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Compile Data Set for Download or QSAR

Found 5850 hits with Last Name = 'aya' and Initial = 't'   
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-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-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-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-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-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-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
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
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
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-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
Cholinesterases


(Homo sapiens (Human))
BDBM50271367
PNG
(CHEMBL489454 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...)
Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H43N5/c1-39(24-12-22-36-34-27-15-4-8-19-31(27)38-32-20-9-5-16-28(32)34)23-11-10-21-35-33-25-13-2-6-17-29(25)37-30-18-7-3-14-26(30)33/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,35,37)(H,36,38)
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0.0120n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50271556
PNG
(CHEMBL525622 | N,N,N-trimethyl-3-(2,2,2-trifluoroa...)
Show SMILES C[N+](C)(C)c1cccc(c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C11H13F3NO/c1-15(2,3)9-6-4-5-8(7-9)10(16)11(12,13)14/h4-7H,1-3H3/q+1
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0.0150n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
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
Cholinesterases


(Homo sapiens (Human))
BDBM10597
PNG
((1S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:11:9:5:3.2.7,19:8:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)
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0.0260 -60.4n/an/an/an/an/a8.025



Universita di Siena



Assay Description
The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...


J Med Chem 49: 3421-5 (2006)


Article DOI: 10.1021/jm060257t
BindingDB Entry DOI: 10.7270/Q2WW7FWB
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50143784
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-2-butyl-7-[2-((...)
Show SMILES CCCCc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1C[C@H](C)C(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H33NO7/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36)/t17-,26-,27-,28+/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 1262-70 (1999)


BindingDB Entry DOI: 10.7270/Q2Q52N5Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM21280
PNG
(5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)met...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)NC2[C@@]3(C)CCC(C3)C2(C)C)cc1 |r,TLB:21:22:28:26.25|
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22?,27?,29-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Japan Tobacco Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 296: 420-5 (2001)


Article DOI: 10.1111/cbdd.12686
BindingDB Entry DOI: 10.7270/Q2VH5MCT
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50362366
PNG
(CHEMBL1939755)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C=CNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r,c:12|
Show InChI InChI=1S/C29H36N4O4S/c1-21-8-11-24(12-9-21)38(36,37)33-17-14-30-29(35)27(33)19-28(34)31-26-7-5-6-23-18-22(10-13-25(23)26)20-32-15-3-2-4-16-32/h8-14,17-18,26-27H,2-7,15-16,19-20H2,1H3,(H,30,35)(H,31,34)/t26-,27-/m1/s1
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0.0450n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8965
PNG
(CHEMBL338755 | Tacrine Dimer 4a | methylbis[3-(1,2...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H41N5/c1-38(22-10-20-34-32-24-12-2-6-16-28(24)36-29-17-7-3-13-25(29)32)23-11-21-35-33-26-14-4-8-18-30(26)37-31-19-9-5-15-27(31)33/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,34,36)(H,35,37)
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0.0600 -58.3n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50149201
PNG
(3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)n(CCCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(=[NH2+])ccc21
Show InChI InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1
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0.0770n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50271469
PNG
(CHEMBL507174 | N-Allyl-N-(1,2,3,4-tetrahydroacridi...)
Show SMILES C=CCN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C36H45N5/c1-2-24-41(26-13-23-38-36-29-16-5-9-20-33(29)40-34-21-10-6-17-30(34)36)25-12-11-22-37-35-27-14-3-7-18-31(27)39-32-19-8-4-15-28(32)35/h2-3,5,7,9,14,16,18,20H,1,4,6,8,10-13,15,17,19,21-26H2,(H,37,39)(H,38,40)
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0.0850n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50143784
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-2-butyl-7-[2-((...)
Show SMILES CCCCc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1C[C@H](C)C(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H33NO7/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36)/t17-,26-,27-,28+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 1262-70 (1999)


BindingDB Entry DOI: 10.7270/Q2Q52N5Q
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50272453
PNG
(2-((R)-1-(3,4-dichlorophenylsulfonyl)-3-oxo-1,2,3,...)
Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1[C@H](CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc23)C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C32H34Cl2N4O4S/c33-25-14-12-23(18-26(25)34)43(41,42)38-29-10-3-2-8-28(29)36-32(40)30(38)19-31(39)35-27-9-6-7-22-17-21(11-13-24(22)27)20-37-15-4-1-5-16-37/h2-3,8,10-14,17-18,27,30H,1,4-7,9,15-16,19-20H2,(H,35,39)(H,36,40)/t27-,30-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344099
PNG
(2-(1-(5-chlorobenzo[b]thiophen-2-ylsulfonyl)-3-oxo...)
Show SMILES Clc1ccc2sc(cc2c1)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r|
Show InChI InChI=1S/C30H35ClN4O4S2/c31-23-8-10-27-22(16-23)17-29(40-27)41(38,39)35-14-11-32-30(37)26(35)18-28(36)33-25-6-4-5-21-15-20(7-9-24(21)25)19-34-12-2-1-3-13-34/h7-10,15-17,25-26H,1-6,11-14,18-19H2,(H,32,37)(H,33,36)/t25-,26?/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344098
PNG
(2-(1-(3-bromo-5-chlorothiophen-2-ylsulfonyl)-3-oxo...)
Show SMILES Clc1cc(Br)c(s1)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r|
Show InChI InChI=1S/C26H32BrClN4O4S2/c27-20-14-23(28)37-26(20)38(35,36)32-12-9-29-25(34)22(32)15-24(33)30-21-6-4-5-18-13-17(7-8-19(18)21)16-31-10-2-1-3-11-31/h7-8,13-14,21-22H,1-6,9-12,15-16H2,(H,29,34)(H,30,33)/t21-,22?/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6
More data for this
Ligand-Target Pair
AVPR1A


(RAT)
BDBM50108501
PNG
(2-Methyl-furan-3-carboxylic acid (4-{5-[2-(4-dimet...)
Show SMILES CN(C)C1CCN(CC1)C(=O)\C=C1/c2ccccc2N(CCC1(F)F)C(=O)c1ccc(NC(=O)c2ccoc2C)cc1
Show InChI InChI=1S/C32H34F2N4O4/c1-21-25(14-19-42-21)30(40)35-23-10-8-22(9-11-23)31(41)38-18-15-32(33,34)27(26-6-4-5-7-28(26)38)20-29(39)37-16-12-24(13-17-37)36(2)3/h4-11,14,19-20,24H,12-13,15-18H2,1-3H3,(H,35,40)/b27-20+
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0.102n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity towards vasopressin (V1A) receptor in rat liver membrane using [3H]AVP as radioligand


Bioorg Med Chem Lett 12: 229-32 (2001)


BindingDB Entry DOI: 10.7270/Q2R78FQP
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344111
PNG
(CHEMBL1777969 | N-((R)-6-((4-methylpiperidin-1-yl)...)
Show SMILES CC1CCN(Cc2ccc3[C@@H](CCCc3c2)NC(=O)C[C@H]2N(CCNC2=O)S(=O)(=O)c2ccc(C)cc2)CC1 |r|
Show InChI InChI=1S/C30H40N4O4S/c1-21-6-9-25(10-7-21)39(37,38)34-17-14-31-30(36)28(34)19-29(35)32-27-5-3-4-24-18-23(8-11-26(24)27)20-33-15-12-22(2)13-16-33/h6-11,18,22,27-28H,3-5,12-17,19-20H2,1-2H3,(H,31,36)(H,32,35)/t27-,28-/m1/s1
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0.110n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8977
PNG
(CHEMBL175949 | N-[3-(1,2,3,4-Tetrahydroacridin-9-y...)
Show SMILES CC(=O)N(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H42N4OS/c1-25(40)39(23-12-21-36-34-26-13-2-6-17-30(26)37-31-18-7-3-14-27(31)34)22-10-11-24-41-35-28-15-4-8-19-32(28)38-33-20-9-5-16-29(33)35/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,36,37)
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0.110n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50271470
PNG
(CHEMBL499224 | N-(2-Hydroxyethyl)-N-(1,2,3,4-tetra...)
Show SMILES OCCN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H45N5O/c41-25-24-40(23-11-21-37-35-28-14-3-7-18-32(28)39-33-19-8-4-15-29(33)35)22-10-9-20-36-34-26-12-1-5-16-30(26)38-31-17-6-2-13-27(31)34/h1,3,5,7,12,14,16,18,41H,2,4,6,8-11,13,15,17,19-25H2,(H,36,38)(H,37,39)
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0.119n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344097
PNG
(2-(1-(4-methyl-3-(trifluoromethyl)phenylsulfonyl)-...)
Show SMILES Cc1ccc(cc1C(F)(F)F)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r|
Show InChI InChI=1S/C30H37F3N4O4S/c1-20-8-10-23(17-25(20)30(31,32)33)42(40,41)37-15-12-34-29(39)27(37)18-28(38)35-26-7-5-6-22-16-21(9-11-24(22)26)19-36-13-3-2-4-14-36/h8-11,16-17,26-27H,2-7,12-15,18-19H2,1H3,(H,34,39)(H,35,38)/t26-,27?/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50429213
PNG
(CHEMBL2332262)
Show SMILES CN(C(=O)Cn1c2cc(cc3CCCn(c23)c1=O)-c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H22ClN3O2/c1-27(21-11-9-20(26)10-12-21)23(30)16-29-22-15-19(17-6-3-2-4-7-17)14-18-8-5-13-28(24(18)22)25(29)31/h2-4,6-7,9-12,14-15H,5,8,13,16H2,1H3
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0.130n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat kidney mitochondria after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem 21: 1257-67 (2013)


Article DOI: 10.1016/j.bmc.2012.12.024
BindingDB Entry DOI: 10.7270/Q28053ZS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50271471
PNG
(1,4-bis[3-(1,2,3,4-Tetrahydroacridin-9-yl)aminopro...)
Show SMILES C(CNc1c2CCCCc2nc2ccccc12)CN1CCN(CCCNc2c3CCCCc3nc3ccccc23)CC1
Show InChI InChI=1S/C36H46N6/c1-5-15-31-27(11-1)35(28-12-2-6-16-32(28)39-31)37-19-9-21-41-23-25-42(26-24-41)22-10-20-38-36-29-13-3-7-17-33(29)40-34-18-8-4-14-30(34)36/h1,3,5,7,11,13,15,17H,2,4,6,8-10,12,14,16,18-26H2,(H,37,39)(H,38,40)
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0.136n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Japan Tobacco Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 296: 420-5 (2001)


Article DOI: 10.1111/cbdd.12686
BindingDB Entry DOI: 10.7270/Q2VH5MCT
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344096
PNG
(2-(3-oxo-1-(3-(trifluoromethyl)phenylsulfonyl)pipe...)
Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r|
Show InChI InChI=1S/C29H35F3N4O4S/c30-29(31,32)22-7-5-8-23(17-22)41(39,40)36-15-12-33-28(38)26(36)18-27(37)34-25-9-4-6-21-16-20(10-11-24(21)25)19-35-13-2-1-3-14-35/h5,7-8,10-11,16-17,25-26H,1-4,6,9,12-15,18-19H2,(H,33,38)(H,34,37)/t25-,26?/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344100
PNG
(2-((2R)-1-((4-methylphenyl)sulfonyl)-3-oxo-2-piper...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r|
Show InChI InChI=1S/C29H38N4O4S/c1-21-8-11-24(12-9-21)38(36,37)33-17-14-30-29(35)27(33)19-28(34)31-26-7-5-6-23-18-22(10-13-25(23)26)20-32-15-3-2-4-16-32/h8-13,18,26-27H,2-7,14-17,19-20H2,1H3,(H,30,35)(H,31,34)/t26-,27-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344100
PNG
(2-((2R)-1-((4-methylphenyl)sulfonyl)-3-oxo-2-piper...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r|
Show InChI InChI=1S/C29H38N4O4S/c1-21-8-11-24(12-9-21)38(36,37)33-17-14-30-29(35)27(33)19-28(34)31-26-7-5-6-23-18-22(10-13-25(23)26)20-32-15-3-2-4-16-32/h8-13,18,26-27H,2-7,14-17,19-20H2,1H3,(H,30,35)(H,31,34)/t26-,27-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(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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0.160n/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
Cholinesterases


(Homo sapiens (Human))
BDBM50271468
PNG
(CHEMBL490060 | N-Ethyl-N-(1,2,3,4-tetrahydroacridi...)
Show SMILES CCN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H45N5/c1-2-40(25-13-23-37-35-28-16-5-9-20-32(28)39-33-21-10-6-17-29(33)35)24-12-11-22-36-34-26-14-3-7-18-30(26)38-31-19-8-4-15-27(31)34/h3,5,7,9,14,16,18,20H,2,4,6,8,10-13,15,17,19,21-25H2,1H3,(H,36,38)(H,37,39)
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0.162n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344087
PNG
(2-(1-(3,4-dichlorophenylsulfonyl)-3-oxopiperazin-2...)
Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r|
Show InChI InChI=1S/C28H34Cl2N4O4S/c29-23-10-8-21(16-24(23)30)39(37,38)34-14-11-31-28(36)26(34)17-27(35)32-25-6-4-5-20-15-19(7-9-22(20)25)18-33-12-2-1-3-13-33/h7-10,15-16,25-26H,1-6,11-14,17-18H2,(H,31,36)(H,32,35)/t25-,26?/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50317865
PNG
(2-(2-(4-tert-Butylphenylthio)ethyl)-1H-imidazole |...)
Show SMILES CC(C)(C)c1ccc(SCCc2cnc[nH]2)cc1
Show InChI InChI=1S/C15H20N2S/c1-15(2,3)12-4-6-14(7-5-12)18-9-8-13-10-16-11-17-13/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)
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0.170n/an/an/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H[N-alpha-methylhistamine form human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation co...


J Med Chem 53: 3840-4 (2010)


Article DOI: 10.1021/jm901890s
BindingDB Entry DOI: 10.7270/Q21Z44KC
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50421113
PNG
(CHEMBL2088371)
Show SMILES CN(C(=O)Cn1c2cc(Br)ccc2oc1=O)c1ccccc1
Show InChI InChI=1S/C16H13BrN2O3/c1-18(12-5-3-2-4-6-12)15(20)10-19-13-9-11(17)7-8-14(13)22-16(19)21/h2-9H,10H2,1H3
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0.180n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting


Bioorg Med Chem 20: 5568-82 (2012)


Article DOI: 10.1016/j.bmc.2012.07.023
BindingDB Entry DOI: 10.7270/Q2DF6SGW
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344110
PNG
(2-((R)-3-oxo-1-tosylpiperazin-2-yl)-N-((R)-7-(pipe...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc12 |r|
Show InChI InChI=1S/C28H36N4O5S/c1-20-5-8-22(9-6-20)38(35,36)32-15-12-29-28(34)25(32)18-27(33)30-24-11-16-37-26-17-21(7-10-23(24)26)19-31-13-3-2-4-14-31/h5-10,17,24-25H,2-4,11-16,18-19H2,1H3,(H,29,34)(H,30,33)/t24-,25-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50362363
PNG
(CHEMBL1939758)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C=CNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCC3)ccc12 |r,c:12|
Show InChI InChI=1S/C28H34N4O4S/c1-20-7-10-23(11-8-20)37(35,36)32-16-13-29-28(34)26(32)18-27(33)30-25-6-4-5-22-17-21(9-12-24(22)25)19-31-14-2-3-15-31/h7-13,16-17,25-26H,2-6,14-15,18-19H2,1H3,(H,29,34)(H,30,33)/t25-,26-/m1/s1
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0.197n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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<0.200<-55.4 1n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50429219
PNG
(CHEMBL2332256)
Show SMILES CN(C(=O)Cn1c2cc(cc3OCCn(c23)c1=O)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H21N3O3/c1-25(19-10-6-3-7-11-19)22(28)16-27-20-14-18(17-8-4-2-5-9-17)15-21-23(20)26(24(27)29)12-13-30-21/h2-11,14-15H,12-13,16H2,1H3
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0.210n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat kidney mitochondria after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem 21: 1257-67 (2013)


Article DOI: 10.1016/j.bmc.2012.12.024
BindingDB Entry DOI: 10.7270/Q28053ZS
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344092
PNG
(2-(1-(2,4-dichlorophenylsulfonyl)-3-oxopiperazin-2...)
Show SMILES Clc1ccc(c(Cl)c1)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r|
Show InChI InChI=1S/C28H34Cl2N4O4S/c29-21-8-10-26(23(30)16-21)39(37,38)34-14-11-31-28(36)25(34)17-27(35)32-24-6-4-5-20-15-19(7-9-22(20)24)18-33-12-2-1-3-13-33/h7-10,15-16,24-25H,1-6,11-14,17-18H2,(H,31,36)(H,32,35)/t24-,25?/m1/s1
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0.210n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50421106
PNG
(CHEMBL2088364)
Show SMILES CN(C(=O)Cn1c2cc(ccc2oc1=O)-c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H17ClN2O3/c1-24(18-10-8-17(23)9-11-18)21(26)14-25-19-13-16(15-5-3-2-4-6-15)7-12-20(19)28-22(25)27/h2-13H,14H2,1H3
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0.210n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in rat Sprague-Dawley kidney membranes after 1 hr by liquid scintillation counting


Bioorg Med Chem 20: 5568-82 (2012)


Article DOI: 10.1016/j.bmc.2012.07.023
BindingDB Entry DOI: 10.7270/Q2DF6SGW
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344119
PNG
(CHEMBL1777977 | N-((R)-6-((cyclopropylmethylamino)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CNCC3CC3)ccc12 |r|
Show InChI InChI=1S/C28H36N4O4S/c1-19-5-10-23(11-6-19)37(35,36)32-14-13-30-28(34)26(32)16-27(33)31-25-4-2-3-22-15-21(9-12-24(22)25)18-29-17-20-7-8-20/h5-6,9-12,15,20,25-26,29H,2-4,7-8,13-14,16-18H2,1H3,(H,30,34)(H,31,33)/t25-,26-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.115
BindingDB Entry DOI: 10.7270/Q2FX79R6
More data for this
Ligand-Target Pair
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