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Compile Data Set for Download or QSAR

Found 29353 hits with Last Name = 'wan' and Initial = 'y'   
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
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM106896
PNG
(US8592455, 96)
Show SMILES C[C@H]1CN(C[C@@H](N)[C@@H]1O)c1ccncc1NC(=O)c1ccc(F)c(n1)-c1c(F)cccc1F |r,wU:7.8,wD:1.0,5.5,(-6,2.69,;-4.67,1.93,;-4.67,.38,;-3.33,-.38,;-2,.38,;-2,1.93,;-.67,2.69,;-3.33,2.69,;-3.33,4.23,;-3.33,-1.93,;-4.67,-2.69,;-4.67,-4.23,;-3.33,-5,;-2,-4.23,;-2,-2.69,;-.67,-1.93,;.67,-2.69,;.67,-4.23,;2,-1.93,;3.33,-2.69,;4.67,-1.93,;4.67,-.38,;6,.38,;3.33,.38,;2,-.38,;3.33,1.93,;4.67,2.69,;6,1.93,;4.67,4.23,;3.33,5,;2,4.23,;2,2.69,;.67,1.93,)|
Show InChI InChI=1S/C23H22F3N5O2/c1-12-10-31(11-16(27)22(12)32)19-7-8-28-9-18(19)30-23(33)17-6-5-15(26)21(29-17)20-13(24)3-2-4-14(20)25/h2-9,12,16,22,32H,10-11,27H2,1H3,(H,30,33)/t12-,16+,22+/m0/s1
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0.00100n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of PIM3 (unknown origin)


ACS Med Chem Lett 4: 1193-7 (2013)


Article DOI: 10.1021/ml400307j
BindingDB Entry DOI: 10.7270/Q23X8840
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM106896
PNG
(US8592455, 96)
Show SMILES C[C@H]1CN(C[C@@H](N)[C@@H]1O)c1ccncc1NC(=O)c1ccc(F)c(n1)-c1c(F)cccc1F |r,wU:7.8,wD:1.0,5.5,(-6,2.69,;-4.67,1.93,;-4.67,.38,;-3.33,-.38,;-2,.38,;-2,1.93,;-.67,2.69,;-3.33,2.69,;-3.33,4.23,;-3.33,-1.93,;-4.67,-2.69,;-4.67,-4.23,;-3.33,-5,;-2,-4.23,;-2,-2.69,;-.67,-1.93,;.67,-2.69,;.67,-4.23,;2,-1.93,;3.33,-2.69,;4.67,-1.93,;4.67,-.38,;6,.38,;3.33,.38,;2,-.38,;3.33,1.93,;4.67,2.69,;6,1.93,;4.67,4.23,;3.33,5,;2,4.23,;2,2.69,;.67,1.93,)|
Show InChI InChI=1S/C23H22F3N5O2/c1-12-10-31(11-16(27)22(12)32)19-7-8-28-9-18(19)30-23(33)17-6-5-15(26)21(29-17)20-13(24)3-2-4-14(20)25/h2-9,12,16,22,32H,10-11,27H2,1H3,(H,30,33)/t12-,16+,22+/m0/s1
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0.00100n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)


ACS Med Chem Lett 4: 1193-7 (2013)


Article DOI: 10.1021/ml400307j
BindingDB Entry DOI: 10.7270/Q23X8840
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM106803
PNG
(US8592455, 3)
Show SMILES C[C@H]1CN(C[C@@H](N)[C@@H]1O)c1ccncc1NC(=O)c1nc(c(F)cc1N)-c1c(F)cccc1F |r,wU:7.8,wD:1.0,5.5,(-6,2.69,;-4.67,1.93,;-4.67,.38,;-3.33,-.38,;-2,.38,;-2,1.93,;-.67,2.69,;-3.33,2.69,;-3.33,4.23,;-3.33,-1.93,;-4.67,-2.69,;-4.67,-4.23,;-3.33,-5,;-2,-4.23,;-2,-2.69,;-.67,-1.93,;.67,-2.69,;.67,-4.23,;2,-1.93,;2,-.38,;3.33,.38,;4.67,-.38,;6,.38,;4.67,-1.93,;3.33,-2.69,;3.33,-4.23,;3.33,1.93,;2,2.69,;.67,1.93,;2,4.23,;3.33,5,;4.67,4.23,;4.67,2.69,;6,1.93,)|
Show InChI InChI=1S/C23H23F3N6O2/c1-11-9-32(10-16(28)22(11)33)18-5-6-29-8-17(18)30-23(34)21-15(27)7-14(26)20(31-21)19-12(24)3-2-4-13(19)25/h2-8,11,16,22,33H,9-10,27-28H2,1H3,(H,30,34)/t11-,16+,22+/m0/s1
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0.00100n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)


ACS Med Chem Lett 4: 1193-7 (2013)


Article DOI: 10.1021/ml400307j
BindingDB Entry DOI: 10.7270/Q23X8840
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50445124
PNG
(CHEMBL3103868)
Show SMILES N[C@H]1CCCN(C1)c1ccncc1NC(=O)c1nc(ccc1N)-c1c(F)cccc1F |r|
Show InChI InChI=1S/C22H22F2N6O/c23-14-4-1-5-15(24)20(14)17-7-6-16(26)21(28-17)22(31)29-18-11-27-9-8-19(18)30-10-2-3-13(25)12-30/h1,4-9,11,13H,2-3,10,12,25-26H2,(H,29,31)/t13-/m0/s1
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0.00200n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin) using Biotin-AGAGRSRHSSYPAGT-OH as substrate after 2 hrs by AlphaScreen assay


ACS Med Chem Lett 4: 1193-7 (2013)


Article DOI: 10.1021/ml400307j
BindingDB Entry DOI: 10.7270/Q23X8840
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50445133
PNG
(CHEMBL3103869)
Show SMILES N[C@@H]1CN(CC[C@H]1O)c1ccncc1NC(=O)c1nc(ccc1N)-c1c(F)cccc1F |r|
Show InChI InChI=1S/C22H22F2N6O2/c23-12-2-1-3-13(24)20(12)16-5-4-14(25)21(28-16)22(32)29-17-10-27-8-6-18(17)30-9-7-19(31)15(26)11-30/h1-6,8,10,15,19,31H,7,9,11,25-26H2,(H,29,32)/t15-,19-/m1/s1
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0.00200n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)


ACS Med Chem Lett 4: 1193-7 (2013)


Article DOI: 10.1021/ml400307j
BindingDB Entry DOI: 10.7270/Q23X8840
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM106803
PNG
(US8592455, 3)
Show SMILES C[C@H]1CN(C[C@@H](N)[C@@H]1O)c1ccncc1NC(=O)c1nc(c(F)cc1N)-c1c(F)cccc1F |r,wU:7.8,wD:1.0,5.5,(-6,2.69,;-4.67,1.93,;-4.67,.38,;-3.33,-.38,;-2,.38,;-2,1.93,;-.67,2.69,;-3.33,2.69,;-3.33,4.23,;-3.33,-1.93,;-4.67,-2.69,;-4.67,-4.23,;-3.33,-5,;-2,-4.23,;-2,-2.69,;-.67,-1.93,;.67,-2.69,;.67,-4.23,;2,-1.93,;2,-.38,;3.33,.38,;4.67,-.38,;6,.38,;4.67,-1.93,;3.33,-2.69,;3.33,-4.23,;3.33,1.93,;2,2.69,;.67,1.93,;2,4.23,;3.33,5,;4.67,4.23,;4.67,2.69,;6,1.93,)|
Show InChI InChI=1S/C23H23F3N6O2/c1-11-9-32(10-16(28)22(11)33)18-5-6-29-8-17(18)30-23(34)21-15(27)7-14(26)20(31-21)19-12(24)3-2-4-13(19)25/h2-8,11,16,22,33H,9-10,27-28H2,1H3,(H,30,34)/t11-,16+,22+/m0/s1
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0.00200n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of PIM2 (unknown origin)


ACS Med Chem Lett 4: 1193-7 (2013)


Article DOI: 10.1021/ml400307j
BindingDB Entry DOI: 10.7270/Q23X8840
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM106896
PNG
(US8592455, 96)
Show SMILES C[C@H]1CN(C[C@@H](N)[C@@H]1O)c1ccncc1NC(=O)c1ccc(F)c(n1)-c1c(F)cccc1F |r,wU:7.8,wD:1.0,5.5,(-6,2.69,;-4.67,1.93,;-4.67,.38,;-3.33,-.38,;-2,.38,;-2,1.93,;-.67,2.69,;-3.33,2.69,;-3.33,4.23,;-3.33,-1.93,;-4.67,-2.69,;-4.67,-4.23,;-3.33,-5,;-2,-4.23,;-2,-2.69,;-.67,-1.93,;.67,-2.69,;.67,-4.23,;2,-1.93,;3.33,-2.69,;4.67,-1.93,;4.67,-.38,;6,.38,;3.33,.38,;2,-.38,;3.33,1.93,;4.67,2.69,;6,1.93,;4.67,4.23,;3.33,5,;2,4.23,;2,2.69,;.67,1.93,)|
Show InChI InChI=1S/C23H22F3N5O2/c1-12-10-31(11-16(27)22(12)32)19-7-8-28-9-18(19)30-23(33)17-6-5-15(26)21(29-17)20-13(24)3-2-4-14(20)25/h2-9,12,16,22,32H,10-11,27H2,1H3,(H,30,33)/t12-,16+,22+/m0/s1
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0.00200n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of PIM2 (unknown origin)


ACS Med Chem Lett 4: 1193-7 (2013)


Article DOI: 10.1021/ml400307j
BindingDB Entry DOI: 10.7270/Q23X8840
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM106803
PNG
(US8592455, 3)
Show SMILES C[C@H]1CN(C[C@@H](N)[C@@H]1O)c1ccncc1NC(=O)c1nc(c(F)cc1N)-c1c(F)cccc1F |r,wU:7.8,wD:1.0,5.5,(-6,2.69,;-4.67,1.93,;-4.67,.38,;-3.33,-.38,;-2,.38,;-2,1.93,;-.67,2.69,;-3.33,2.69,;-3.33,4.23,;-3.33,-1.93,;-4.67,-2.69,;-4.67,-4.23,;-3.33,-5,;-2,-4.23,;-2,-2.69,;-.67,-1.93,;.67,-2.69,;.67,-4.23,;2,-1.93,;2,-.38,;3.33,.38,;4.67,-.38,;6,.38,;4.67,-1.93,;3.33,-2.69,;3.33,-4.23,;3.33,1.93,;2,2.69,;.67,1.93,;2,4.23,;3.33,5,;4.67,4.23,;4.67,2.69,;6,1.93,)|
Show InChI InChI=1S/C23H23F3N6O2/c1-11-9-32(10-16(28)22(11)33)18-5-6-29-8-17(18)30-23(34)21-15(27)7-14(26)20(31-21)19-12(24)3-2-4-13(19)25/h2-8,11,16,22,33H,9-10,27-28H2,1H3,(H,30,34)/t11-,16+,22+/m0/s1
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0.00300n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of PIM3 (unknown origin)


ACS Med Chem Lett 4: 1193-7 (2013)


Article DOI: 10.1021/ml400307j
BindingDB Entry DOI: 10.7270/Q23X8840
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50430798
PNG
(CHEMBL2335120)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC[C@H](C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccco1 |r|
Show InChI InChI=1S/C35H40N6O6/c1-19-13-24(42)14-20(2)26(19)16-27(36)35(46)41-11-10-22(18-41)33(44)39-29(15-23-17-38-28-8-5-4-7-25(23)28)34(45)40-31(21(3)32(37)43)30-9-6-12-47-30/h4-9,12-14,17,22,27,29,31,38,42H,3,10-11,15-16,18,36H2,1-2H3,(H2,37,43)(H,39,44)(H,40,45)/t22-,27+,29+,31-/m1/s1
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0.00372n/an/an/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...


J Med Chem 56: 3102-14 (2013)


Article DOI: 10.1021/jm400195y
BindingDB Entry DOI: 10.7270/Q2KS6SW8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM50445124
PNG
(CHEMBL3103868)
Show SMILES N[C@H]1CCCN(C1)c1ccncc1NC(=O)c1nc(ccc1N)-c1c(F)cccc1F |r|
Show InChI InChI=1S/C22H22F2N6O/c23-14-4-1-5-15(24)20(14)17-7-6-16(26)21(28-17)22(31)29-18-11-27-9-8-19(18)30-10-2-3-13(25)12-30/h1,4-9,11,13H,2-3,10,12,25-26H2,(H,29,31)/t13-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of PIM2 (unknown origin) using Biotin-AGAGRSRHSSYPAGT-OH as substrate after 2 hrs by AlphaScreen assay


ACS Med Chem Lett 4: 1193-7 (2013)


Article DOI: 10.1021/ml400307j
BindingDB Entry DOI: 10.7270/Q23X8840
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17127
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN=C2SC)c1Cl |c:32|
Show InChI InChI=1S/C23H20Cl3N5O3S2/c1-34-16-8-14(25)7-15(21(32)29-17-4-3-13(24)9-28-17)19(16)30-22(33)20-18(26)12(11-36-20)10-31-6-5-27-23(31)35-2/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)
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0.00400n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17129
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN=C2)c1Cl |c:32|
Show InChI InChI=1S/C22H18Cl3N5O3S/c1-33-16-7-14(24)6-15(21(31)28-17-3-2-13(23)8-27-17)19(16)29-22(32)20-18(25)12(10-34-20)9-30-5-4-26-11-30/h2-3,6-8,10-11H,4-5,9H2,1H3,(H,29,32)(H,27,28,31)
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0.00400n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17122
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCC2)c1Cl |t:31|
Show InChI InChI=1S/C24H22Cl3N5O3S/c1-32(19-4-3-7-28-19)11-13-12-36-22(20(13)27)24(34)31-21-16(8-15(26)9-17(21)35-2)23(33)30-18-6-5-14(25)10-29-18/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,31,34)(H,29,30,33)
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0.00400n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17135
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
Show InChI InChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)
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0.00500n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM17136
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES CCNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
Show InChI InChI=1S/C24H21Cl3N6O3S/c1-3-28-24-29-6-7-33(24)11-13-12-37-21(19(13)27)23(35)32-20-16(8-15(26)9-17(20)36-2)22(34)31-18-5-4-14(25)10-30-18/h4-10,12H,3,11H2,1-2H3,(H,28,29)(H,32,35)(H,30,31,34)
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0.00500n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50445124
PNG
(CHEMBL3103868)
Show SMILES N[C@H]1CCCN(C1)c1ccncc1NC(=O)c1nc(ccc1N)-c1c(F)cccc1F |r|
Show InChI InChI=1S/C22H22F2N6O/c23-14-4-1-5-15(24)20(14)17-7-6-16(26)21(28-17)22(31)29-18-11-27-9-8-19(18)30-10-2-3-13(25)12-30/h1,4-9,11,13H,2-3,10,12,25-26H2,(H,29,31)/t13-/m0/s1
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0.00600n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of PIM3 (unknown origin) using Biotin-AGAGRSRHSSYPAGT-OH as substrate after 2 hrs by AlphaScreen assay


ACS Med Chem Lett 4: 1193-7 (2013)


Article DOI: 10.1021/ml400307j
BindingDB Entry DOI: 10.7270/Q23X8840
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM50445133
PNG
(CHEMBL3103869)
Show SMILES N[C@@H]1CN(CC[C@H]1O)c1ccncc1NC(=O)c1nc(ccc1N)-c1c(F)cccc1F |r|
Show InChI InChI=1S/C22H22F2N6O2/c23-12-2-1-3-13(24)20(12)16-5-4-14(25)21(28-16)22(32)29-17-10-27-8-6-18(17)30-9-7-19(31)15(26)11-30/h1-6,8,10,15,19,31H,7,9,11,25-26H2,(H,29,32)/t15-,19-/m1/s1
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0.00600n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of PIM2 (unknown origin)


ACS Med Chem Lett 4: 1193-7 (2013)


Article DOI: 10.1021/ml400307j
BindingDB Entry DOI: 10.7270/Q23X8840
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17134
PNG
(4-[(2-amino-1H-imidazol-1-yl)methyl]-3-chloro-N-{4...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2N)c1Cl
Show InChI InChI=1S/C22H17Cl3N6O3S/c1-34-15-7-13(24)6-14(20(32)29-16-3-2-12(23)8-28-16)18(15)30-21(33)19-17(25)11(10-35-19)9-31-5-4-27-22(31)26/h2-8,10H,9H2,1H3,(H2,26,27)(H,30,33)(H,28,29,32)
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0.00600n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50445133
PNG
(CHEMBL3103869)
Show SMILES N[C@@H]1CN(CC[C@H]1O)c1ccncc1NC(=O)c1nc(ccc1N)-c1c(F)cccc1F |r|
Show InChI InChI=1S/C22H22F2N6O2/c23-12-2-1-3-13(24)20(12)16-5-4-14(25)21(28-16)22(32)29-17-10-27-8-6-18(17)30-9-7-19(31)15(26)11-30/h1-6,8,10,15,19,31H,7,9,11,25-26H2,(H,29,32)/t15-,19-/m1/s1
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0.00700n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of PIM3 (unknown origin)


ACS Med Chem Lett 4: 1193-7 (2013)


Article DOI: 10.1021/ml400307j
BindingDB Entry DOI: 10.7270/Q23X8840
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17111
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl |t:31|
Show InChI InChI=1S/C23H20Cl3N5O4S/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)
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0.00700n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM17137
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2NC(C)C)c1Cl
Show InChI InChI=1S/C25H23Cl3N6O3S/c1-13(2)31-25-29-6-7-34(25)11-14-12-38-22(20(14)28)24(36)33-21-17(8-16(27)9-18(21)37-3)23(35)32-19-5-4-15(26)10-30-19/h4-10,12-13H,11H2,1-3H3,(H,29,31)(H,33,36)(H,30,32,35)
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0.00800n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50430801
PNG
(CHEMBL2334776)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC[C@H](C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C37H42N6O5/c1-21-15-27(44)16-22(2)29(21)18-30(38)37(48)43-14-13-25(20-43)35(46)41-32(17-26-19-40-31-12-8-7-11-28(26)31)36(47)42-33(23(3)34(39)45)24-9-5-4-6-10-24/h4-12,15-16,19,25,30,32-33,40,44H,3,13-14,17-18,20,38H2,1-2H3,(H2,39,45)(H,41,46)(H,42,47)/t25-,30+,32+,33-/m1/s1
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0.00986n/an/an/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...


J Med Chem 56: 3102-14 (2013)


Article DOI: 10.1021/jm400195y
BindingDB Entry DOI: 10.7270/Q2KS6SW8
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17128
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN=C2C)c1Cl |c:32|
Show InChI InChI=1S/C23H20Cl3N5O3S/c1-12-27-5-6-31(12)10-13-11-35-21(19(13)26)23(33)30-20-16(7-15(25)8-17(20)34-2)22(32)29-18-4-3-14(24)9-28-18/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)
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0.0100n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50095105
PNG
(4-{2-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-[1,...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(OCCO1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O8S2/c1-2-19-40(32,33)31-15-11-24(12-16-31)30-13-9-23(10-14-30)29(38-17-18-39-29)22-3-5-25(6-4-22)41(34,35)26-7-8-27-28(20-26)37-21-36-27/h3-8,20,23-24H,2,9-19,21H2,1H3
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0.0100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against Muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2311-4 (2001)


BindingDB Entry DOI: 10.7270/Q28S4P7Z
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17133
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2C)c1Cl
Show InChI InChI=1S/C23H18Cl3N5O3S/c1-12-27-5-6-31(12)10-13-11-35-21(19(13)26)23(33)30-20-16(7-15(25)8-17(20)34-2)22(32)29-18-4-3-14(24)9-28-18/h3-9,11H,10H2,1-2H3,(H,30,33)(H,28,29,32)
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0.0100n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17131
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C(N)=N)c1Cl
Show InChI InChI=1S/C21H19Cl3N6O3S/c1-30(21(25)26)8-10-9-34-18(16(10)24)20(32)29-17-13(5-12(23)6-14(17)33-2)19(31)28-15-4-3-11(22)7-27-15/h3-7,9H,8H2,1-2H3,(H3,25,26)(H,29,32)(H,27,28,31)
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0.0100n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17130
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C(C)=N)c1Cl
Show InChI InChI=1S/C22H20Cl3N5O3S/c1-11(26)30(2)9-12-10-34-20(18(12)25)22(32)29-19-15(6-14(24)7-16(19)33-3)21(31)28-17-5-4-13(23)8-27-17/h4-8,10,26H,9H2,1-3H3,(H,29,32)(H,27,28,31)
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0.0100n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17125
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCNC2=N)c1Cl
Show InChI InChI=1S/C22H19Cl3N6O3S/c1-34-15-7-13(24)6-14(20(32)29-16-3-2-12(23)8-28-16)18(15)30-21(33)19-17(25)11(10-35-19)9-31-5-4-27-22(31)26/h2-3,6-8,10H,4-5,9H2,1H3,(H2,26,27)(H,30,33)(H,28,29,32)
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0.0100n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17124
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCSC2=N)c1Cl
Show InChI InChI=1S/C22H18Cl3N5O3S2/c1-33-15-7-13(24)6-14(20(31)28-16-3-2-12(23)8-27-16)18(15)29-21(32)19-17(25)11(10-35-19)9-30-4-5-34-22(30)26/h2-3,6-8,10,26H,4-5,9H2,1H3,(H,29,32)(H,27,28,31)
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0.0100n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17123
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCOC2=N)c1Cl
Show InChI InChI=1S/C22H18Cl3N5O4S/c1-33-15-7-13(24)6-14(20(31)28-16-3-2-12(23)8-27-16)18(15)29-21(32)19-17(25)11(10-35-19)9-30-4-5-34-22(30)26/h2-3,6-8,10,26H,4-5,9H2,1H3,(H,29,32)(H,27,28,31)
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0.0100n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17112
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES CCN(Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl)C1=NCCO1 |t:35|
Show InChI InChI=1S/C24H22Cl3N5O4S/c1-3-32(24-28-6-7-36-24)11-13-12-37-21(19(13)27)23(34)31-20-16(8-15(26)9-17(20)35-2)22(33)30-18-5-4-14(25)10-29-18/h4-5,8-10,12H,3,6-7,11H2,1-2H3,(H,31,34)(H,29,30,33)
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0.0120n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35968
PNG
(cyclic compound, 14c | cyclic compound, 14c-Z)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC\C=C/CCOc2cc(OC)ccc2S1(=O)=O |r,c:34|
Show InChI InChI=1S/C32H42N2O9S/c1-39-24-13-14-30-28(20-24)40-17-10-5-3-2-4-9-16-34(44(30,37)38)21-27(35)26(19-23-11-7-6-8-12-23)33-32(36)43-29-22-42-31-25(29)15-18-41-31/h3,5-8,11-14,20,25-27,29,31,35H,2,4,9-10,15-19,21-22H2,1H3,(H,33,36)/b5-3-/t25-,26-,27+,29-,31+/m0/s1
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0.0120 -62.3n/an/a 4.60n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17118
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCCO2)c1Cl |t:31|
Show InChI InChI=1S/C24H22Cl3N5O4S/c1-32(24-28-6-3-7-36-24)11-13-12-37-21(19(13)27)23(34)31-20-16(8-15(26)9-17(20)35-2)22(33)30-18-5-4-14(25)10-29-18/h4-5,8-10,12H,3,6-7,11H2,1-2H3,(H,31,34)(H,29,30,33)
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0.0120n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50430802
PNG
(CHEMBL2334775)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC[C@@H](C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccco1 |r|
Show InChI InChI=1S/C35H40N6O6/c1-19-13-24(42)14-20(2)26(19)16-27(36)35(46)41-11-10-22(18-41)33(44)39-29(15-23-17-38-28-8-5-4-7-25(23)28)34(45)40-31(21(3)32(37)43)30-9-6-12-47-30/h4-9,12-14,17,22,27,29,31,38,42H,3,10-11,15-16,18,36H2,1-2H3,(H2,37,43)(H,39,44)(H,40,45)/t22-,27-,29-,31+/m0/s1
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0.0128n/an/an/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...


J Med Chem 56: 3102-14 (2013)


Article DOI: 10.1021/jm400195y
BindingDB Entry DOI: 10.7270/Q2KS6SW8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50430803
PNG
(CHEMBL2334774)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC[C@@H](C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C37H42N6O5/c1-21-15-27(44)16-22(2)29(21)18-30(38)37(48)43-14-13-25(20-43)35(46)41-32(17-26-19-40-31-12-8-7-11-28(26)31)36(47)42-33(23(3)34(39)45)24-9-5-4-6-10-24/h4-12,15-16,19,25,30,32-33,40,44H,3,13-14,17-18,20,38H2,1-2H3,(H2,39,45)(H,41,46)(H,42,47)/t25-,30-,32-,33+/m0/s1
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0.0137n/an/an/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...


J Med Chem 56: 3102-14 (2013)


Article DOI: 10.1021/jm400195y
BindingDB Entry DOI: 10.7270/Q2KS6SW8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9236
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/m0/s1
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0.0140 -62.0n/an/a 1.20n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.0160 -61.6n/an/a 1.60n/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50387298
PNG
(CHEMBL2048872)
Show SMILES N[C@@H]1CCCN(C1)c1c(C=C2SC(O)=NC2=O)cccc1-c1ccccc1 |r,w:9.9,c:14|
Show InChI InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/t16-/m1/s1
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0.0170n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)


ACS Med Chem Lett 4: 1193-7 (2013)


Article DOI: 10.1021/ml400307j
BindingDB Entry DOI: 10.7270/Q23X8840
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM35984
PNG
(cyclic compound, 15d)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCOc2cc(OC)ccc2S1(=O)=O |r|
Show InChI InChI=1S/C31H42N2O9S/c1-38-23-12-13-29-27(19-23)39-16-9-4-2-3-8-15-33(43(29,36)37)20-26(34)25(18-22-10-6-5-7-11-22)32-31(35)42-28-21-41-30-24(28)14-17-40-30/h5-7,10-13,19,24-26,28,30,34H,2-4,8-9,14-18,20-21H2,1H3,(H,32,35)/t24-,25-,26+,28-,30+/m0/s1
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0.0170n/an/an/a 14n/an/an/an/a



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17104
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCN2CCCC2)c1Cl
Show InChI InChI=1S/C26H28Cl3N5O3S/c1-33(9-10-34-7-3-4-8-34)14-16-15-38-24(22(16)29)26(36)32-23-19(11-18(28)12-20(23)37-2)25(35)31-21-6-5-17(27)13-30-21/h5-6,11-13,15H,3-4,7-10,14H2,1-2H3,(H,32,36)(H,30,31,35)
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0.0190n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17138
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)c2ncc[nH]2)c1Cl
Show InChI InChI=1S/C23H19Cl3N6O3S/c1-32(23-27-5-6-28-23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)
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0.0200n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17107
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES CCNC(=O)N(C)Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
Show InChI InChI=1S/C23H22Cl3N5O4S/c1-4-27-23(34)31(2)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)35-3)21(32)29-17-6-5-13(24)9-28-17/h5-9,11H,4,10H2,1-3H3,(H,27,34)(H,30,33)(H,28,29,32)
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0.0200n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17110
PNG
(3-[({[4-chloro-5-({4-chloro-2-[(5-chloropyridin-2-...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C(=O)NCCC(O)=O)c1Cl
Show InChI InChI=1S/C24H22Cl3N5O6S/c1-32(24(37)28-6-5-18(33)34)10-12-11-39-21(19(12)27)23(36)31-20-15(7-14(26)8-16(20)38-2)22(35)30-17-4-3-13(25)9-29-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,28,37)(H,31,36)(H,33,34)(H,29,30,35)
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0.0220n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17132
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2)c1Cl
Show InChI InChI=1S/C22H16Cl3N5O3S/c1-33-16-7-14(24)6-15(21(31)28-17-3-2-13(23)8-27-17)19(16)29-22(32)20-18(25)12(10-34-20)9-30-5-4-26-11-30/h2-8,10-11H,9H2,1H3,(H,29,32)(H,27,28,31)
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0.0220n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17120
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCS2)c1Cl |t:31|
Show InChI InChI=1S/C23H20Cl3N5O3S2/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)
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0.0240n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17103
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCCN(C)C)c1Cl
Show InChI InChI=1S/C25H28Cl3N5O3S/c1-32(2)8-5-9-33(3)13-15-14-37-23(21(15)28)25(35)31-22-18(10-17(27)11-19(22)36-4)24(34)30-20-7-6-16(26)12-29-20/h6-7,10-12,14H,5,8-9,13H2,1-4H3,(H,31,35)(H,29,30,34)
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0.0240n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM86549
PNG
(CAS_213055 | NSC_213055 | TRK-820)
Show SMILES CN(C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45)C(=O)C=Cc1ccoc1 |w:28.33,TLB:4:5:8.9.25:18.19.20,6:5:8.9.25:18.19.20|
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3
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0.0250n/an/an/an/an/an/an/an/a



Temple University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 312: 220-30 (2005)


Article DOI: 10.1124/jpet.104.073668
BindingDB Entry DOI: 10.7270/Q26T0K6G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM25367
PNG
((5R)-1,3-dioxepan-5-yl N-[(2S,3R)-3-hydroxy-4-[(4-...)
Show SMILES [H][C@]1(CCOCOC1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C27H38N2O8S/c1-20(2)16-29(38(32,33)24-11-9-22(34-3)10-12-24)17-26(30)25(15-21-7-5-4-6-8-21)28-27(31)37-23-13-14-35-19-36-18-23/h4-12,20,23,25-26,30H,13-19H2,1-3H3,(H,28,31)/t23-,25+,26-/m1/s1
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0.0260 -60.4 4.90n/an/an/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...


J Med Chem 51: 6021-33 (2008)


Article DOI: 10.1021/jm8004543
BindingDB Entry DOI: 10.7270/Q2G15Z51
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17119
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)c2nc(O)co2)c1Cl
Show InChI InChI=1S/C23H18Cl3N5O5S/c1-31(23-29-17(32)9-36-23)8-11-10-37-20(18(11)26)22(34)30-19-14(5-13(25)6-15(19)35-2)21(33)28-16-4-3-12(24)7-27-16/h3-7,9-10,32H,8H2,1-2H3,(H,30,34)(H,27,28,33)
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0.0260n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17106
PNG
(4-{[carbamoyl(methyl)amino]methyl}-3-chloro-N-{4-c...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C(N)=O)c1Cl
Show InChI InChI=1S/C21H18Cl3N5O4S/c1-29(21(25)32)8-10-9-34-18(16(10)24)20(31)28-17-13(5-12(23)6-14(17)33-2)19(30)27-15-4-3-11(22)7-26-15/h3-7,9H,8H2,1-2H3,(H2,25,32)(H,28,31)(H,26,27,30)
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0.0260n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
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