(17-20-7-3-1-4-8-20)31-29(34)39-27-19-38-28-24(27)15-16-37-28/h1,3-4,7-8,11-14,22,24-28,33H,2,5-6,9-10,15-19,30H2,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
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0.0180n/a 8n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM126828
PNG
(US8785467, 1-37)
Show SMILES Cc1c(Cl)nc(OC[C@@H]2C[C@H]2c2ccc3ncccc3n2)nc1NCc1cnn(C)c1 |r|
Show InChI InChI=1S/C22H22ClN7O/c1-13-20(23)28-22(29-21(13)25-9-14-10-26-30(2)11-14)31-12-15-8-16(15)17-5-6-18-19(27-17)4-3-7-24-18/h3-7,10-11,15-16H,8-9,12H2,1-2H3,(H,25,28,29)/t15-,16+/m0/s1
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0.0190n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...


US Patent US8785467 (2014)


BindingDB Entry DOI: 10.7270/Q2VT1QS1
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM126823
PNG
(US8785467, 1-20)
Show SMILES Cc1nc(C)c(CNc2nc(OC[C@H]3C[C@@H]3c3ccccn3)nc(Cl)c2C)s1 |r|
Show InChI InChI=1S/C20H22ClN5OS/c1-11-18(21)25-20(26-19(11)23-9-17-12(2)24-13(3)28-17)27-10-14-8-15(14)16-6-4-5-7-22-16/h4-7,14-15H,8-10H2,1-3H3,(H,23,25,26)/t14-,15+/m1/s1
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0.0190n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...


US Patent US8785467 (2014)


BindingDB Entry DOI: 10.7270/Q2VT1QS1
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9192
PNG
((2R,4S)-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccc(OCC(=O)N2CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CN1[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C45H51N3O7/c49-38(29-48-37(25-32-11-5-2-6-12-32)26-36(45(48)53)24-31-9-3-1-4-10-31)27-35(44(52)46-43-40-14-8-7-13-34(40)28-41(43)50)23-33-15-17-39(18-16-33)55-30-42(51)47-19-21-54-22-20-47/h1-18,35-38,41,43,49-50H,19-30H2,(H,46,52)/t35-,36+,37+,38+,41-,43+/m1/s1
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0.0200 -61.1 63n/an/an/an/a6.425



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9195
PNG
((2R,4S)-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-...)
Show SMILES COCCOCCOc1ccc(C[C@H](C[C@H](O)CN2[C@@H](Cc3ccccc3)C[C@H](Cc3ccccc3)C2=O)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1 |r|
Show InChI InChI=1S/C44H52N2O7/c1-51-20-21-52-22-23-53-39-18-16-33(17-19-39)24-35(43(49)45-42-40-15-9-8-14-34(40)29-41(42)48)28-38(47)30-46-37(26-32-12-6-3-7-13-32)27-36(44(46)50)25-31-10-4-2-5-11-31/h2-19,35-38,41-42,47-48H,20-30H2,1H3,(H,45,49)/t35-,36+,37+,38+,41-,42+/m1/s1
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0.0200 -61.1 93n/an/an/an/a6.425



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9190
PNG
((2R,4S)-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-...)
Show SMILES OCCOc1ccc(C[C@H](C[C@H](O)CN2[C@@H](Cc3ccccc3)C[C@H](Cc3ccccc3)C2=O)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1 |r|
Show InChI InChI=1S/C41H46N2O6/c44-19-20-49-36-17-15-30(16-18-36)21-32(40(47)42-39-37-14-8-7-13-31(37)26-38(39)46)25-35(45)27-43-34(23-29-11-5-2-6-12-29)24-33(41(43)48)22-28-9-3-1-4-10-28/h1-18,32-35,38-39,44-46H,19-27H2,(H,42,47)/t32-,33+,34+,35+,38-,39+/m1/s1
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0.0200 -61.1 94n/an/an/an/a6.425



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 81-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.029
BindingDB Entry DOI: 10.7270/Q29G5K1M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272944
PNG
((S)-2-((1-(2-amino-7- fluorobenzo[d]oxazol- 5-yl)-...)
Show SMILES C[C@H](Oc1cc2OCCCCn3c(nc(c1)c23)-c1cc(F)c2oc(N)nc2c1)C(N)=O |r|
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<0.0200n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM350089
PNG
(((S)-2-(6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-in...)
Show SMILES CCCN1Cc2[nH]c(nc2C[C@H]1C(=O)N1C[C@@H]2C[C@H]1CN2C)-c1n[nH]c2cc(ccc12)-c1cc(F)c(O)cc1CC |r|
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0.0200n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10208040 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM333120
PNG
((S)-(3-(dimethylamino)azetidin-1-yl)(2-(6-(2-ethyl...)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)-c1nc2C[C@H](N(Cc2[nH]1)C(C)C)C(=O)N1CC(C1)N(C)C |r|
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0.0200n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10196393 (2019)


BindingDB Entry DOI: 10.7270/Q2ST7RZB
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272991
PNG
((S)-2-((1-(5-(1H-1,2,4- triazol-5-yl)pyridin-2- yl...)
Show SMILES C[C@H](Oc1cc2OCCCCn3c(nc(c1)c23)-c1ccc(cn1)-c1ncn[nH]1)C(N)=O |r|
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<0.0200n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272989
PNG
((2R,3S)-1-(1-(2- aminobenzo[d]oxazol- 5-yl)-7,8,9,...)
Show SMILES NC(=O)[C@@H]1[C@@H](F)CCN1c1cc2OCCCCn3c(nc(c1)c23)-c1ccc2oc(N)nc2c1 |r|
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Genentech, Inc.

US Patent




US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272984
PNG
((S)-2-((1-(2-amino-7- fluorobenzo[d]oxazol- 5-yl)-...)
Show SMILES NC(=O)[C@@H](Oc1cc2OCCCCn3c(nc(c1)c23)-c1cc(F)c2oc(N)nc2c1)C1CC1 |r|
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Genentech, Inc.

US Patent




US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM295675
PNG
(US8242104, Compound 469)
Show SMILES NC(=O)[C@@H]1CCCN1c1ccc2-c3nc(cn3CCOc2c1)-c1ncnn1CC(F)(F)F |r|
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Genentech, Inc.

US Patent




US Patent US10112932 (2018)


BindingDB Entry DOI: 10.7270/Q2JQ132B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272830
PNG
((S)-2-((1-(2- aminobenzo[d]oxazol- 5-yl)-8,9-dihyd...)
Show SMILES NC(=O)[C@@H](Nc1cc2OCCCn3c(nc(c1)c23)-c1ccc2oc(N)nc2c1)C1CC1 |r|
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Genentech, Inc.

US Patent




US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272979
PNG
((S)-2-((1-(2- aminobenzo[d]oxazol- 5-yl)-7,8,9,10-...)
Show SMILES NC(=O)[C@@H](Oc1cc2OCCCCn3c(nc(c1)c23)-c1ccc2oc(N)nc2c1)C1CC1 |r|
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Genentech, Inc.

US Patent




US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272975
PNG
((S)-2-((1-(2-amino-4- fluorobenzo[d]thiazol- 6-yl)...)
Show SMILES NC(=O)[C@@H](Oc1cc2OCCCCn3c(nc(c1)c23)-c1cc(F)c2nc(N)sc2c1)C1CC1 |r|
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Genentech, Inc.

US Patent




US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272967
PNG
((S)-2-((1-(2-amino-7- fluorobenzo[d]oxazol- 5-yl)-...)
Show SMILES CC[C@H](Oc1cc2OCCCCn3c(nc(c1)c23)-c1cc(F)c2oc(N)nc2c1)C(N)=O |r|
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Genentech, Inc.

US Patent




US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272966
PNG
((S)-2-((1-(2- aminobenzo[d]oxazol- 5-yl)-7,8,9,10-...)
Show SMILES CC[C@H](Oc1cc2OCCCCn3c(nc(c1)c23)-c1ccc2oc(N)nc2c1)C(N)=O |r|
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Genentech, Inc.

US Patent




US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272964
PNG
((S)-2-((1-(3-fluoro-4- (1H-1,2,4-triazol-3- yl)phe...)
Show SMILES C[C@H](Oc1cc2OCCCCn3c(nc(c1)c23)-c1ccc(-c2nc[nH]n2)c(F)c1)C(N)=O |r|
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Genentech, Inc.

US Patent




US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272960
PNG
((S)-2-((1-(2- aminothiazolo[5,4- b]pyridin-5-yl)- ...)
Show SMILES C[C@H](Oc1cc2OCCCCn3c(nc(c1)c23)-c1ccc2nc(N)sc2n1)C(N)=O |r|
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Genentech, Inc.

US Patent




US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM126825
PNG
(US8785467, 1-27)
Show SMILES Cc1nc(C)c(CNc2nc(OCCCc3nc4ccccc4[nH]3)nc(Cl)c2C)s1
Show InChI InChI=1S/C21H23ClN6OS/c1-12-19(22)27-21(28-20(12)23-11-17-13(2)24-14(3)30-17)29-10-6-9-18-25-15-7-4-5-8-16(15)26-18/h4-5,7-8H,6,9-11H2,1-3H3,(H,25,26)(H,23,27,28)
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0.0200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay


J Med Chem 58: 7888-94 (2015)


BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272899
PNG
((S)-2-((1-(2- aminobenzo[d]oxazol- 5-yl)-7,8,9,10-...)
Show SMILES C\C=C(\O[C@@H](C)C(N)=O)/C=c1/nc(-c2ccc3oc(N)nc3c2)n2CCCCO/C=c/1\2 |r,t:31|
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Genentech, Inc.

US Patent




US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM272903
PNG
((S)-2-((2-(2- aminobenzo[d]oxazol- 5-yl)-3,4-dihyd...)
Show SMILES NC(=O)[C@@H](Nc1cc2OCCn3c(nc(c1)c23)-c1ccc2oc(N)nc2c1)C1CC1 |r|
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Genentech, Inc.

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US Patent US10065970 (2018)


BindingDB Entry DOI: 10.7270/Q27P91FB
More data for this
Ligand-Target Pair
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