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Compile Data Set for Download or QSAR

Found 10358 hits with Last Name = 'chen' and Initial = 'z'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292202
PNG
(CHEMBL382542 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cc1c(ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])C#N
Show InChI InChI=1S/C23H21ClF2N6O2/c24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32(19)34)31-14-23(25,26)20-3-1-2-8-29-20/h1-9,31H,10-11,13-14,27H2,(H,30,33)
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0.00100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma


Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292203
PNG
(CHEMBL196030 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES ON1C(CCC(C#N)=C1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1)=NCC(F)(F)c1ccccn1
Show InChI InChI=1S/C23H20ClF2N9O2/c24-17-5-6-18(34-14-31-32-33-34)16(9-17)12-29-22(36)10-19-15(11-27)4-7-21(35(19)37)30-13-23(25,26)20-3-1-2-8-28-20/h1-3,5-6,8-9,14,37H,4,7,10,12-13H2,(H,29,36)
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0.00200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma


Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448761
PNG
(CHEMBL3128021 | US8835445, 22)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C20H17N7S/c1-10-7-15-16(8-11(10)2)27(18(24-15)19-23-5-6-28-19)12-3-4-13-14(9-12)25-20(22)26-17(13)21/h3-9H,1-2H3,(H4,21,22,25,26)
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0.00200n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50056769
PNG
((S)-1-(3,3-Diphenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(NS(=O)(=O)Cc2ccccc2)C(c2ccccc2)c2ccccc2)CC1
Show InChI InChI=1S/C34H42N4O4S/c35-29-20-18-25(19-21-29)23-36-33(39)30-17-10-22-38(30)34(40)32(37-43(41,42)24-26-11-4-1-5-12-26)31(27-13-6-2-7-14-27)28-15-8-3-9-16-28/h1-9,11-16,25,29-32,37H,10,17-24,35H2,(H,36,39)/t25?,29?,30-,32?/m0/s1
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0.00250n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin


J Med Chem 40: 830-2 (1997)


Article DOI: 10.1021/jm960762y
BindingDB Entry DOI: 10.7270/Q25H7GXW
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131853
PNG
(US8835445, 36)
Show SMILES Cc1ccc2n(c(nc2c1)-c1cccs1)-c1ccc2c(N)nc(N)nc2c1
Show InChI InChI=1S/C20H16N6S/c1-11-4-7-16-15(9-11)23-19(17-3-2-8-27-17)26(16)12-5-6-13-14(10-12)24-20(22)25-18(13)21/h2-10H,1H3,(H4,21,22,24,25)
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0.00500n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448757
PNG
(CHEMBL3128025 | US8835445, 18)
Show SMILES Cc1cc2nc(-c3cccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H18N6S/c1-11-8-16-17(9-12(11)2)27(20(24-16)18-4-3-7-28-18)13-5-6-14-15(10-13)25-21(23)26-19(14)22/h3-10H,1-2H3,(H4,22,23,25,26)
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0.00500n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448759
PNG
(CHEMBL3128023 | US8835445, 17)
Show SMILES Cc1cc2nc(-c3ccco3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H18N6O/c1-11-8-16-17(9-12(11)2)27(20(24-16)18-4-3-7-28-18)13-5-6-14-15(10-13)25-21(23)26-19(14)22/h3-10H,1-2H3,(H4,22,23,25,26)
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0.00700n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448744
PNG
(CHEMBL3128014 | US8835445, 25 | US8835445, 34)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C
Show InChI InChI=1S/C20H16ClN7S/c1-9-5-14-16(6-10(9)2)28(18(25-14)19-24-3-4-29-19)15-8-13-11(7-12(15)21)17(22)27-20(23)26-13/h3-8H,1-2H3,(H4,22,23,26,27)
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0.0110n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131845
PNG
(US8835445, 23)
Show SMILES COc1cc2n(c(nc2cc1CO)-c1nccs1)-c1cc2nc(N)nc(N)c2cc1Cl
Show InChI InChI=1S/C20H16ClN7O2S/c1-30-16-7-15-13(4-9(16)8-29)25-18(19-24-2-3-31-19)28(15)14-6-12-10(5-11(14)21)17(22)27-20(23)26-12/h2-7,29H,8H2,1H3,(H4,22,23,26,27)
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0.0110n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448756
PNG
(CHEMBL3128026 | US8835445, 21)
Show SMILES Cc1cc2nc(-c3ccsc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C21H18N6S/c1-11-7-17-18(8-12(11)2)27(20(24-17)13-5-6-28-10-13)14-3-4-15-16(9-14)25-21(23)26-19(15)22/h3-10H,1-2H3,(H4,22,23,25,26)
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0.0120n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448744
PNG
(CHEMBL3128014 | US8835445, 25 | US8835445, 34)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C
Show InChI InChI=1S/C20H16ClN7S/c1-9-5-14-16(6-10(9)2)28(18(25-14)19-24-3-4-29-19)15-8-13-11(7-12(15)21)17(22)27-20(23)26-13/h3-8H,1-2H3,(H4,22,23,26,27)
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0.0160n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131846
PNG
(US8835445, 24)
Show SMILES COc1cc2n(c(nc2cc1CO)-c1nccs1)-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C21H19N7O2S/c1-10-5-12-13(26-21(23)27-18(12)22)7-15(10)28-16-8-17(30-2)11(9-29)6-14(16)25-19(28)20-24-3-4-31-20/h3-8,29H,9H2,1-2H3,(H4,22,23,26,27)
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0.0190n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50308541
PNG
(7-Methoxy-2-oxo-8-pentyloxy-1,2-dihydroquinoline-3...)
Show SMILES CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c12
Show InChI InChI=1S/C24H27FN2O4/c1-3-4-5-14-31-22-20(30-2)11-8-17-15-19(24(29)27-21(17)22)23(28)26-13-12-16-6-9-18(25)10-7-16/h6-11,15H,3-5,12-14H2,1-2H3,(H,26,28)(H,27,29)
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0.0190n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Eur J Med Chem 93: 16-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.054
BindingDB Entry DOI: 10.7270/Q28P626S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50308541
PNG
(7-Methoxy-2-oxo-8-pentyloxy-1,2-dihydroquinoline-3...)
Show SMILES CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c12
Show InChI InChI=1S/C24H27FN2O4/c1-3-4-5-14-31-22-20(30-2)11-8-17-15-19(24(29)27-21(17)22)23(28)26-13-12-16-6-9-18(25)10-7-16/h6-11,15H,3-5,12-14H2,1-2H3,(H,26,28)(H,27,29)
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0.0190n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Eur J Med Chem 93: 16-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.054
BindingDB Entry DOI: 10.7270/Q28P626S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50353091
PNG
(CHEMBL1822944)
Show SMILES CCOc1c(OC)ccc2cc(C(=O)NCCc3ccncc3)c(=O)[nH]c12
Show InChI InChI=1S/C20H21N3O4/c1-3-27-18-16(26-2)5-4-14-12-15(20(25)23-17(14)18)19(24)22-11-8-13-6-9-21-10-7-13/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,22,24)(H,23,25)
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0.0200n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Eur J Med Chem 93: 16-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.054
BindingDB Entry DOI: 10.7270/Q28P626S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50353091
PNG
(CHEMBL1822944)
Show SMILES CCOc1c(OC)ccc2cc(C(=O)NCCc3ccncc3)c(=O)[nH]c12
Show InChI InChI=1S/C20H21N3O4/c1-3-27-18-16(26-2)5-4-14-12-15(20(25)23-17(14)18)19(24)22-11-8-13-6-9-21-10-7-13/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,22,24)(H,23,25)
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0.0200n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Eur J Med Chem 93: 16-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.054
BindingDB Entry DOI: 10.7270/Q28P626S
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50351175
PNG
(CHEMBL1818127 | US8835445, 30)
Show SMILES CCOc1ccc(cc1-c1ccc2c(N)nc(N)nc2c1)-c1cccc(NS(C)(=O)=O)c1
Show InChI InChI=1S/C23H23N5O3S/c1-3-31-21-10-8-15(14-5-4-6-17(11-14)28-32(2,29)30)12-19(21)16-7-9-18-20(13-16)26-23(25)27-22(18)24/h4-13,28H,3H2,1-2H3,(H4,24,25,26,27)
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0.0200n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50351175
PNG
(CHEMBL1818127 | US8835445, 30)
Show SMILES CCOc1ccc(cc1-c1ccc2c(N)nc(N)nc2c1)-c1cccc(NS(C)(=O)=O)c1
Show InChI InChI=1S/C23H23N5O3S/c1-3-31-21-10-8-15(14-5-4-6-17(11-14)28-32(2,29)30)12-19(21)16-7-9-18-20(13-16)26-23(25)27-22(18)24/h4-13,28H,3H2,1-2H3,(H4,24,25,26,27)
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0.0200n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...


Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50073061
PNG
(CHEMBL3410832)
Show SMILES CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)n(C)c12
Show InChI InChI=1S/C25H29FN2O4/c1-4-5-6-15-32-23-21(31-3)12-9-18-16-20(25(30)28(2)22(18)23)24(29)27-14-13-17-7-10-19(26)11-8-17/h7-12,16H,4-6,13-15H2,1-3H3,(H,27,29)
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0.0210n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Eur J Med Chem 93: 16-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.054
BindingDB Entry DOI: 10.7270/Q28P626S
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131850
PNG
(US8835445, 32)
Show SMILES COC(=O)c1ccc2n(c(nc2c1)-c1nccs1)-c1ccc2c(N)nc(N)nc2c1
Show InChI InChI=1S/C20H15N7O2S/c1-29-19(28)10-2-5-15-14(8-10)24-17(18-23-6-7-30-18)27(15)11-3-4-12-13(9-11)25-20(22)26-16(12)21/h2-9H,1H3,(H4,21,22,25,26)
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0.0210n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50073061
PNG
(CHEMBL3410832)
Show SMILES CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)n(C)c12
Show InChI InChI=1S/C25H29FN2O4/c1-4-5-6-15-32-23-21(31-3)12-9-18-16-20(25(30)28(2)22(18)23)24(29)27-14-13-17-7-10-19(26)11-8-17/h7-12,16H,4-6,13-15H2,1-3H3,(H,27,29)
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0.0210n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Eur J Med Chem 93: 16-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.054
BindingDB Entry DOI: 10.7270/Q28P626S
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448753
PNG
(CHEMBL3127912 | US8835445, 16)
Show SMILES Cc1cc2nc(-c3ccccn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C22H19N7/c1-12-9-18-19(10-13(12)2)29(21(26-18)16-5-3-4-8-25-16)14-6-7-15-17(11-14)27-22(24)28-20(15)23/h3-11H,1-2H3,(H4,23,24,27,28)
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0.0220n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50351173
PNG
(CHEMBL1818129 | US8835445, 40)
Show SMILES CCOc1ccc(cc1-c1cc2nc(N)nc(N)c2cc1C)C(=O)N(CC)CC
Show InChI InChI=1S/C22H27N5O2/c1-5-27(6-2)21(28)14-8-9-19(29-7-3)16(11-14)15-12-18-17(10-13(15)4)20(23)26-22(24)25-18/h8-12H,5-7H2,1-4H3,(H4,23,24,25,26)
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0.0250n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50351173
PNG
(CHEMBL1818129 | US8835445, 40)
Show SMILES CCOc1ccc(cc1-c1cc2nc(N)nc(N)c2cc1C)C(=O)N(CC)CC
Show InChI InChI=1S/C22H27N5O2/c1-5-27(6-2)21(28)14-8-9-19(29-7-3)16(11-14)15-12-18-17(10-13(15)4)20(23)26-22(24)25-18/h8-12H,5-7H2,1-4H3,(H4,23,24,25,26)
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0.0250n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...


Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50351174
PNG
(CHEMBL1818128 | US8835445, 31)
Show SMILES CCOc1ccc2ccccc2c1-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C21H20N4O/c1-3-26-18-9-8-13-6-4-5-7-14(13)19(18)15-11-17-16(10-12(15)2)20(22)25-21(23)24-17/h4-11H,3H2,1-2H3,(H4,22,23,24,25)
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0.0260n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...


Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50351174
PNG
(CHEMBL1818128 | US8835445, 31)
Show SMILES CCOc1ccc2ccccc2c1-c1cc2nc(N)nc(N)c2cc1C
Show InChI InChI=1S/C21H20N4O/c1-3-26-18-9-8-13-6-4-5-7-14(13)19(18)15-11-17-16(10-12(15)2)20(22)25-21(23)24-17/h4-11H,3H2,1-2H3,(H4,22,23,24,25)
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0.0260n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50073068
PNG
(CHEMBL3410813)
Show SMILES CCCCCOc1ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c2c1OCCCCC
Show InChI InChI=1S/C28H35FN2O4/c1-3-5-7-17-34-24-14-11-21-19-23(27(32)30-16-15-20-9-12-22(29)13-10-20)28(33)31-25(21)26(24)35-18-8-6-4-2/h9-14,19H,3-8,15-18H2,1-2H3,(H,30,32)(H,31,33)
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0.0260n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Eur J Med Chem 93: 16-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.054
BindingDB Entry DOI: 10.7270/Q28P626S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50073068
PNG
(CHEMBL3410813)
Show SMILES CCCCCOc1ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c2c1OCCCCC
Show InChI InChI=1S/C28H35FN2O4/c1-3-5-7-17-34-24-14-11-21-19-23(27(32)30-16-15-20-9-12-22(29)13-10-20)28(33)31-25(21)26(24)35-18-8-6-4-2/h9-14,19H,3-8,15-18H2,1-2H3,(H,30,32)(H,31,33)
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0.0260n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Eur J Med Chem 93: 16-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.054
BindingDB Entry DOI: 10.7270/Q28P626S
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448745
PNG
(CHEMBL3128013 | US8835445, 26)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3C)c2cc1C
Show InChI InChI=1S/C21H19N7S/c1-10-7-15-17(8-11(10)2)28(19(25-15)20-24-4-5-29-20)16-9-14-13(6-12(16)3)18(22)27-21(23)26-14/h4-9H,1-3H3,(H4,22,23,26,27)
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0.0300n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50420815
PNG
(CHEMBL2088054)
Show SMILES NC(=O)C(CN1CCC2(CC1)OCCc1cc(Cl)sc21)Cc1ccccc1Cl
Show InChI InChI=1S/C21H24Cl2N2O2S/c22-17-4-2-1-3-14(17)11-16(20(24)26)13-25-8-6-21(7-9-25)19-15(5-10-27-21)12-18(23)28-19/h1-4,12,16H,5-11,13H2,(H2,24,26)
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0.0373n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Agonist activity at human cloned NOP receptor expressed in CHO cell membranes after 30 mins by [35S]GTPgammaS binding assay


J Med Chem 55: 4955-67 (2012)


Article DOI: 10.1021/jm201629q
BindingDB Entry DOI: 10.7270/Q2TQ62SQ
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM131854
PNG
(US8835445, 37)
Show SMILES COc1ccc2nc(-c3ccco3)n(-c3ccc4c(N)nc(N)nc4c3)c2n1
Show InChI InChI=1S/C19H15N7O2/c1-27-15-7-6-12-17(24-15)26(18(22-12)14-3-2-8-28-14)10-4-5-11-13(9-10)23-19(21)25-16(11)20/h2-9H,1H3,(H4,20,21,23,25)
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0.0390n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292196
PNG
(CHEMBL195366 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cc1cccc(NCC(F)(F)c2ccccn2)[n+]1[O-]
Show InChI InChI=1S/C22H22ClF2N5O2/c23-17-8-7-15(12-26)16(10-17)13-28-21(31)11-18-4-3-6-20(30(18)32)29-14-22(24,25)19-5-1-2-9-27-19/h1-10,29H,11-14,26H2,(H,28,31)
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0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma


Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50123490
PNG
(CHEMBL143418 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C21H23F2N7O2/c1-13-9-27-19(28-12-21(22,23)16-5-3-4-8-25-16)20(32)30(13)11-18(31)26-10-15-6-7-17(24)29-14(15)2/h3-9H,10-12H2,1-2H3,(H2,24,29)(H,26,31)(H,27,28)
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0.0420n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin (IIa)


J Med Chem 46: 461-73 (2003)


Article DOI: 10.1021/jm020311f
BindingDB Entry DOI: 10.7270/Q2W958J5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292200
PNG
(2-[3-Chloro-6-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES ON1C(CCC(Cl)=C1CC(=O)NCc1cc(Cl)ccc1-n1cncn1)=NCC(F)(F)c1ccccn1
Show InChI InChI=1S/C23H21Cl2F2N7O2/c24-16-4-6-18(33-14-28-13-32-33)15(9-16)11-30-22(35)10-19-17(25)5-7-21(34(19)36)31-12-23(26,27)20-3-1-2-8-29-20/h1-4,6,8-9,13-14,36H,5,7,10-12H2,(H,30,35)
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0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma


Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50072968
PNG
(CHEMBL3410818)
Show SMILES CCOc1c(OC)ccc2cc(C(=O)NCc3ccc4OCOc4c3)c(=O)[nH]c12
Show InChI InChI=1S/C21H20N2O6/c1-3-27-19-16(26-2)7-5-13-9-14(21(25)23-18(13)19)20(24)22-10-12-4-6-15-17(8-12)29-11-28-15/h4-9H,3,10-11H2,1-2H3,(H,22,24)(H,23,25)
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0.0530n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Eur J Med Chem 93: 16-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.054
BindingDB Entry DOI: 10.7270/Q28P626S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50072968
PNG
(CHEMBL3410818)
Show SMILES CCOc1c(OC)ccc2cc(C(=O)NCc3ccc4OCOc4c3)c(=O)[nH]c12
Show InChI InChI=1S/C21H20N2O6/c1-3-27-19-16(26-2)7-5-13-9-14(21(25)23-18(13)19)20(24)22-10-12-4-6-15-17(8-12)29-11-28-15/h4-9H,3,10-11H2,1-2H3,(H,22,24)(H,23,25)
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0.0530n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Eur J Med Chem 93: 16-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.054
BindingDB Entry DOI: 10.7270/Q28P626S
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50420812
PNG
(CHEMBL2088061)
Show SMILES CN(C1CC1)C(=O)C(CN1CCC2(CC1)OCCc1cc(F)sc21)Cc1ccccc1F
Show InChI InChI=1S/C25H30F2N2O2S/c1-28(20-6-7-20)24(30)19(14-17-4-2-3-5-21(17)26)16-29-11-9-25(10-12-29)23-18(8-13-31-25)15-22(27)32-23/h2-5,15,19-20H,6-14,16H2,1H3
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0.0672n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Agonist activity at human cloned NOP receptor expressed in CHO cell membranes after 30 mins by [35S]GTPgammaS binding assay


J Med Chem 55: 4955-67 (2012)


Article DOI: 10.1021/jm201629q
BindingDB Entry DOI: 10.7270/Q2TQ62SQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292189
PNG
(2-[2-(3-Chloro-benzylamino)-2-hydroxy-ethyl]-6-(2,...)
Show SMILES OC(Cc1c(ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])C#N)NCc1cccc(Cl)c1
Show InChI InChI=1S/C22H20ClF2N5O2/c23-17-5-3-4-15(10-17)13-28-21(31)11-18-16(12-26)7-8-20(30(18)32)29-14-22(24,25)19-6-1-2-9-27-19/h1-10,21,28-29,31H,11,13-14H2
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0.0800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma


Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM18070
PNG
(5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1
Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)
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0.0810n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...


Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50353090
PNG
(CHEMBL1822943)
Show SMILES CCCCCOc1c(OC)ccc2cc(C(=O)NCCN3CCOCC3)c(=O)n(C)c12
Show InChI InChI=1S/C23H33N3O5/c1-4-5-6-13-31-21-19(29-3)8-7-17-16-18(23(28)25(2)20(17)21)22(27)24-9-10-26-11-14-30-15-12-26/h7-8,16H,4-6,9-15H2,1-3H3,(H,24,27)
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0.0849n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Eur J Med Chem 93: 16-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.054
BindingDB Entry DOI: 10.7270/Q28P626S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50353090
PNG
(CHEMBL1822943)
Show SMILES CCCCCOc1c(OC)ccc2cc(C(=O)NCCN3CCOCC3)c(=O)n(C)c12
Show InChI InChI=1S/C23H33N3O5/c1-4-5-6-13-31-21-19(29-3)8-7-17-16-18(23(28)25(2)20(17)21)22(27)24-9-10-26-11-14-30-15-12-26/h7-8,16H,4-6,9-15H2,1-3H3,(H,24,27)
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0.0850n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Eur J Med Chem 93: 16-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.054
BindingDB Entry DOI: 10.7270/Q28P626S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50073005
PNG
(CHEMBL3410729)
Show SMILES CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4OCOc4c3)c(=O)oc12
Show InChI InChI=1S/C24H25NO7/c1-3-4-5-10-29-22-19(28-2)9-7-16-12-17(24(27)32-21(16)22)23(26)25-13-15-6-8-18-20(11-15)31-14-30-18/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,25,26)
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0.0869n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Eur J Med Chem 93: 16-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.054
BindingDB Entry DOI: 10.7270/Q28P626S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50073005
PNG
(CHEMBL3410729)
Show SMILES CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4OCOc4c3)c(=O)oc12
Show InChI InChI=1S/C24H25NO7/c1-3-4-5-10-29-22-19(28-2)9-7-16-12-17(24(27)32-21(16)22)23(26)25-13-15-6-8-18-20(11-15)31-14-30-18/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,25,26)
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0.0870n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Eur J Med Chem 93: 16-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.054
BindingDB Entry DOI: 10.7270/Q28P626S
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126304
PNG
(2-{6-Chloro-3-[2,2-difluoro-2-(1-oxy-pyridin-2-yl)...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2Cl)c1=O
Show InChI InChI=1S/C20H16Cl3F2N5O3/c21-13-4-5-14(22)12(7-13)8-26-17(31)10-29-16(23)9-27-18(19(29)32)28-11-20(24,25)15-3-1-2-6-30(15)33/h1-7,9H,8,10-11H2,(H,26,31)(H,27,28)
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0.0870n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin


Bioorg Med Chem Lett 13: 1353-7 (2003)


Article DOI: 10.1016/s0960-894x(03)00099-4
BindingDB Entry DOI: 10.7270/Q2833RC9
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50073000
PNG
(CHEMBL3410826)
Show SMILES CCCCCNc1c2CN(CCc3ccc(O)cc3)C(=O)c2ccc1OC
Show InChI InChI=1S/C22H28N2O3/c1-3-4-5-13-23-21-19-15-24(14-12-16-6-8-17(25)9-7-16)22(26)18(19)10-11-20(21)27-2/h6-11,23,25H,3-5,12-15H2,1-2H3
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0.0879n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Eur J Med Chem 93: 16-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.054
BindingDB Entry DOI: 10.7270/Q28P626S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50073000
PNG
(CHEMBL3410826)
Show SMILES CCCCCNc1c2CN(CCc3ccc(O)cc3)C(=O)c2ccc1OC
Show InChI InChI=1S/C22H28N2O3/c1-3-4-5-13-23-21-19-15-24(14-12-16-6-8-17(25)9-7-16)22(26)18(19)10-11-20(21)27-2/h6-11,23,25H,3-5,12-15H2,1-2H3
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0.0880n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Eur J Med Chem 93: 16-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.054
BindingDB Entry DOI: 10.7270/Q28P626S
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50420804
PNG
(CHEMBL2088055)
Show SMILES CN(C)C(=O)C(CN1CCC2(CC1)OCCc1cc(Cl)sc21)Cc1ccccc1F
Show InChI InChI=1S/C23H28ClFN2O2S/c1-26(2)22(28)18(13-16-5-3-4-6-19(16)25)15-27-10-8-23(9-11-27)21-17(7-12-29-23)14-20(24)30-21/h3-6,14,18H,7-13,15H2,1-2H3
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0.0892n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Agonist activity at human cloned NOP receptor expressed in CHO cell membranes after 30 mins by [35S]GTPgammaS binding assay


J Med Chem 55: 4955-67 (2012)


Article DOI: 10.1021/jm201629q
BindingDB Entry DOI: 10.7270/Q2TQ62SQ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50072967
PNG
(CHEMBL3410817)
Show SMILES CCCOc1c(OC)ccc2cc(C(=O)NCCc3ccccc3)c(=O)[nH]c12
Show InChI InChI=1S/C22H24N2O4/c1-3-13-28-20-18(27-2)10-9-16-14-17(22(26)24-19(16)20)21(25)23-12-11-15-7-5-4-6-8-15/h4-10,14H,3,11-13H2,1-2H3,(H,23,25)(H,24,26)
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0.0900n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Eur J Med Chem 93: 16-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.054
BindingDB Entry DOI: 10.7270/Q28P626S
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50454822
PNG
(CHEMBL2062141 | L-370518)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@H]1CC[C@H](N)CC1)C(=O)C(=O)NC
Show InChI InChI=1S/C25H37N5O4/c1-27-19(15-16-7-4-3-5-8-16)25(34)30-14-6-9-20(30)23(32)29-21(22(31)24(33)28-2)17-10-12-18(26)13-11-17/h3-5,7-8,17-21,27H,6,9-15,26H2,1-2H3,(H,28,33)(H,29,32)/t17-,18-,19-,20+,21+/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin


J Med Chem 40: 830-2 (1997)


Article DOI: 10.1021/jm960762y
BindingDB Entry DOI: 10.7270/Q25H7GXW
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50056772
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C1CCC(N)CC1)C(=O)C(=O)NC
Show InChI InChI=1S/C25H37N5O4/c1-27-19(15-16-7-4-3-5-8-16)25(34)30-14-6-9-20(30)23(32)29-21(22(31)24(33)28-2)17-10-12-18(26)13-11-17/h3-5,7-8,17-21,27H,6,9-15,26H2,1-2H3,(H,28,33)(H,29,32)/t17?,18?,19-,20+,21+/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against human thrombin was determined


Bioorg Med Chem Lett 7: 67-72 (1997)


Article DOI: 10.1016/S0960-894X(96)00583-5
BindingDB Entry DOI: 10.7270/Q2639PQM
More data for this
Ligand-Target Pair
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