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Compile Data Set for Download or QSAR

Found 519 hits with Last Name = 'timm' and Initial = 'd'   
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase


Bioorg Med Chem Lett 13: 4335-9 (2003)


BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16250
PNG
(CHEMBL290001 | N-(tert-butoxycarbonyl)-L-valyl-N-[...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C37H63N5O7S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-50-11)39-35(47)31(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25-,27+,28+,29+,30+,31+/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50429899
PNG
(CHEMBL2333416)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F
Show InChI InChI=1S/C8H7F4NO3S2/c9-3-5(11)8(18(13,15)16)6(12)4(10)7(3)17-2-1-14/h14H,1-2H2,(H2,13,15,16)
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3.5n/an/an/an/an/an/an/an/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 incubated for 15 mins by stop flow CO2 hydration assay


Bioorg Med Chem 21: 2093-106 (2013)


Article DOI: 10.1016/j.bmc.2013.01.008
BindingDB Entry DOI: 10.7270/Q2PV6MQK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50406452
PNG
(CHEMBL106848)
Show SMILES NS(=O)(=O)c1ccc(SCCO)cc1
Show InChI InChI=1S/C8H11NO3S2/c9-14(11,12)8-3-1-7(2-4-8)13-6-5-10/h1-4,10H,5-6H2,(H2,9,11,12)
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21n/an/an/an/an/an/an/an/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 incubated for 15 mins by stop flow CO2 hydration assay


Bioorg Med Chem 21: 2093-106 (2013)


Article DOI: 10.1016/j.bmc.2013.01.008
BindingDB Entry DOI: 10.7270/Q2PV6MQK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50010904
PNG
(6-Cyclohexyl-4-hydroxy-2-isopropyl-5-[2-(8-propyl-...)
Show SMILES CCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cccnc1)c1nnc2c(CCC)nc(cn12)-c1cccnc1)C(C)C
Show InChI InChI=1S/C40H56N8O3/c1-5-7-20-43-39(50)31(27(3)4)23-36(49)34(22-28-14-9-8-10-15-28)45-40(51)32(21-29-16-11-18-41-24-29)37-46-47-38-33(13-6-2)44-35(26-48(37)38)30-17-12-19-42-25-30/h11-12,16-19,24-28,31-32,34,36,49H,5-10,13-15,20-23H2,1-4H3,(H,43,50)(H,45,51)
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n/an/a 0.200n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2335-42 (1990)


BindingDB Entry DOI: 10.7270/Q2C8288F
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012937
PNG
(CHEMBL76697 | Less polar Epimer-6-Cyclohexyl-4-hyd...)
Show SMILES CCCc1nc(cn2c(nnc12)C(Cc1cccnc1)C(=O)NC(CC1CCCCC1)C(O)CC(C(C)C)C(=O)NCCN(C)C)-c1cccnc1
Show InChI InChI=1S/C40H57N9O3/c1-6-12-33-38-47-46-37(49(38)26-35(44-33)30-16-11-18-42-25-30)32(21-29-15-10-17-41-24-29)40(52)45-34(22-28-13-8-7-9-14-28)36(50)23-31(27(2)3)39(51)43-19-20-48(4)5/h10-11,15-18,24-28,31-32,34,36,50H,6-9,12-14,19-23H2,1-5H3,(H,43,51)(H,45,52)
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n/an/a 0.300n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2335-42 (1990)


BindingDB Entry DOI: 10.7270/Q2C8288F
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012938
PNG
(6-Cyclohexyl-4-hydroxy-2-isopropyl-5-[2-(8-propyl-...)
Show SMILES CCCc1nc(cn2c(nnc12)C(Cc1cccnc1)C(=O)NC(CC1CCCCC1)C(O)CC(C(C)C)C(=O)NCCCCO)-c1cccnc1
Show InChI InChI=1S/C40H56N8O4/c1-4-12-33-38-47-46-37(48(38)26-35(44-33)30-16-11-18-42-25-30)32(21-29-15-10-17-41-24-29)40(52)45-34(22-28-13-6-5-7-14-28)36(50)23-31(27(2)3)39(51)43-19-8-9-20-49/h10-11,15-18,24-28,31-32,34,36,49-50H,4-9,12-14,19-23H2,1-3H3,(H,43,51)(H,45,52)
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n/an/a 0.300n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2335-42 (1990)


BindingDB Entry DOI: 10.7270/Q2C8288F
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012946
PNG
(6-Cyclohexyl-4-hydroxy-2-isopropyl-5-[2-(8-propyl-...)
Show SMILES CCCc1nc(cn2c(nnc12)C(Cc1cccnc1)C(=O)NC(CC1CCCCC1)C(O)CC(C(C)C)C(=O)NCCN1CCOCC1)-c1cccnc1
Show InChI InChI=1S/C42H59N9O4/c1-4-10-35-40-49-48-39(51(40)28-37(46-35)32-14-9-16-44-27-32)34(23-31-13-8-15-43-26-31)42(54)47-36(24-30-11-6-5-7-12-30)38(52)25-33(29(2)3)41(53)45-17-18-50-19-21-55-22-20-50/h8-9,13-16,26-30,33-34,36,38,52H,4-7,10-12,17-25H2,1-3H3,(H,45,53)(H,47,54)
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n/an/a 0.400n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2335-42 (1990)


BindingDB Entry DOI: 10.7270/Q2C8288F
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012944
PNG
(6-Cyclohexyl-4-hydroxy-2-isopropyl-5-[2-(8-propyl-...)
Show SMILES CCCc1nc(cn2c(nnc12)C(Cc1cccnc1)C(=O)NC(CC1CCCCC1)C(O)CC(C(C)C)C(=O)NCCN1CCNCC1)-c1cccnc1
Show InChI InChI=1S/C42H60N10O3/c1-4-10-35-40-50-49-39(52(40)28-37(47-35)32-14-9-16-45-27-32)34(23-31-13-8-15-44-26-31)42(55)48-36(24-30-11-6-5-7-12-30)38(53)25-33(29(2)3)41(54)46-19-22-51-20-17-43-18-21-51/h8-9,13-16,26-30,33-34,36,38,43,53H,4-7,10-12,17-25H2,1-3H3,(H,46,54)(H,48,55)
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n/an/a 0.600n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2335-42 (1990)


BindingDB Entry DOI: 10.7270/Q2C8288F
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012939
PNG
(6-Cyclohexyl-4-hydroxy-2-isopropyl-5-[2-(8-propyl-...)
Show SMILES CCCc1nc(cn2c(nnc12)C(Cc1cccnc1)C(=O)NC(CC1CCCCC1)C(O)CC(C(C)C)C(=O)NCc1ccccn1)-c1cccnc1
Show InChI InChI=1S/C42H53N9O3/c1-4-12-35-40-50-49-39(51(40)27-37(47-35)31-16-11-19-44-25-31)34(21-30-15-10-18-43-24-30)42(54)48-36(22-29-13-6-5-7-14-29)38(52)23-33(28(2)3)41(53)46-26-32-17-8-9-20-45-32/h8-11,15-20,24-25,27-29,33-34,36,38,52H,4-7,12-14,21-23,26H2,1-3H3,(H,46,53)(H,48,54)
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n/an/a 0.600n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2335-42 (1990)


BindingDB Entry DOI: 10.7270/Q2C8288F
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012943
PNG
(6-Cyclohexyl-4-hydroxy-2-isopropyl-5-[2-(8-propyl-...)
Show SMILES CCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)Cc1nnc2c(CCC)nc(cn12)-c1cccnc1)C(C)C
Show InChI InChI=1S/C34H51N7O3/c1-5-7-17-36-34(44)26(23(3)4)19-30(42)28(18-24-13-9-8-10-14-24)38-32(43)20-31-39-40-33-27(12-6-2)37-29(22-41(31)33)25-15-11-16-35-21-25/h11,15-16,21-24,26,28,30,42H,5-10,12-14,17-20H2,1-4H3,(H,36,44)(H,38,43)
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n/an/a 2.70n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2335-42 (1990)


BindingDB Entry DOI: 10.7270/Q2C8288F
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50282045
PNG
(1-{3-[5-(3-Chloro-4-methoxy-phenyl)-tetrahydro-fur...)
Show SMILES COc1ccc(cc1Cl)C1CCC(OCCCn2c(C)nc3cnccc23)O1
Show InChI InChI=1S/C21H24ClN3O3/c1-14-24-17-13-23-9-8-18(17)25(14)10-3-11-27-21-7-6-19(28-21)15-4-5-20(26-2)16(22)12-15/h4-5,8-9,12-13,19,21H,3,6-7,10-11H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]PAF receptor binding to washed human platelet membranes determined in vitro


Bioorg Med Chem Lett 3: 1499-1504 (1993)


Article DOI: 10.1016/S0960-894X(00)80006-2
BindingDB Entry DOI: 10.7270/Q2CC115V
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM15471
PNG
(4-[(1-{[2-oxo-2-(thiophen-3-yl)ethyl]amino}cyclope...)
Show SMILES NC(=O)c1ccc(OCC2(CCCC2)NCC(=O)c2ccsc2)cc1
Show InChI InChI=1S/C19H22N2O3S/c20-18(23)14-3-5-16(6-4-14)24-13-19(8-1-2-9-19)21-11-17(22)15-7-10-25-12-15/h3-7,10,12,21H,1-2,8-9,11,13H2,(H2,20,23)
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n/an/a 5n/an/an/an/a7.522



Lilly Research Laboratories



Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...


Bioorg Med Chem Lett 17: 1765-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.074
BindingDB Entry DOI: 10.7270/Q247483F
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50282044
PNG
(1-{3-[5-(3,4-Dichloro-phenyl)-tetrahydro-furan-2-y...)
Show SMILES Cc1nc2cnccc2n1CCCOC1CCC(O1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H21Cl2N3O2/c1-13-24-17-12-23-8-7-18(17)25(13)9-2-10-26-20-6-5-19(27-20)14-3-4-15(21)16(22)11-14/h3-4,7-8,11-12,19-20H,2,5-6,9-10H2,1H3
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]PAF receptor binding to washed human platelet membranes determined in vitro


Bioorg Med Chem Lett 3: 1499-1504 (1993)


Article DOI: 10.1016/S0960-894X(00)80006-2
BindingDB Entry DOI: 10.7270/Q2CC115V
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50282036
PNG
(1-{3-[(2S,5R)-5-(3,4-Dimethoxy-phenyl)-tetrahydro-...)
Show SMILES COc1ccc(cc1OC)[C@H]1CC[C@@H](OCCCn2c(C)nc3cnccc23)O1
Show InChI InChI=1S/C22H27N3O4/c1-15-24-17-14-23-10-9-18(17)25(15)11-4-12-28-22-8-7-19(29-22)16-5-6-20(26-2)21(13-16)27-3/h5-6,9-10,13-14,19,22H,4,7-8,11-12H2,1-3H3/t19-,22+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]PAF receptor binding to washed human platelet membranes determined in vitro


Bioorg Med Chem Lett 3: 1499-1504 (1993)


Article DOI: 10.1016/S0960-894X(00)80006-2
BindingDB Entry DOI: 10.7270/Q2CC115V
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50282042
PNG
(1-{3-[5-(4-Fluoro-phenyl)-tetrahydro-furan-2-yloxy...)
Show SMILES Cc1nc2cnccc2n1CCCOC1CCC(O1)c1ccc(F)cc1
Show InChI InChI=1S/C20H22FN3O2/c1-14-23-17-13-22-10-9-18(17)24(14)11-2-12-25-20-8-7-19(26-20)15-3-5-16(21)6-4-15/h3-6,9-10,13,19-20H,2,7-8,11-12H2,1H3
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]PAF receptor binding to washed human platelet membranes determined in vitro


Bioorg Med Chem Lett 3: 1499-1504 (1993)


Article DOI: 10.1016/S0960-894X(00)80006-2
BindingDB Entry DOI: 10.7270/Q2CC115V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012937
PNG
(CHEMBL76697 | Less polar Epimer-6-Cyclohexyl-4-hyd...)
Show SMILES CCCc1nc(cn2c(nnc12)C(Cc1cccnc1)C(=O)NC(CC1CCCCC1)C(O)CC(C(C)C)C(=O)NCCN(C)C)-c1cccnc1
Show InChI InChI=1S/C40H57N9O3/c1-6-12-33-38-47-46-37(49(38)26-35(44-33)30-16-11-18-42-25-30)32(21-29-15-10-17-41-24-29)40(52)45-34(22-28-13-8-7-9-14-28)36(50)23-31(27(2)3)39(51)43-19-20-48(4)5/h10-11,15-18,24-28,31-32,34,36,50H,6-9,12-14,19-23H2,1-5H3,(H,43,51)(H,45,52)
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n/an/a 8.60n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2335-42 (1990)


BindingDB Entry DOI: 10.7270/Q2C8288F
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50282037
PNG
(1-{3-[5-(4-Bromo-phenyl)-tetrahydro-furan-2-yloxy]...)
Show SMILES Cc1nc2cnccc2n1CCCOC1CCC(O1)c1ccc(Br)cc1
Show InChI InChI=1S/C20H22BrN3O2/c1-14-23-17-13-22-10-9-18(17)24(14)11-2-12-25-20-8-7-19(26-20)15-3-5-16(21)6-4-15/h3-6,9-10,13,19-20H,2,7-8,11-12H2,1H3
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]PAF receptor binding to washed human platelet membranes determined in vitro


Bioorg Med Chem Lett 3: 1499-1504 (1993)


Article DOI: 10.1016/S0960-894X(00)80006-2
BindingDB Entry DOI: 10.7270/Q2CC115V
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50429899
PNG
(CHEMBL2333416)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F
Show InChI InChI=1S/C8H7F4NO3S2/c9-3-5(11)8(18(13,15)16)6(12)4(10)7(3)17-2-1-14/h14H,1-2H2,(H2,13,15,16)
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n/an/a 10n/an/an/an/an/an/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 incubated for 15 mins by stop flow CO2 hydration assay


Bioorg Med Chem 21: 2093-106 (2013)


Article DOI: 10.1016/j.bmc.2013.01.008
BindingDB Entry DOI: 10.7270/Q2PV6MQK
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM81972
PNG
((S)-(+)-ALPHA-METHYL-1H-IMIDAZOLE-4-ETHANAMINE DIH...)
Show SMILES C[C@H](N)Cc1cnc[nH]1 |r|
Show InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]PAF receptor binding to washed human platelet membranes determined in vitro


Bioorg Med Chem Lett 3: 1499-1504 (1993)


Article DOI: 10.1016/S0960-894X(00)80006-2
BindingDB Entry DOI: 10.7270/Q2CC115V
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50282036
PNG
(1-{3-[(2S,5R)-5-(3,4-Dimethoxy-phenyl)-tetrahydro-...)
Show SMILES COc1ccc(cc1OC)[C@H]1CC[C@@H](OCCCn2c(C)nc3cnccc23)O1
Show InChI InChI=1S/C22H27N3O4/c1-15-24-17-14-23-10-9-18(17)25(15)11-4-12-28-22-8-7-19(29-22)16-5-6-20(26-2)21(13-16)27-3/h5-6,9-10,13-14,19,22H,4,7-8,11-12H2,1-3H3/t19-,22+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 3: 1499-1504 (1993)


Article DOI: 10.1016/S0960-894X(00)80006-2
BindingDB Entry DOI: 10.7270/Q2CC115V
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50282032
PNG
(2-Methyl-1-{3-[5-(3,4,5-trimethoxy-phenyl)-tetrahy...)
Show SMILES COc1cc(cc(OC)c1OC)C1CCC(OCCCn2c(C)nc3cnccc23)O1
Show InChI InChI=1S/C23H29N3O5/c1-15-25-17-14-24-9-8-18(17)26(15)10-5-11-30-22-7-6-19(31-22)16-12-20(27-2)23(29-4)21(13-16)28-3/h8-9,12-14,19,22H,5-7,10-11H2,1-4H3
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]PAF receptor binding to washed human platelet membranes determined in vitro


Bioorg Med Chem Lett 3: 1499-1504 (1993)


Article DOI: 10.1016/S0960-894X(00)80006-2
BindingDB Entry DOI: 10.7270/Q2CC115V
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50282038
PNG
(1-{3-[(2S,5S)-5-(3,4-Dimethoxy-phenyl)-tetrahydro-...)
Show SMILES COc1ccc(cc1OC)[C@@H]1CC[C@@H](OCCCn2c(C)nc3cnccc23)O1
Show InChI InChI=1S/C22H27N3O4/c1-15-24-17-14-23-10-9-18(17)25(15)11-4-12-28-22-8-7-19(29-22)16-5-6-20(26-2)21(13-16)27-3/h5-6,9-10,13-14,19,22H,4,7-8,11-12H2,1-3H3/t19-,22-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]PAF receptor binding to washed human platelet membranes determined in vitro


Bioorg Med Chem Lett 3: 1499-1504 (1993)


Article DOI: 10.1016/S0960-894X(00)80006-2
BindingDB Entry DOI: 10.7270/Q2CC115V
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM6683
PNG
(aminoimidazo[1,2-a]pyridine deriv. 18 | {2-amino-6...)
Show SMILES Nc1nc2ccc(cn2c1C(=S)c1c(F)cccc1F)C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C21H11F4N3OS/c22-11-3-1-4-12(23)16(11)19(29)10-7-8-15-27-21(26)18(28(15)9-10)20(30)17-13(24)5-2-6-14(17)25/h1-9H,26H2
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n/an/a 26n/an/an/an/a7.022



Avenida de la Industria



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012941
PNG
(6-Cyclohexyl-4-hydroxy-2-isopropyl-5-[2-(8-propyl-...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)C(CC1CCCCC1)NC(=O)Cc1nnc2c(CCC)nc(cn12)-c1cccnc1)C(C)C
Show InChI InChI=1S/C34H51N7O3/c1-5-7-17-36-34(44)26(23(3)4)19-30(42)28(18-24-13-9-8-10-14-24)38-32(43)20-31-39-40-33-27(12-6-2)37-29(22-41(31)33)25-15-11-16-35-21-25/h11,15-16,21-24,26,28,30,42H,5-10,12-14,17-20H2,1-4H3,(H,36,44)(H,38,43)/t26-,28?,30?/m0/s1
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n/an/a 26n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2335-42 (1990)


BindingDB Entry DOI: 10.7270/Q2C8288F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50137678
PNG
(CHEMBL312277 | [(S)-1-((S)-1-{(3S,4S)-1-Benzyl-4-[...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C40H61N5O7S/c1-25(2)33(37(49)41-24-29-18-14-11-15-19-29)44-35(47)27(5)22-32(46)31(23-28-16-12-10-13-17-28)43-36(48)30(20-21-53-9)42-38(50)34(26(3)4)45-39(51)52-40(6,7)8/h10-19,25-27,30-34,46H,20-24H2,1-9H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,45,51)/t27-,30+,31+,32+,33+,34+/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM6684
PNG
(aminoimidazo[1,2-a]pyridine deriv. 20 | {2-amino-6...)
Show SMILES COc1cc(F)c(C(=S)c2c(N)nc3ccc(cn23)C(=O)c2c(F)cccc2F)c(F)c1
Show InChI InChI=1S/C22H13F4N3O2S/c1-31-11-7-14(25)18(15(26)8-11)21(32)19-22(27)28-16-6-5-10(9-29(16)19)20(30)17-12(23)3-2-4-13(17)24/h2-9H,27H2,1H3
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n/an/a 29n/an/an/an/a7.022



Avenida de la Industria



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012940
PNG
(6-Cyclohexyl-4-hydroxy-5-[2-(8-isobutyl-6-phenyl-[...)
Show SMILES CCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)Cc1nnc2c(CC(C)C)nc(cn12)-c1ccccc1)C(C)C
Show InChI InChI=1S/C36H54N6O3/c1-6-7-18-37-36(45)28(25(4)5)21-32(43)29(20-26-14-10-8-11-15-26)39-34(44)22-33-40-41-35-30(19-24(2)3)38-31(23-42(33)35)27-16-12-9-13-17-27/h9,12-13,16-17,23-26,28-29,32,43H,6-8,10-11,14-15,18-22H2,1-5H3,(H,37,45)(H,39,44)
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n/an/a 30n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2335-42 (1990)


BindingDB Entry DOI: 10.7270/Q2C8288F
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM6687
PNG
(6-[(2-chloro-6-fluorophenyl)carbonyl]-3-[(2,6-difl...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cccc1F)C(=O)c1c(F)cccc1Cl
Show InChI InChI=1S/C21H11ClF3N3O2/c22-11-3-1-4-12(23)16(11)19(29)10-7-8-15-27-21(26)18(28(15)9-10)20(30)17-13(24)5-2-6-14(17)25/h1-9H,26H2
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n/an/a 33n/an/an/an/a7.022



Avenida de la Industria



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50366891
PNG
(CHEMBL1790644)
Show SMILES CC[C@H](C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C33H49N5O6/c1-7-21(4)29(40)33(44)36-23(6)31(42)37-26(18-24-11-9-8-10-12-24)27(39)17-22(5)30(41)38-28(20(2)3)32(43)35-19-25-13-15-34-16-14-25/h8-16,20-23,26-29,39-40H,7,17-19H2,1-6H3,(H,35,43)(H,36,44)(H,37,42)(H,38,41)/t21-,22+,23-,26-,27-,28-,29-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells


Bioorg Med Chem Lett 14: 245-50 (2003)


BindingDB Entry DOI: 10.7270/Q2H41S0J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50137699
PNG
((S)-4-(S)-Hydroxy-5-[(S)-2-((S)-2-hydroxy-3-methyl...)
Show SMILES CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C33H48N4O6/c1-20(2)28(32(42)34-19-25-15-11-8-12-16-25)37-30(40)22(5)17-27(38)26(18-24-13-9-7-10-14-24)36-31(41)23(6)35-33(43)29(39)21(3)4/h7-16,20-23,26-29,38-39H,17-19H2,1-6H3,(H,34,42)(H,35,43)(H,36,41)(H,37,40)/t22-,23+,26+,27+,28+,29+/m1/s1
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n/an/a 37n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells


Bioorg Med Chem Lett 14: 245-50 (2003)


BindingDB Entry DOI: 10.7270/Q2H41S0J
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM15465
PNG
(4-[(3R)-3-{[2-(3,4-difluorophenyl)-2-oxoethyl]amin...)
Show SMILES C[C@H](CCc1ccc(cc1)C(N)=O)NCC(=O)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C19H20F2N2O2/c1-12(2-3-13-4-6-14(7-5-13)19(22)25)23-11-18(24)15-8-9-16(20)17(21)10-15/h4-10,12,23H,2-3,11H2,1H3,(H2,22,25)/t12-/m1/s1
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Lilly Research Laboratories



Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...


Bioorg Med Chem Lett 17: 1765-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.074
BindingDB Entry DOI: 10.7270/Q247483F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50137686
PNG
(CHEMBL78781 | {(S)-1-[(S)-1-((2S,4S)-1-Benzyl-2-hy...)
Show SMILES CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C37H56N6O7/c1-9-13-28(42-36(49)50-37(6,7)8)34(47)40-25(5)33(46)41-29(21-26-14-11-10-12-15-26)30(44)20-24(4)32(45)43-31(23(2)3)35(48)39-22-27-16-18-38-19-17-27/h10-12,14-19,23-25,28-31,44H,9,13,20-22H2,1-8H3,(H,39,48)(H,40,47)(H,41,46)(H,42,49)(H,43,45)/t24-,25+,28+,29+,30+,31+/m1/s1
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n/an/a 41n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012942
PNG
(6-Cyclohexyl-4-hydroxy-2-isopropyl-5-[2-(8-propyl-...)
Show SMILES CCCCN(C)C(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cccnc1)c1nnc2c(CCC)nc(cn12)-c1cccnc1)C(C)C
Show InChI InChI=1S/C41H58N8O3/c1-6-8-21-48(5)41(52)32(28(3)4)24-37(50)35(23-29-15-10-9-11-16-29)45-40(51)33(22-30-17-12-19-42-25-30)38-46-47-39-34(14-7-2)44-36(27-49(38)39)31-18-13-20-43-26-31/h12-13,17-20,25-29,32-33,35,37,50H,6-11,14-16,21-24H2,1-5H3,(H,45,51)
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n/an/a 41n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2335-42 (1990)


BindingDB Entry DOI: 10.7270/Q2C8288F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50366890
PNG
(CHEMBL1790594)
Show SMILES CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C38H58N6O7/c1-10-24(4)32(44-37(50)51-38(7,8)9)36(49)41-26(6)34(47)42-29(21-27-14-12-11-13-15-27)30(45)20-25(5)33(46)43-31(23(2)3)35(48)40-22-28-16-18-39-19-17-28/h11-19,23-26,29-32,45H,10,20-22H2,1-9H3,(H,40,48)(H,41,49)(H,42,47)(H,43,46)(H,44,50)/t24-,25-,26+,29+,30+,31+,32+/m1/s1
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n/an/a 42n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50137681
PNG
(CHEMBL81490 | {(S)-1-[(S)-1-((2S,4S)-1-Benzyl-2-hy...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(F)F)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C36H52F2N6O7/c1-21(2)30(34(49)40-20-25-13-15-39-16-14-25)44-31(46)22(3)17-28(45)26(18-24-11-9-8-10-12-24)42-32(47)23(4)41-33(48)27(19-29(37)38)43-35(50)51-36(5,6)7/h8-16,21-23,26-30,45H,17-20H2,1-7H3,(H,40,49)(H,41,48)(H,42,47)(H,43,50)(H,44,46)/t22-,23+,26+,27+,28+,30+/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50137708
PNG
((S)-5-[(S)-5,5-Difluoro-2-((2S,3S)-2-hydroxy-3-met...)
Show SMILES CC[C@H](C)[C@H](O)C(=O)N[C@@H](CCC(F)F)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCC(F)F)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C37H53F4N5O6/c1-5-23(4)33(48)37(52)44-27(12-14-31(40)41)35(50)45-28(19-24-9-7-6-8-10-24)29(47)20-26(11-13-30(38)39)34(49)46-32(22(2)3)36(51)43-21-25-15-17-42-18-16-25/h6-10,15-18,22-23,26-33,47-48H,5,11-14,19-21H2,1-4H3,(H,43,51)(H,44,52)(H,45,50)(H,46,49)/t23-,26+,27-,28-,29-,32-,33-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells


Bioorg Med Chem Lett 14: 245-50 (2003)


BindingDB Entry DOI: 10.7270/Q2H41S0J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50136343
PNG
(CHEMBL137755 | Glu-Val-Asn-statine-Val-Ala-Glu-Phe)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C44H69N9O15/c1-21(2)17-28(49-41(64)29(19-32(46)55)50-43(66)37(23(5)6)53-39(62)26(45)13-15-34(57)58)31(54)20-33(56)52-36(22(3)4)42(65)47-24(7)38(61)48-27(14-16-35(59)60)40(63)51-30(44(67)68)18-25-11-9-8-10-12-25/h8-12,21-24,26-31,36-37,54H,13-20,45H2,1-7H3,(H2,46,55)(H,47,65)(H,48,61)(H,49,64)(H,50,66)(H,51,63)(H,52,56)(H,53,62)(H,57,58)(H,59,60)(H,67,68)/t24-,26-,27-,28-,29-,30-,31-,36-,37-/m0/s1
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n/an/a 46n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase


Bioorg Med Chem Lett 13: 4335-9 (2003)


BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM6686
PNG
(4-({2-amino-6-[(2,6-dichlorophenyl)carbonyl]imidaz...)
Show SMILES NC(=O)c1cc(F)c(C(=O)c2c(N)nc3ccc(cn23)C(=O)c2c(Cl)cccc2Cl)c(F)c1
Show InChI InChI=1S/C22H12Cl2F2N4O3/c23-11-2-1-3-12(24)16(11)19(31)9-4-5-15-29-21(27)18(30(15)8-9)20(32)17-13(25)6-10(22(28)33)7-14(17)26/h1-8H,27H2,(H2,28,33)
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n/an/a 46n/an/an/an/a7.022



Avenida de la Industria



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50137691
PNG
((S)-5-{(S)-2-[(S)-2-((S)-2-Amino-4-carboxy-butyryl...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O)C(C)(C)O
Show InChI InChI=1S/C46H72N8O15/c1-24(2)38(54-41(63)29(47)16-18-36(57)58)44(66)52-32(23-35(48)56)43(65)51-31(20-26-12-8-6-9-13-26)34(55)22-28(46(4,5)69)40(62)49-25(3)39(61)50-30(17-19-37(59)60)42(64)53-33(45(67)68)21-27-14-10-7-11-15-27/h7,10-11,14-15,24-26,28-34,38,55,69H,6,8-9,12-13,16-23,47H2,1-5H3,(H2,48,56)(H,49,62)(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,63)(H,57,58)(H,59,60)(H,67,68)/t25-,28-,29+,30-,31+,32+,33-,34+,38+/m1/s1
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n/an/a 49n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM6702
PNG
(4-({2-amino-6-[(2,6-dichlorophenyl)carbonyl]imidaz...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cc(O)cc1F)C(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C21H11Cl2F2N3O3/c22-11-2-1-3-12(23)16(11)19(30)9-4-5-15-27-21(26)18(28(15)8-9)20(31)17-13(24)6-10(29)7-14(17)25/h1-8,29H,26H2
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n/an/a 52n/an/an/an/an/a25



Avenida de la Industria



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM6689
PNG
((2E)-3-{2-amino-3-[(2,6-difluorophenyl)carbonyl]im...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cccc1F)C(=C/C#N)\c1c(F)cccc1F
Show InChI InChI=1S/C23H12F4N4O/c24-14-3-1-4-15(25)19(14)13(9-10-28)12-7-8-18-30-23(29)21(31(18)11-12)22(32)20-16(26)5-2-6-17(20)27/h1-9,11H,29H2/b13-9+
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n/an/a 53n/an/an/an/an/a25



Avenida de la Industria



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM6697
PNG
(6-[(2,6-dichlorophenyl)carbonyl]-3-[(2,6-difluorop...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cccc1F)C(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C21H11Cl2F2N3O2/c22-11-3-1-4-12(23)16(11)19(29)10-7-8-15-27-21(26)18(28(15)9-10)20(30)17-13(24)5-2-6-14(17)25/h1-9H,26H2
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n/an/a 53n/an/an/an/an/a25



Avenida de la Industria



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM6677
PNG
(3,6-bis[(2,6-difluorophenyl)carbonyl]imidazo[1,2-a...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cccc1F)C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C21H11F4N3O2/c22-11-3-1-4-12(23)16(11)19(29)10-7-8-15-27-21(26)18(28(15)9-10)20(30)17-13(24)5-2-6-14(17)25/h1-9H,26H2
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n/an/a 57n/an/an/an/an/a25



Avenida de la Industria



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50136347
PNG
(CHEMBL335837 | Glu-Val-Met-statine-Val-Ala-Glu-Phe)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C45H72N8O14S/c1-23(2)20-31(50-42(63)30(18-19-68-8)49-44(65)38(25(5)6)53-40(61)28(46)14-16-35(56)57)33(54)22-34(55)52-37(24(3)4)43(64)47-26(7)39(60)48-29(15-17-36(58)59)41(62)51-32(45(66)67)21-27-12-10-9-11-13-27/h9-13,23-26,28-33,37-38,54H,14-22,46H2,1-8H3,(H,47,64)(H,48,60)(H,49,65)(H,50,63)(H,51,62)(H,52,55)(H,53,61)(H,56,57)(H,58,59)(H,66,67)/t26-,28-,29-,30-,31-,32-,33-,37-,38-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase


Bioorg Med Chem Lett 13: 4335-9 (2003)


BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50137693
PNG
(CHEMBL81037 | {(S)-1-[(S)-1-((2S,4S)-1-Benzyl-2-hy...)
Show SMILES CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C39H60N6O7S/c1-9-13-29(44-38(51)52-39(5,6)7)35(48)42-30(18-21-53-8)36(49)43-31(23-27-14-11-10-12-15-27)32(46)22-26(4)34(47)45-33(25(2)3)37(50)41-24-28-16-19-40-20-17-28/h10-12,14-17,19-20,25-26,29-33,46H,9,13,18,21-24H2,1-8H3,(H,41,50)(H,42,48)(H,43,49)(H,44,51)(H,45,47)/t26-,29+,30+,31+,32+,33+/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50406452
PNG
(CHEMBL106848)
Show SMILES NS(=O)(=O)c1ccc(SCCO)cc1
Show InChI InChI=1S/C8H11NO3S2/c9-14(11,12)8-3-1-7(2-4-8)13-6-5-10/h1-4,10H,5-6H2,(H2,9,11,12)
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n/an/a 60n/an/an/an/an/an/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 incubated for 15 mins by stop flow CO2 hydration assay


Bioorg Med Chem 21: 2093-106 (2013)


Article DOI: 10.1016/j.bmc.2013.01.008
BindingDB Entry DOI: 10.7270/Q2PV6MQK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50137697
PNG
((S)-2-Ethyl-4-(S)-hydroxy-5-[(S)-2-((S)-2-hydroxy-...)
Show SMILES CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](O)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)c1ccccc1
Show InChI InChI=1S/C35H52N4O6/c1-8-26(33(43)39-30(21(2)3)34(44)36-23(6)27-17-13-10-14-18-27)20-29(40)28(19-25-15-11-9-12-16-25)38-32(42)24(7)37-35(45)31(41)22(4)5/h9-18,21-24,26,28-31,40-41H,8,19-20H2,1-7H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)/t23-,24-,26+,28-,29-,30-,31-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells


Bioorg Med Chem Lett 14: 245-50 (2003)


BindingDB Entry DOI: 10.7270/Q2H41S0J
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM6688
PNG
(3-[(2,6-difluorophenyl)carbonyl]-6-[1-(2,6-difluor...)
Show SMILES Nc1nc2ccc(cn2c1C(=O)c1c(F)cccc1F)C(=C)c1c(F)cccc1F
Show InChI InChI=1S/C22H13F4N3O/c1-11(18-13(23)4-2-5-14(18)24)12-8-9-17-28-22(27)20(29(17)10-12)21(30)19-15(25)6-3-7-16(19)26/h2-10H,1,27H2
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n/an/a 63n/an/an/an/a7.022



Avenida de la Industria



Assay Description
In vitro CDK assay using purified enzyme, was incubated at room temperature with substrate, and test compounds in the presence of ATP/[gamma-33P]ATP....


Bioorg Med Chem Lett 14: 6095-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q2ZP44BV
More data for this
Ligand-Target Pair
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