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Compile Data Set for Download or QSAR

Found 723 hits with Last Name = 'vazquez' and Initial = 'ml'   
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)
BDBM50036257
PNG
(((S)-1-{(1S,2R)-3-[Benzenesulfonyl-(3-methyl-butyl...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccn1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C32H41N5O7S/c1-23(2)16-18-37(45(42,43)26-14-7-4-8-15-26)21-29(38)27(19-24-11-5-3-6-12-24)35-31(40)28(20-30(33)39)36-32(41)44-22-25-13-9-10-17-34-25/h3-15,17,23,27-29,38H,16,18-22H2,1-2H3,(H2,33,39)(H,35,40)(H,36,41)/t27-,28-,29+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036261
PNG
((S)-N*1*-{(1S,2R)-3-[Benzenesulfonyl-(3-methyl-but...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C35H41N5O6S/c1-24(2)19-20-40(47(45,46)27-14-7-4-8-15-27)23-32(41)30(21-25-11-5-3-6-12-25)38-35(44)31(22-33(36)42)39-34(43)29-18-17-26-13-9-10-16-28(26)37-29/h3-18,24,30-32,41H,19-23H2,1-2H3,(H2,36,42)(H,38,44)(H,39,43)/t30-,31-,32+/m0/s1
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1n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined in vitro


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036251
PNG
(CHEMBL141265 | [(1S,2R)-3-(Benzenesulfonyl-isobuty...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H34N2O5S/c1-22(2)19-30(36(33,34)25-16-10-5-11-17-25)20-27(31)26(18-23-12-6-3-7-13-23)29-28(32)35-21-24-14-8-4-9-15-24/h3-17,22,26-27,31H,18-21H2,1-2H3,(H,29,32)/t26-,27+/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined in vitro


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036252
PNG
(CHEMBL347671 | {(1S,2R)-1-Benzyl-3-[(4-chloro-benz...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C29H35ClN2O5S/c1-22(2)17-18-32(38(35,36)26-15-13-25(30)14-16-26)20-28(33)27(19-23-9-5-3-6-10-23)31-29(34)37-21-24-11-7-4-8-12-24/h3-16,22,27-28,33H,17-21H2,1-2H3,(H,31,34)/t27-,28+/m0/s1
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4.10n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036262
PNG
(CHEMBL348282 | [(1S,2R)-3-(Benzenesulfonyl-cyclohe...)
Show SMILES O[C@H](CN(CC1CCCCC1)S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H38N2O5S/c34-30(23-33(22-26-15-7-2-8-16-26)39(36,37)28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)32-31(35)38-24-27-17-9-3-10-18-27/h1,3-6,9-14,17-20,26,29-30,34H,2,7-8,15-16,21-24H2,(H,32,35)/t29-,30+/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036253
PNG
(CHEMBL347431 | {(1S,2R)-3-[Benzenesulfonyl-(3-meth...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H36N2O5S/c1-23(2)18-19-31(37(34,35)26-16-10-5-11-17-26)21-28(32)27(20-24-12-6-3-7-13-24)30-29(33)36-22-25-14-8-4-9-15-25/h3-17,23,27-28,32H,18-22H2,1-2H3,(H,30,33)/t27-,28+/m0/s1
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10n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined in vitro.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036259
PNG
((S)-N*1*-{(1S,2R)-1-Benzyl-2-hydroxy-3-[methanesul...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(C)(=O)=O
Show InChI InChI=1S/C30H39N5O6S/c1-20(2)15-16-35(42(3,40)41)19-27(36)25(17-21-9-5-4-6-10-21)33-30(39)26(18-28(31)37)34-29(38)24-14-13-22-11-7-8-12-23(22)32-24/h4-14,20,25-27,36H,15-19H2,1-3H3,(H2,31,37)(H,33,39)(H,34,38)/t25-,26-,27+/m0/s1
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13n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined in vitro


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036258
PNG
(((S)-1-{(1S,2R)-1-Benzyl-2-hydroxy-3-[methanesulfo...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C28H40N4O7S/c1-20(2)14-15-32(40(3,37)38)18-25(33)23(16-21-10-6-4-7-11-21)30-27(35)24(17-26(29)34)31-28(36)39-19-22-12-8-5-9-13-22/h4-13,20,23-25,33H,14-19H2,1-3H3,(H2,29,34)(H,30,35)(H,31,36)/t23-,24-,25+/m0/s1
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57n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036260
PNG
(CHEMBL156424 | {(1S,2R)-1-Benzyl-3-[(3-chloro-benz...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C29H35ClN2O5S/c1-22(2)16-17-32(38(35,36)26-15-9-14-25(30)19-26)20-28(33)27(18-23-10-5-3-6-11-23)31-29(34)37-21-24-12-7-4-8-13-24/h3-15,19,22,27-28,33H,16-18,20-21H2,1-2H3,(H,31,34)/t27-,28+/m0/s1
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61n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036255
PNG
(CHEMBL154197 | [(1S,2R)-3-(Benzenesulfonyl-benzyl-...)
Show SMILES O[C@H](CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H32N2O5S/c34-30(23-33(22-26-15-7-2-8-16-26)39(36,37)28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)32-31(35)38-24-27-17-9-3-10-18-27/h1-20,29-30,34H,21-24H2,(H,32,35)/t29-,30+/m0/s1
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125n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036254
PNG
(CHEMBL155051 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(3-m...)
Show SMILES CCCS(=O)(=O)N(CCC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H38N2O5S/c1-4-17-34(31,32)28(16-15-21(2)3)19-25(29)24(18-22-11-7-5-8-12-22)27-26(30)33-20-23-13-9-6-10-14-23/h5-14,21,24-25,29H,4,15-20H2,1-3H3,(H,27,30)/t24-,25+/m0/s1
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128n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036264
PNG
(CHEMBL154600 | {(1S,2R)-1-Benzyl-3-[(2-chloro-benz...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C29H35ClN2O5S/c1-22(2)17-18-32(38(35,36)28-16-10-9-15-25(28)30)20-27(33)26(19-23-11-5-3-6-12-23)31-29(34)37-21-24-13-7-4-8-14-24/h3-16,22,26-27,33H,17-21H2,1-2H3,(H,31,34)/t26-,27+/m0/s1
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227n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036263
PNG
(CHEMBL154638 | {(1S,2S)-3-[Benzenesulfonyl-(3-meth...)
Show SMILES CC(C)CCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H36N2O5S/c1-23(2)18-19-31(37(34,35)26-16-10-5-11-17-26)21-28(32)27(20-24-12-6-3-7-13-24)30-29(33)36-22-25-14-8-4-9-15-25/h3-17,23,27-28,32H,18-22H2,1-2H3,(H,30,33)/t27-,28-/m0/s1
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295n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036256
PNG
(CHEMBL154798 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[meth...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C24H34N2O5S/c1-19(2)14-15-26(32(3,29)30)17-23(27)22(16-20-10-6-4-7-11-20)25-24(28)31-18-21-12-8-5-9-13-21/h4-13,19,22-23,27H,14-18H2,1-3H3,(H,25,28)/t22-,23+/m0/s1
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1.87E+3n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM7167
PNG
(3-(4-sulfamoylphenyl)-3,4,10,11-tetraazatricyclo[7...)
Show SMILES NC(=O)c1nn(-c2ccc(cc2)S(N)(=O)=O)c2c1ccc1[nH]ncc21
Show InChI InChI=1S/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7H,(H2,16,22)(H,18,19)(H2,17,23,24)
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n/an/a 0.300n/an/an/an/a7.422



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.023
BindingDB Entry DOI: 10.7270/Q2N58JKH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189904
PNG
(US10227346, Example 29 | US9670201, 29 (S)-3-cyano...)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)[C@@H]2CCCS2)c2c(c(NC(=O)c3cccc(c3)C#N)cnc12)C(F)(F)F |r|
Show InChI InChI=1/C27H26F3N5O2S/c1-34-15-19(17-7-9-35(10-8-17)26(37)21-6-3-11-38-21)22-23(27(28,29)30)20(14-32-24(22)34)33-25(36)18-5-2-4-16(12-18)13-31/h2,4-5,12,14-15,17,21H,3,6-11H2,1H3,(H,33,36)/t21-/s2
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n/an/a 0.900n/an/an/an/an/an/a



Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM7177
PNG
(3-(4-methanesulfonylphenyl)-3,4,10,11-tetraazatric...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(C(N)=O)c2ccc3[nH]ncc3c12
Show InChI InChI=1S/C16H13N5O3S/c1-25(23,24)10-4-2-9(3-5-10)21-15-11(14(20-21)16(17)22)6-7-13-12(15)8-18-19-13/h2-8H,1H3,(H2,17,22)(H,18,19)
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n/an/a 1n/an/an/an/a7.422



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.023
BindingDB Entry DOI: 10.7270/Q2N58JKH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50227631
PNG
(2-(6-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)iso...)
Show SMILES Clc1ccc2c3[nH]c(nc3c3ccccc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA


Bioorg Med Chem Lett 23: 907-11 (2013)


Article DOI: 10.1016/j.bmcl.2012.10.040
BindingDB Entry DOI: 10.7270/Q2Z3210H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159770
PNG
(US9035074, 21)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CCC(CC1)c1cc[nH]n1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-7.52,1.48,;-6.19,.71,;-4.86,1.48,;-4.46,2.97,;-2.97,2.57,;-3.37,1.09,;-1.64,3.34,;-.3,2.57,;-1.07,1.24,;.47,3.91,;1.03,1.8,;1.03,.26,;2.36,-.51,;3.7,.26,;3.7,1.8,;2.36,2.57,;5.03,-.51,;6.28,.4,;7.52,-.51,;7.05,-1.97,;5.51,-1.97,;-6.19,-.83,;-7.52,-1.6,;-7.52,-3.14,;-6.19,-3.91,;-4.86,-3.14,;-3.39,-3.61,;-2.49,-2.37,;-3.39,-1.12,;-4.86,-1.6,)|
Show InChI InChI=1/C19H26N8O2S/c1-26(19-16-2-6-20-18(16)21-12-22-19)15-10-14(11-15)25-30(28,29)27-8-4-13(5-9-27)17-3-7-23-24-17/h2-3,6-7,12-15,25H,4-5,8-11H2,1H3,(H,23,24)(H,20,21,22)/t14-,15+
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US Patent
n/an/a 1n/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)


BindingDB Entry DOI: 10.7270/Q26H4G56
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM190325
PNG
(US10227346, Example 81 | US9670201, 81 3-cyano-N-(...)
Show SMILES C[C@H]1CN(CC[C@H]1c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F)C(=O)C1CCCC1 |r|
Show InChI InChI=1/C29H30F3N5O2/c1-17-15-37(28(39)19-7-3-4-8-19)11-10-21(17)22-16-36(2)26-24(22)25(29(30,31)32)23(14-34-26)35-27(38)20-9-5-6-18(12-20)13-33/h5-6,9,12,14,16-17,19,21H,3-4,7-8,10-11,15H2,1-2H3,(H,35,38)/t17-,21+/s2
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n/an/a 1.20n/an/an/an/an/an/a



Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036261
PNG
((S)-N*1*-{(1S,2R)-3-[Benzenesulfonyl-(3-methyl-but...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C35H41N5O6S/c1-24(2)19-20-40(47(45,46)27-14-7-4-8-15-27)23-32(41)30(21-25-11-5-3-6-12-25)38-35(44)31(22-33(36)42)39-34(43)29-18-17-26-13-9-10-16-28(26)37-29/h3-18,24,30-32,41H,19-23H2,1-2H3,(H2,36,42)(H,38,44)(H,39,43)/t30-,31-,32+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit HIV-1 protease was determined using spectrofluorometric assay


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189884
PNG
(US10227346, Example 11 | US9670201, 11 4-chloro-3-...)
Show SMILES CC(C)C(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3ccc(Cl)c(c3)C#N)c(c12)C(F)(F)F
Show InChI InChI=1S/C26H25ClF3N5O2/c1-14(2)25(37)35-8-6-15(7-9-35)18-13-34(3)23-21(18)22(26(28,29)30)20(12-32-23)33-24(36)16-4-5-19(27)17(10-16)11-31/h4-5,10,12-15H,6-9H2,1-3H3,(H,33,36)
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n/an/a 1.5n/an/an/an/an/an/a



Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM7173
PNG
(3-[4-(butylsulfamoyl)phenyl]-3,4,10,11-tetraazatri...)
Show SMILES CCCCNS(=O)(=O)c1ccc(cc1)-n1nc(C(N)=O)c2ccc3[nH]ncc3c12
Show InChI InChI=1S/C19H20N6O3S/c1-2-3-10-22-29(27,28)13-6-4-12(5-7-13)25-18-14(17(24-25)19(20)26)8-9-16-15(18)11-21-23-16/h4-9,11,22H,2-3,10H2,1H3,(H2,20,26)(H,21,23)
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n/an/a 2n/an/an/an/a7.422



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.023
BindingDB Entry DOI: 10.7270/Q2N58JKH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM7214
PNG
(3-(2,2,2-trifluoroethyl)-3,4,10,11-tetraazatricycl...)
Show SMILES NC(=O)c1nn(CC(F)(F)F)c2c1ccc1[nH]ncc21
Show InChI InChI=1S/C11H8F3N5O/c12-11(13,14)4-19-9-5(8(18-19)10(15)20)1-2-7-6(9)3-16-17-7/h1-3H,4H2,(H2,15,20)(H,16,17)
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n/an/a 2n/an/an/an/an/an/a



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.023
BindingDB Entry DOI: 10.7270/Q2N58JKH
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM7169
PNG
(3-[4-(methylsulfamoyl)phenyl]-3,4,10,11-tetraazatr...)
Show SMILES CNS(=O)(=O)c1ccc(cc1)-n1nc(C(N)=O)c2ccc3[nH]ncc3c12
Show InChI InChI=1S/C16H14N6O3S/c1-18-26(24,25)10-4-2-9(3-5-10)22-15-11(14(21-22)16(17)23)6-7-13-12(15)8-19-20-13/h2-8,18H,1H3,(H2,17,23)(H,19,20)
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n/an/a 2n/an/an/an/a7.422



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.023
BindingDB Entry DOI: 10.7270/Q2N58JKH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50435048
PNG
(CHEMBL2391142)
Show SMILES OC[C@H]1CCC[C@@H](C1)NC(=O)C1CCN(CC1)c1nc2cc(Cl)c(cc2o1)-c1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C27H29ClF3N3O4/c28-22-14-23-24(13-21(22)17-4-6-20(7-5-17)38-27(29,30)31)37-26(33-23)34-10-8-18(9-11-34)25(36)32-19-3-1-2-16(12-19)15-35/h4-7,13-14,16,18-19,35H,1-3,8-12,15H2,(H,32,36)/t16-,19-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA


Bioorg Med Chem Lett 23: 1114-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.109
BindingDB Entry DOI: 10.7270/Q2FQ9Z0W
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM368656
PNG
(3-cyano-N-(3-((1R,5S,8r)-3-isobutyryl-3- azabicycl...)
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n/an/a 2.10n/an/an/an/an/an/a



Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036257
PNG
(((S)-1-{(1S,2R)-3-[Benzenesulfonyl-(3-methyl-butyl...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccn1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C32H41N5O7S/c1-23(2)16-18-37(45(42,43)26-14-7-4-8-15-26)21-29(38)27(19-24-11-5-3-6-12-24)35-31(40)28(20-30(33)39)36-32(41)44-22-25-13-9-10-17-34-25/h3-15,17,23,27-29,38H,16,18-22H2,1-2H3,(H2,33,39)(H,35,40)(H,36,41)/t27-,28-,29+/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit HIV-1 protease was determined using spectrofluorometric assay


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM190346
PNG
(US10227346, Example 95 | US9670201, 95 3-cyano-N-(...)
Show SMILES CC(C)C(=O)N1CC[C@H](C[C@@H]1C)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F |r|
Show InChI InChI=1/C27H28F3N5O2/c1-15(2)26(37)35-9-8-18(10-16(35)3)20-14-34(4)24-22(20)23(27(28,29)30)21(13-32-24)33-25(36)19-7-5-6-17(11-19)12-31/h5-7,11,13-16,18H,8-10H2,1-4H3,(H,33,36)/t16-,18+/s2
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n/an/a 2.70n/an/an/an/an/an/a



Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189895
PNG
(US10227346, Example 22 | US9670201, 22 (S)-3-cyano...)
Show SMILES C[C@H](C(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F)C(C)(C)C |r|
Show InChI InChI=1/C29H32F3N5O2/c1-17(28(2,3)4)27(39)37-11-9-19(10-12-37)21-16-36(5)25-23(21)24(29(30,31)32)22(15-34-25)35-26(38)20-8-6-7-18(13-20)14-33/h6-8,13,15-17,19H,9-12H2,1-5H3,(H,35,38)/t17-/s2
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n/an/a 2.70n/an/an/an/an/an/a



Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189905
PNG
(US10227346, Example 30 | US9670201, 30 (R)-3-cyano...)
Show SMILES COc1ccc(cc1C#N)C(=O)Nc1cnc2n(C)cc(C3CCN(CC3)C(=O)[C@H](C)C(C)(C)C)c2c1C(F)(F)F |r|
Show InChI InChI=1/C30H34F3N5O3/c1-17(29(2,3)4)28(40)38-11-9-18(10-12-38)21-16-37(5)26-24(21)25(30(31,32)33)22(15-35-26)36-27(39)19-7-8-23(41-6)20(13-19)14-34/h7-8,13,15-18H,9-12H2,1-6H3,(H,36,39)/t17-/s2
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n/an/a 2.80n/an/an/an/an/an/a



Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50168761
PNG
(3-(1-(4-chlorobenzyl)-5-(2-fluorobiphenyl-4-yl)-3-...)
Show SMILES Cc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(cc12)-c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C33H29ClFNO2/c1-21-28-17-24(25-11-15-27(29(35)18-25)23-7-5-4-6-8-23)12-16-30(28)36(20-22-9-13-26(34)14-10-22)31(21)19-33(2,3)32(37)38/h4-18H,19-20H2,1-3H3,(H,37,38)
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA


Bioorg Med Chem Lett 23: 907-11 (2013)


Article DOI: 10.1016/j.bmcl.2012.10.040
BindingDB Entry DOI: 10.7270/Q2Z3210H
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50435047
PNG
(CHEMBL2391299)
Show SMILES OC[C@H]1CCC[C@@H](C1)NC(=O)C1CCN(CC1)c1nc2cc(Cl)c(cc2o1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H29ClFN3O3/c27-22-14-23-24(13-21(22)17-4-6-19(28)7-5-17)34-26(30-23)31-10-8-18(9-11-31)25(33)29-20-3-1-2-16(12-20)15-32/h4-7,13-14,16,18,20,32H,1-3,8-12,15H2,(H,29,33)/t16-,20-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA


Bioorg Med Chem Lett 23: 1114-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.109
BindingDB Entry DOI: 10.7270/Q2FQ9Z0W
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50426967
PNG
(CHEMBL2325079 | PF-4693627)
Show SMILES OC[C@H]1CCC[C@@H](C1)NC(=O)C1CCN(CC1)c1nc2cc(Cl)c(cc2o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C26H29Cl2N3O3/c27-19-6-4-17(5-7-19)21-13-24-23(14-22(21)28)30-26(34-24)31-10-8-18(9-11-31)25(33)29-20-3-1-2-16(12-20)15-32/h4-7,13-14,16,18,20,32H,1-3,8-12,15H2,(H,29,33)/t16-,20-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA


Bioorg Med Chem Lett 23: 1114-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.109
BindingDB Entry DOI: 10.7270/Q2FQ9Z0W
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50426967
PNG
(CHEMBL2325079 | PF-4693627)
Show SMILES OC[C@H]1CCC[C@@H](C1)NC(=O)C1CCN(CC1)c1nc2cc(Cl)c(cc2o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C26H29Cl2N3O3/c27-19-6-4-17(5-7-19)21-13-24-23(14-22(21)28)30-26(34-24)31-10-8-18(9-11-31)25(33)29-20-3-1-2-16(12-20)15-32/h4-7,13-14,16,18,20,32H,1-3,8-12,15H2,(H,29,33)/t16-,20-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human mPGES1 by ELISA


Bioorg Med Chem Lett 23: 1120-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.107
BindingDB Entry DOI: 10.7270/Q26W9CDS
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50435045
PNG
(CHEMBL2391141)
Show SMILES CCOc1ccc(cc1)-c1cc2oc(nc2cc1Cl)N1CCC(CC1)C(=O)N[C@H]1CCC[C@H](CO)C1 |r|
Show InChI InChI=1S/C28H34ClN3O4/c1-2-35-22-8-6-19(7-9-22)23-15-26-25(16-24(23)29)31-28(36-26)32-12-10-20(11-13-32)27(34)30-21-5-3-4-18(14-21)17-33/h6-9,15-16,18,20-21,33H,2-5,10-14,17H2,1H3,(H,30,34)/t18-,21-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA


Bioorg Med Chem Lett 23: 1114-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.109
BindingDB Entry DOI: 10.7270/Q2FQ9Z0W
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50435046
PNG
(CHEMBL2391140)
Show SMILES OC[C@H]1CCC[C@@H](C1)NC(=O)C1CCN(CC1)c1nc2cc(Cl)c(cc2o1)-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C26H29Cl2N3O3/c27-19-5-2-4-18(12-19)21-13-24-23(14-22(21)28)30-26(34-24)31-9-7-17(8-10-31)25(33)29-20-6-1-3-16(11-20)15-32/h2,4-5,12-14,16-17,20,32H,1,3,6-11,15H2,(H,29,33)/t16-,20-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA


Bioorg Med Chem Lett 23: 1114-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.109
BindingDB Entry DOI: 10.7270/Q2FQ9Z0W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50243852
PNG
(CHEMBL4103698)
PDB

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Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159756
PNG
(PF-02384554 | US9035074, 8)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.61,;-4.28,.84,;-2.94,1.61,;-2.55,3.09,;-1.06,2.69,;-1.46,1.21,;.28,3.47,;1.61,2.69,;.52,1.61,;2.7,3.78,;2.94,1.93,;2.94,.38,;4.28,-.38,;5.61,.38,;5.61,1.93,;4.28,2.69,;4.28,-1.92,;4.28,-3.46,;-4.28,-.7,;-5.61,-1.47,;-5.61,-3.01,;-4.28,-3.78,;-2.94,-3.01,;-1.48,-3.49,;-.57,-2.24,;-1.48,-1,;-2.94,-1.47,)|
Show InChI InChI=1/C17H17N7O2S/c1-24(17-14-3-5-20-16(14)21-10-22-17)13-7-12(8-13)23-27(25,26)15-6-11(9-18)2-4-19-15/h2-6,10,12-13,23H,7-8H2,1H3,(H,20,21,22)/t12-,13+
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n/an/a 3n/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)


BindingDB Entry DOI: 10.7270/Q26H4G56
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189874
PNG
(US10227346, Example 3 | US9670201, 3 3-cyano-N-(3-...)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2c(c(NC(=O)c3ccc(F)c(c3)C#N)cnc12)C(F)(F)F
Show InChI InChI=1S/C28H27F4N5O2/c1-36-15-20(16-8-10-37(11-9-16)27(39)17-4-2-3-5-17)23-24(28(30,31)32)22(14-34-25(23)36)35-26(38)18-6-7-21(29)19(12-18)13-33/h6-7,12,14-17H,2-5,8-11H2,1H3,(H,35,38)
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n/an/a 3.20n/an/an/an/an/an/a



Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189882
PNG
(US10227346, Example 10 | US9670201, 10 3-chloro-N-...)
Show SMILES COc1ccc(cc1Cl)C(=O)Nc1cnc2n(C)cc(C3CCN(CC3)C(=O)C(C)C)c2c1C(F)(F)F
Show InChI InChI=1S/C26H28ClF3N4O3/c1-14(2)25(36)34-9-7-15(8-10-34)17-13-33(3)23-21(17)22(26(28,29)30)19(12-31-23)32-24(35)16-5-6-20(37-4)18(27)11-16/h5-6,11-15H,7-10H2,1-4H3,(H,32,35)
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Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189891
PNG
(US10227346, Example 18 | US9670201, 18 3-cyano-N-(...)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)CC2CCC2)c2c(c(NC(=O)c3cccc(c3)C#N)cnc12)C(F)(F)F
Show InChI InChI=1S/C28H28F3N5O2/c1-35-16-21(19-8-10-36(11-9-19)23(37)13-17-4-2-5-17)24-25(28(29,30)31)22(15-33-26(24)35)34-27(38)20-7-3-6-18(12-20)14-32/h3,6-7,12,15-17,19H,2,4-5,8-11,13H2,1H3,(H,34,38)
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Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189888
PNG
(US10227346, Example 15 | US9670201, 15 3-cyano-N-(...)
Show SMILES CC(C)CC(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F
Show InChI InChI=1S/C27H28F3N5O2/c1-16(2)11-22(36)35-9-7-18(8-10-35)20-15-34(3)25-23(20)24(27(28,29)30)21(14-32-25)33-26(37)19-6-4-5-17(12-19)13-31/h4-6,12,14-16,18H,7-11H2,1-3H3,(H,33,37)
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Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159786
PNG
(US9035074, 36)
Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)c2ccc(F)c(Cl)c2)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-5.98,.23,;-4.65,-.54,;-3.32,.23,;-3.32,1.77,;-1.78,1.77,;-.69,2.85,;.65,2.08,;-.12,.75,;1.74,1,;1.98,2.85,;1.98,4.39,;3.32,5.16,;4.65,4.39,;5.98,5.16,;4.65,2.85,;5.98,2.08,;3.32,2.08,;-1.78,.23,;-4.65,-2.08,;-5.98,-2.85,;-5.98,-4.39,;-4.65,-5.16,;-3.32,-4.39,;-1.85,-4.87,;-.95,-3.62,;-1.85,-2.38,;-3.32,-2.85,)|
Show InChI InChI=1/C18H18ClFN4O2S/c1-24(18-14-4-5-21-17(14)22-10-23-18)12-6-11(7-12)9-27(25,26)13-2-3-16(20)15(19)8-13/h2-5,8,10-12H,6-7,9H2,1H3,(H,21,22,23)/t11-,12+
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n/an/a 4n/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)


BindingDB Entry DOI: 10.7270/Q26H4G56
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104 | US1011290...)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM7166
PNG
(3-(4-sulfamoylphenyl)-3,4,10,11-tetraazatricyclo[7...)
Show SMILES NC(=O)c1nn(c-2c1CCc1[nH]ncc-21)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H14N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-4,7H,5-6H2,(H2,16,22)(H,18,19)(H2,17,23,24)
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n/an/a 4n/an/an/an/a7.422



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.023
BindingDB Entry DOI: 10.7270/Q2N58JKH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159769
PNG
(US9035074, 20)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CC(C1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-6.55,1.61,;-5.22,.84,;-3.89,1.61,;-3.49,3.09,;-2,2.69,;-2.4,1.21,;-.67,3.47,;.67,2.69,;-.42,1.61,;1.76,3.78,;2,1.93,;2.4,.44,;3.89,.84,;3.49,2.32,;5.22,.07,;6.55,-.7,;-5.22,-.7,;-6.55,-1.47,;-6.55,-3.01,;-5.22,-3.78,;-3.89,-3.01,;-2.42,-3.49,;-1.52,-2.24,;-2.42,-1,;-3.89,-1.47,)|
Show InChI InChI=1/C15H19N7O2S/c1-21(15-13-2-3-17-14(13)18-9-19-15)12-4-11(5-12)20-25(23,24)22-7-10(6-16)8-22/h2-3,9-12,20H,4-5,7-8H2,1H3,(H,17,18,19)/t11-,12+
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n/an/a 4n/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)


BindingDB Entry DOI: 10.7270/Q26H4G56
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189873
PNG
(US10227346, Example 2 | US9670201, 2 3-cyano-N-(3-...)
Show SMILES Cc1ccc(cc1C#N)C(=O)Nc1cnc2n(C)cc(C3CCN(CC3)C(=O)C3CCCC3)c2c1C(F)(F)F
Show InChI InChI=1S/C29H30F3N5O2/c1-17-7-8-20(13-21(17)14-33)27(38)35-23-15-34-26-24(25(23)29(30,31)32)22(16-36(26)2)18-9-11-37(12-10-18)28(39)19-5-3-4-6-19/h7-8,13,15-16,18-19H,3-6,9-12H2,1-2H3,(H,35,38)
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Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM190324
PNG
(US10227346, Example 80 | US9670201, 80 3-cyano-N-(...)
Show SMILES CC(C)C(=O)N1CC[C@H]([C@@H](C)C1)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F |r|
Show InChI InChI=1/C27H28F3N5O2/c1-15(2)26(37)35-9-8-19(16(3)13-35)20-14-34(4)24-22(20)23(27(28,29)30)21(12-32-24)33-25(36)18-7-5-6-17(10-18)11-31/h5-7,10,12,14-16,19H,8-9,13H2,1-4H3,(H,33,36)/t16-,19+/s2
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n/an/a 4.30n/an/an/an/an/an/a



Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM368615
PNG
(US10227346, Example 36)
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Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
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