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Compile Data Set for Download or QSAR

Found 500 hits with Last Name = 'hermes' and Initial = 'jd'   
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
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50301603
PNG
((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...)
Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2ccccc12)[C@@H]1CN(CCN1C)C(=O)Nc1cccc2ccccc12 |r|
Show InChI InChI=1S/C29H30N8O/c1-20(32-28-30-15-14-27(34-28)37-19-31-24-11-5-6-13-25(24)37)26-18-36(17-16-35(26)2)29(38)33-23-12-7-9-21-8-3-4-10-22(21)23/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,38)(H,30,32,34)/t20-,26-/m0/s1
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n/an/a 0.0600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 5440-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50301604
PNG
((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...)
Show SMILES CCN1CCN(C[C@H]1[C@H](C)Nc1nccc(n1)-n1cnc2ccccc12)C(=O)Nc1cccc2ccccc12 |r|
Show InChI InChI=1S/C30H32N8O/c1-3-36-17-18-37(30(39)34-24-13-8-10-22-9-4-5-11-23(22)24)19-27(36)21(2)33-29-31-16-15-28(35-29)38-20-32-25-12-6-7-14-26(25)38/h4-16,20-21,27H,3,17-19H2,1-2H3,(H,34,39)(H,31,33,35)/t21-,27-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 5440-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50301619
PNG
((S)-3-((S)-1-(4-(5-(2-aminopyrimidin-4-yl)-1H-benz...)
Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2cc(ccc12)-c1ccnc(N)n1)[C@@H]1CN(CCN1C)C(=O)Nc1cccc2ccccc12 |r|
Show InChI InChI=1S/C33H33N11O/c1-21(29-19-43(17-16-42(29)2)33(45)40-26-9-5-7-22-6-3-4-8-24(22)26)38-32-36-15-13-30(41-32)44-20-37-27-18-23(10-11-28(27)44)25-12-14-35-31(34)39-25/h3-15,18,20-21,29H,16-17,19H2,1-2H3,(H,40,45)(H2,34,35,39)(H,36,38,41)/t21-,29-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 5440-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50301624
PNG
((S)-4-methyl-N(S)-4-methyl-N-(naphthalen-1-yl)-3-(...)
Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2cc(ccc12)-c1ccncc1)[C@@H]1CN(CCN1C)C(=O)Nc1cccc2ccccc12 |r|
Show InChI InChI=1S/C34H33N9O/c1-23(31-21-42(19-18-41(31)2)34(44)39-28-9-5-7-25-6-3-4-8-27(25)28)38-33-36-17-14-32(40-33)43-22-37-29-20-26(10-11-30(29)43)24-12-15-35-16-13-24/h3-17,20,22-23,31H,18-19,21H2,1-2H3,(H,39,44)(H,36,38,40)/t23-,31-/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 5440-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50301607
PNG
((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...)
Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2ccccc12)[C@@H]1CN(CCN1c1ccncc1)C(=O)Nc1cccc2ccccc12 |r|
Show InChI InChI=1S/C33H31N9O/c1-23(37-32-35-18-15-31(39-32)42-22-36-28-10-4-5-12-29(28)42)30-21-40(19-20-41(30)25-13-16-34-17-14-25)33(43)38-27-11-6-8-24-7-2-3-9-26(24)27/h2-18,22-23,30H,19-21H2,1H3,(H,38,43)(H,35,37,39)/t23-,30-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 5440-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50301605
PNG
((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...)
Show SMILES CC(C)CN1CCN(C[C@H]1[C@H](C)Nc1nccc(n1)-n1cnc2ccccc12)C(=O)Nc1cccc2ccccc12 |r|
Show InChI InChI=1S/C32H36N8O/c1-22(2)19-38-17-18-39(32(41)36-26-13-8-10-24-9-4-5-11-25(24)26)20-29(38)23(3)35-31-33-16-15-30(37-31)40-21-34-27-12-6-7-14-28(27)40/h4-16,21-23,29H,17-20H2,1-3H3,(H,36,41)(H,33,35,37)/t23-,29-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 5440-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50301594
PNG
(3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylam...)
Show SMILES CC(Nc1nccc(n1)-n1cnc2ccccc12)C1CN(CCN1C)C(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C29H30N8O/c1-20(32-28-30-15-14-27(34-28)37-19-31-24-11-5-6-13-25(24)37)26-18-36(17-16-35(26)2)29(38)33-23-12-7-9-21-8-3-4-10-22(21)23/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,38)(H,30,32,34)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 5440-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50301588
PNG
((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...)
Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2ccccc12)[C@H]1CCCN(C1)C(=O)Nc1cccc2ccccc12 |r|
Show InChI InChI=1S/C29H29N7O/c1-20(32-28-30-16-15-27(34-28)36-19-31-25-12-4-5-14-26(25)36)22-10-7-17-35(18-22)29(37)33-24-13-6-9-21-8-2-3-11-23(21)24/h2-6,8-9,11-16,19-20,22H,7,10,17-18H2,1H3,(H,33,37)(H,30,32,34)/t20-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 5440-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50301618
PNG
((S)-3-((S)-1-(4-(5-(3-ethyl-2-oxoimidazolidin-1-yl...)
Show SMILES CCN1CCN(C1=O)c1ccc2n(cnc2c1)-c1ccnc(N[C@@H](C)[C@@H]2CN(CCN2C)C(=O)Nc2cccc3ccccc23)n1 |r|
Show InChI InChI=1S/C34H38N10O2/c1-4-41-18-19-43(34(41)46)25-12-13-29-28(20-25)36-22-44(29)31-14-15-35-32(39-31)37-23(2)30-21-42(17-16-40(30)3)33(45)38-27-11-7-9-24-8-5-6-10-26(24)27/h5-15,20,22-23,30H,4,16-19,21H2,1-3H3,(H,38,45)(H,35,37,39)/t23-,30-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 5440-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50301608
PNG
(CHEMBL566507 | ethyl 2-((S)-2-((S)-1-(4-(1H-benzo[...)
Show SMILES CCOC(=O)CN1CCN(C[C@H]1[C@H](C)Nc1nccc(n1)-n1cnc2ccccc12)C(=O)Nc1cccc2ccccc12 |r|
Show InChI InChI=1S/C32H34N8O3/c1-3-43-30(41)20-38-17-18-39(32(42)36-25-13-8-10-23-9-4-5-11-24(23)25)19-28(38)22(2)35-31-33-16-15-29(37-31)40-21-34-26-12-6-7-14-27(26)40/h4-16,21-22,28H,3,17-20H2,1-2H3,(H,36,42)(H,33,35,37)/t22-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 5440-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98812
PNG
(US8487093, 204)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccncn2)C1=O |r|
Show InChI InChI=1S/C11H13N5O6S/c17-10(14-9-3-4-12-6-13-9)8-2-1-7-5-15(8)11(18)16(7)22-23(19,20)21/h3-4,6-8H,1-2,5H2,(H,19,20,21)(H,12,13,14,17)/t7-,8+/m1/s1
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US Patent
n/an/a 0.800n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98802
PNG
(US8487093, 192)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2cc(ccn2)C2CCNCC2)C1=O |r|
Show InChI InChI=1S/C17H23N5O6S/c23-16(20-15-9-12(5-8-19-15)11-3-6-18-7-4-11)14-2-1-13-10-21(14)17(24)22(13)28-29(25,26)27/h5,8-9,11,13-14,18H,1-4,6-7,10H2,(H,19,20,23)(H,25,26,27)/t13-,14+/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50301587
PNG
(CHEMBL567885 | rac 3-(1-(4-(1H-benzo[d]imidazol-1-...)
Show SMILES CC(Nc1nccc(n1)-n1cnc2ccccc12)C1CCCN(C1)C(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C29H29N7O/c1-20(32-28-30-16-15-27(34-28)36-19-31-25-12-4-5-14-26(25)36)22-10-7-17-35(18-22)29(37)33-24-13-6-9-21-8-2-3-11-23(21)24/h2-6,8-9,11-16,19-20,22H,7,10,17-18H2,1H3,(H,33,37)(H,30,32,34)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 5440-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50301617
PNG
((S)-1-ethyl-3-(1-(2-(1-phenylethylamino)pyrimidin-...)
Show SMILES CCN1CCN(C1=O)c1ccc2n(cnc2c1)-c1ccnc(N[C@@H](C)c2ccccc2)n1 |r|
Show InChI InChI=1S/C24H25N7O/c1-3-29-13-14-30(24(29)32)19-9-10-21-20(15-19)26-16-31(21)22-11-12-25-23(28-22)27-17(2)18-7-5-4-6-8-18/h4-12,15-17H,3,13-14H2,1-2H3,(H,25,27,28)/t17-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 5440-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50301621
PNG
((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...)
Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2ccccc12)[C@]1(C)CN(CCN1C)C(=O)Nc1cccc2ccccc12 |r|
Show InChI InChI=1S/C30H32N8O/c1-21(33-28-31-16-15-27(35-28)38-20-32-25-12-6-7-14-26(25)38)30(2)19-37(18-17-36(30)3)29(39)34-24-13-8-10-22-9-4-5-11-23(22)24/h4-16,20-21H,17-19H2,1-3H3,(H,34,39)(H,31,33,35)/t21-,30-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 5440-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079829
PNG
(((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
Show SMILES CCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C28H45N5O6/c1-7-12-20(25(35)31-21(24(29)34)15-17(3)4)30-27(37)23(18(5)6)33-26(36)22(32-28(38)39-8-2)16-19-13-10-9-11-14-19/h9-11,13-14,17-18,20-23H,7-8,12,15-16H2,1-6H3,(H2,29,34)(H,30,37)(H,31,35)(H,32,38)(H,33,36)/t20-,21-,22-,23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)


BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079824
PNG
(((S)-1-{(S)-1-[(S)-(S)-1-(1-Carbamoyl-3-methyl-but...)
Show SMILES CCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C29H48N8O6/c1-5-11-20(25(39)36-22(24(30)38)16-18(3)4)34-26(40)21(14-10-15-33-28(31)32)35-27(41)23(37-29(42)43-6-2)17-19-12-8-7-9-13-19/h7-9,12-13,18,20-23H,5-6,10-11,14-17H2,1-4H3,(H2,30,38)(H,34,40)(H,35,41)(H,36,39)(H,37,42)(H4,31,32,33)/t20-,21-,22-,23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)


BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98861
PNG
(US8487093, 7)
Show SMILES COc1cc(NC(=O)[C@@H]2CCC3CN2C(=O)N3OS(O)(=O)=O)ccn1 |r|
Show InChI InChI=1S/C13H16N4O7S/c1-23-11-6-8(4-5-14-11)15-12(18)10-3-2-9-7-16(10)13(19)17(9)24-25(20,21)22/h4-6,9-10H,2-3,7H2,1H3,(H,14,15,18)(H,20,21,22)/t9?,10-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98792
PNG
(US8487093, 180)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccccn2)C1=O |r|
Show InChI InChI=1S/C12H14N4O6S/c17-11(14-10-3-1-2-6-13-10)9-5-4-8-7-15(9)12(18)16(8)22-23(19,20)21/h1-3,6,8-9H,4-5,7H2,(H,13,14,17)(H,19,20,21)/t8-,9+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50079824
PNG
(((S)-1-{(S)-1-[(S)-(S)-1-(1-Carbamoyl-3-methyl-but...)
Show SMILES CCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C29H48N8O6/c1-5-11-20(25(39)36-22(24(30)38)16-18(3)4)34-26(40)21(14-10-15-33-28(31)32)35-27(41)23(37-29(42)43-6-2)17-19-12-8-7-9-13-19/h7-9,12-13,18,20-23H,5-6,10-11,14-17H2,1-4H3,(H2,30,38)(H,34,40)(H,35,41)(H,36,39)(H,37,42)(H4,31,32,33)/t20-,21-,22-,23-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for ...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289286
PNG
(((R)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
Show SMILES CCOC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C26H47N5O6/c1-7-37-26(36)30-20(14-18-11-9-8-10-12-18)24(34)31-21(16(4)5)25(35)28-17(6)23(33)29-19(22(27)32)13-15(2)3/h15-21H,7-14H2,1-6H3,(H2,27,32)(H,28,35)(H,29,33)(H,30,36)(H,31,34)/t17-,19-,20+,21-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for ...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50301616
PNG
((S)-4-(5-(2-aminopyrimidin-4-yl)-1H-benzo[d]imidaz...)
Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2cc(ccc12)-c1ccnc(N)n1)c1ccccc1 |r|
Show InChI InChI=1S/C23H20N8/c1-15(16-5-3-2-4-6-16)28-23-26-12-10-21(30-23)31-14-27-19-13-17(7-8-20(19)31)18-9-11-25-22(24)29-18/h2-15H,1H3,(H2,24,25,29)(H,26,28,30)/t15-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 5440-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98862
PNG
(US8487093, 8)
Show SMILES CN(C)c1cc(NC(=O)[C@@H]2CCC3CN2C(=O)N3OS(O)(=O)=O)ccn1 |r|
Show InChI InChI=1S/C14H19N5O6S/c1-17(2)12-7-9(5-6-15-12)16-13(20)11-4-3-10-8-18(11)14(21)19(10)25-26(22,23)24/h5-7,10-11H,3-4,8H2,1-2H3,(H,15,16,20)(H,22,23,24)/t10?,11-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase (KPC-2)


(Klebsiella pneumoniae)
BDBM98862
PNG
(US8487093, 8)
Show SMILES CN(C)c1cc(NC(=O)[C@@H]2CCC3CN2C(=O)N3OS(O)(=O)=O)ccn1 |r|
Show InChI InChI=1S/C14H19N5O6S/c1-17(2)12-7-9(5-6-15-12)16-13(20)11-4-3-10-8-18(11)14(21)19(10)25-26(22,23)24/h5-7,10-11H,3-4,8H2,1-2H3,(H,15,16,20)(H,22,23,24)/t10?,11-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98819
PNG
(US8487093, 212)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2nccs2)C1=O |r|
Show InChI InChI=1S/C10H12N4O6S2/c15-8(12-9-11-3-4-21-9)7-2-1-6-5-13(7)10(16)14(6)20-22(17,18)19/h3-4,6-7H,1-2,5H2,(H,11,12,15)(H,17,18,19)/t6-,7+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50301606
PNG
((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...)
Show SMILES CCCCCCN1CCN(C[C@H]1[C@H](C)Nc1nccc(n1)-n1cnc2ccccc12)C(=O)Nc1cccc2ccccc12 |r|
Show InChI InChI=1S/C34H40N8O/c1-3-4-5-10-20-40-21-22-41(34(43)38-28-16-11-13-26-12-6-7-14-27(26)28)23-31(40)25(2)37-33-35-19-18-32(39-33)42-24-36-29-15-8-9-17-30(29)42/h6-9,11-19,24-25,31H,3-5,10,20-23H2,1-2H3,(H,38,43)(H,35,37,39)/t25-,31-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 5440-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0
More data for this
Ligand-Target Pair
Beta-lactamase (KPC-2)


(Klebsiella pneumoniae)
BDBM98847
PNG
(US8487093, 266)
Show SMILES NCc1ccc(OC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)cc1 |r|
Show InChI InChI=1S/C14H17N3O7S/c15-7-9-1-4-11(5-2-9)23-13(18)12-6-3-10-8-16(12)14(19)17(10)24-25(20,21)22/h1-2,4-5,10,12H,3,6-8,15H2,(H,20,21,22)/t10-,12+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98806
PNG
(US8487093, 196)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccc(cn2)N2CCNCC2)C1=O |r|
Show InChI InChI=1S/C16H22N6O6S/c23-15(19-14-4-2-11(9-18-14)20-7-5-17-6-8-20)13-3-1-12-10-21(13)16(24)22(12)28-29(25,26)27/h2,4,9,12-13,17H,1,3,5-8,10H2,(H,18,19,23)(H,25,26,27)/t12-,13+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98799
PNG
(US8487093, 188)
Show SMILES NCc1ccnc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)c1 |r|
Show InChI InChI=1S/C13H17N5O6S/c14-6-8-3-4-15-11(5-8)16-12(19)10-2-1-9-7-17(10)13(20)18(9)24-25(21,22)23/h3-5,9-10H,1-2,6-7,14H2,(H,15,16,19)(H,21,22,23)/t9-,10+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50301595
PNG
(3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylam...)
Show SMILES CC(Nc1nccc(n1)-n1cnc2ccccc12)C1CN(CCN1Cc1ccccc1)C(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C35H34N8O/c1-25(38-34-36-19-18-33(40-34)43-24-37-30-15-7-8-17-31(30)43)32-23-42(21-20-41(32)22-26-10-3-2-4-11-26)35(44)39-29-16-9-13-27-12-5-6-14-28(27)29/h2-19,24-25,32H,20-23H2,1H3,(H,39,44)(H,36,38,40)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 5440-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50301623
PNG
((S)-N-(1-phenylethyl)-4-(5-(pyridin-4-yl)-1H-benzo...)
Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2cc(ccc12)-c1ccncc1)c1ccccc1 |r|
Show InChI InChI=1S/C24H20N6/c1-17(18-5-3-2-4-6-18)28-24-26-14-11-23(29-24)30-16-27-21-15-20(7-8-22(21)30)19-9-12-25-13-10-19/h2-17H,1H3,(H,26,28,29)/t17-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 5440-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0
More data for this
Ligand-Target Pair
Beta-lactamase (KPC-2)


(Klebsiella pneumoniae)
BDBM98834
PNG
(US8487093, 242)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)O[C@@H]2CNC[C@@H]2F)C1=O |r|
Show InChI InChI=1S/C11H16FN3O7S/c12-7-3-13-4-9(7)21-10(16)8-2-1-6-5-14(8)11(17)15(6)22-23(18,19)20/h6-9,13H,1-5H2,(H,18,19,20)/t6-,7+,8+,9-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98800
PNG
(US8487093, 190)
Show SMILES NCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)nc1 |r|
Show InChI InChI=1S/C13H17N5O6S/c14-5-8-1-4-11(15-6-8)16-12(19)10-3-2-9-7-17(10)13(20)18(9)24-25(21,22)23/h1,4,6,9-10H,2-3,5,7,14H2,(H,15,16,19)(H,21,22,23)/t9-,10+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98798
PNG
(US8487093, 186)
Show SMILES CN(C)c1ccnc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)c1 |r|
Show InChI InChI=1S/C14H19N5O6S/c1-17(2)9-5-6-15-12(7-9)16-13(20)11-4-3-10-8-18(11)14(21)19(10)25-26(22,23)24/h5-7,10-11H,3-4,8H2,1-2H3,(H,15,16,20)(H,22,23,24)/t10-,11+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98790
PNG
(US8487093, 176)
Show SMILES NC(=O)c1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)c1 |r|
Show InChI InChI=1S/C14H16N4O7S/c15-12(19)8-2-1-3-9(6-8)16-13(20)11-5-4-10-7-17(11)14(21)18(10)25-26(22,23)24/h1-3,6,10-11H,4-5,7H2,(H2,15,19)(H,16,20)(H,22,23,24)/t10-,11+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase (KPC-2)


(Klebsiella pneumoniae)
BDBM98831
PNG
(US8487093, 236)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)O[C@H]2CCNC[C@@H]2F)C1=O |r|
Show InChI InChI=1S/C12H18FN3O7S/c13-8-5-14-4-3-10(8)22-11(17)9-2-1-7-6-15(9)12(18)16(7)23-24(19,20)21/h7-10,14H,1-6H2,(H,19,20,21)/t7-,8+,9+,10+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98810
PNG
(US8487093, 200)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccc(cn2)N2CCCC2)C1=O |r|
Show InChI InChI=1S/C16H21N5O6S/c22-15(18-14-6-4-11(9-17-14)19-7-1-2-8-19)13-5-3-12-10-20(13)16(23)21(12)27-28(24,25)26/h4,6,9,12-13H,1-3,5,7-8,10H2,(H,17,18,22)(H,24,25,26)/t12-,13+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase (KPC-2)


(Klebsiella pneumoniae)
BDBM98833
PNG
(US8487093, 240)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)O[C@H]2CNCC[C@H]2F)C1=O |r|
Show InChI InChI=1S/C12H18FN3O7S/c13-8-3-4-14-5-10(8)22-11(17)9-2-1-7-6-15(9)12(18)16(7)23-24(19,20)21/h7-10,14H,1-6H2,(H,19,20,21)/t7-,8-,9+,10+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))
BDBM50347189
PNG
(CHEMBL1795572)
Show SMILES CO\N=C(\C(=O)NCP(O)(=O)Oc1ccc(C#N)c(F)c1)c1ccc(Cl)s1
Show InChI InChI=1S/C15H12ClFN3O5PS/c1-24-20-14(12-4-5-13(16)27-12)15(21)19-8-26(22,23)25-10-3-2-9(7-18)11(17)6-10/h2-6H,8H2,1H3,(H,19,21)(H,22,23)/b20-14+
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n/an/a 5n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa beta lactamase AmpC


Bioorg Med Chem Lett 21: 4363-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.122
BindingDB Entry DOI: 10.7270/Q24Q7V94
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98808
PNG
(US8487093, 198)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccc(cn2)N2CCOCC2)C1=O |r|
Show InChI InChI=1S/C16H21N5O7S/c22-15(18-14-4-2-11(9-17-14)19-5-7-27-8-6-19)13-3-1-12-10-20(13)16(23)21(12)28-29(24,25)26/h2,4,9,12-13H,1,3,5-8,10H2,(H,17,18,22)(H,24,25,26)/t12-,13+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50289247
PNG
((S)-2-((S)-3-Carbamoyl-2-{(S)-2-[((R)-2-ethoxycarb...)
Show SMILES CCOC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C32H46N8O8/c1-5-48-32(47)38-23(16-19-12-13-20-9-6-7-10-21(20)15-19)29(44)40(4)24(11-8-14-36-31(34)35)28(43)37-22(17-25(33)41)27(42)39-26(18(2)3)30(45)46/h6-7,9-10,12-13,15,18,22-24,26H,5,8,11,14,16-17H2,1-4H3,(H2,33,41)(H,37,43)(H,38,47)(H,39,42)(H,45,46)(H4,34,35,36)/t22-,23+,24-,26-/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98811
PNG
(US8487093, 202)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2cnccn2)C1=O |r|
Show InChI InChI=1S/C11H13N5O6S/c17-10(14-9-5-12-3-4-13-9)8-2-1-7-6-15(8)11(18)16(7)22-23(19,20)21/h3-5,7-8H,1-2,6H2,(H,13,14,17)(H,19,20,21)/t7-,8+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98854
PNG
(US8487093, 17)
Show SMILES OS(=O)(=O)ON1C2CN([C@@H](CC2)C(=O)Nc2ccc(cn2)C2CCNCC2)C1=O |r|
Show InChI InChI=1S/C17H23N5O6S/c23-16(20-15-4-1-12(9-19-15)11-5-7-18-8-6-11)14-3-2-13-10-21(14)17(24)22(13)28-29(25,26)27/h1,4,9,11,13-14,18H,2-3,5-8,10H2,(H,19,20,23)(H,25,26,27)/t13?,14-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase (KPC-2)


(Klebsiella pneumoniae)
BDBM98822
PNG
(US8487093, 218)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)O[C@H]2CCCNCC2)C1=O |r|
Show InChI InChI=1S/C13H21N3O7S/c17-12(22-10-2-1-6-14-7-5-10)11-4-3-9-8-15(11)13(18)16(9)23-24(19,20)21/h9-11,14H,1-8H2,(H,19,20,21)/t9-,10+,11+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98860
PNG
(US8487093, 6)
Show SMILES OS(=O)(=O)ON1C2CN([C@@H](CC2)C(=O)Nc2ccncc2)C1=O |r|
Show InChI InChI=1S/C12H14N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h3-6,9-10H,1-2,7H2,(H,13,14,17)(H,19,20,21)/t9?,10-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50289278
PNG
((S)-2-[(S)-3-Carbamoyl-2-((S)-2-{[(R)-2-ethoxycarb...)
Show SMILES CCOC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C28H44N8O9/c1-5-45-28(44)34-19(13-16-8-10-17(37)11-9-16)25(41)36(4)20(7-6-12-32-27(30)31)24(40)33-18(14-21(29)38)23(39)35-22(15(2)3)26(42)43/h8-11,15,18-20,22,37H,5-7,12-14H2,1-4H3,(H2,29,38)(H,33,40)(H,34,44)(H,35,39)(H,42,43)(H4,30,31,32)/t18-,19+,20-,22-/m0/s1
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n/an/a 6.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98788
PNG
(US8487093, 172)
Show SMILES NC(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)cc1 |r|
Show InChI InChI=1S/C14H16N4O7S/c15-12(19)8-1-3-9(4-2-8)16-13(20)11-6-5-10-7-17(11)14(21)18(10)25-26(22,23)24/h1-4,10-11H,5-7H2,(H2,15,19)(H,16,20)(H,22,23,24)/t10-,11+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98789
PNG
(US8487093, 174)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)cc1 |r|
Show InChI InChI=1S/C13H16N4O8S2/c14-26(20,21)10-4-1-8(2-5-10)15-12(18)11-6-3-9-7-16(11)13(19)17(9)25-27(22,23)24/h1-2,4-5,9,11H,3,6-7H2,(H,15,18)(H2,14,20,21)(H,22,23,24)/t9-,11+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))
BDBM50347184
PNG
(CHEMBL1795567)
Show SMILES CO\N=C(\C(=O)NCP(O)(=O)Oc1ccc(C#N)c(F)c1)c1cccs1
Show InChI InChI=1S/C15H13FN3O5PS/c1-23-19-14(13-3-2-6-26-13)15(20)18-9-25(21,22)24-11-5-4-10(8-17)12(16)7-11/h2-7H,9H2,1H3,(H,18,20)(H,21,22)/b19-14+
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n/an/a 7.5n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa beta lactamase AmpC


Bioorg Med Chem Lett 21: 4363-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.122
BindingDB Entry DOI: 10.7270/Q24Q7V94
More data for this
Ligand-Target Pair
Beta-lactamase (KPC-2)


(Klebsiella pneumoniae)
BDBM98830
PNG
(US8487093, 234)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)O[C@@H]2CCNC[C@H]2F)C1=O |r|
Show InChI InChI=1S/C12H18FN3O7S/c13-8-5-14-4-3-10(8)22-11(17)9-2-1-7-6-15(9)12(18)16(7)23-24(19,20)21/h7-10,14H,1-6H2,(H,19,20,21)/t7-,8-,9+,10-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
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