Found 1983 hits with Last Name = 'kaya' and Initial = 't' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Serine/threonine-protein kinase pim-1
(Homo sapiens (Human)) | BDBM106896
(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 | PDB
MMDB
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| Article
PubMed
| 0.00100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM106803
(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 | PDB
MMDB
KEGG
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.00100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | KEGG
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| 0.00100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50445133
(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 | PDB
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PC sid
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| Article
PubMed
| 0.00200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| PC cid
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PubMed
| 0.00200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
MMDB
KEGG
UniProtKB/SwissProt
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.00200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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-2
(Homo sapiens (Human)) | BDBM106896
(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 | PDB
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PubMed
| 0.00200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | KEGG
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.00300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
MMDB
KEGG
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 0.00400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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-1
(Homo sapiens (Human)) | BDBM106870
(US8592455, 70)Show SMILES C[C@@H]1C[C@H](N)C[C@@H](C1)c1ccncc1NC(=O)c1ccc(F)c(n1)-c1c(F)cccc1F |r,wU:6.8,3.3,1.0,(-.67,2.69,;-2,1.93,;-3.33,2.69,;-4.67,1.93,;-6,2.69,;-4.67,.38,;-3.33,-.38,;-2,.38,;-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/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1 | PDB
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| 0.00600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of PIM1 kinase (unknown origin) using Biotin-AGAGRSRHSSYPAGT-OH as substrate after 2 hrs by alphascreen assay |
J Med Chem 58: 8373-86 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01275
BindingDB Entry DOI: 10.7270/Q2H41VGN |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase pim-3
(Homo sapiens (Human)) | BDBM50445124
(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 | KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.00600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 0.00600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50445133
(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 | KEGG
UniProtKB/SwissProt
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.00700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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-3
(Homo sapiens (Human)) | BDBM106870
(US8592455, 70)Show SMILES C[C@@H]1C[C@H](N)C[C@@H](C1)c1ccncc1NC(=O)c1ccc(F)c(n1)-c1c(F)cccc1F |r,wU:6.8,3.3,1.0,(-.67,2.69,;-2,1.93,;-3.33,2.69,;-4.67,1.93,;-6,2.69,;-4.67,.38,;-3.33,-.38,;-2,.38,;-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/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1 | KEGG
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| 0.00900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of PIM3 kinase (unknown origin) using Biotin-AGAGRSRHSSYPAGT-OH as substrate after 2 hrs by alphascreen assay |
J Med Chem 58: 8373-86 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01275
BindingDB Entry DOI: 10.7270/Q2H41VGN |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50271367
(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) | PDB
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| 0.0120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(CHEMBL525622 | N,N,N-trimethyl-3-(2,2,2-trifluoroa...)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 | PDB
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| 0.0150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 0.0170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of PIM1 kinase (unknown origin) using Biotin-AGAGRSRHSSYPAGT-OH as substrate after 2 hrs by alphascreen assay |
J Med Chem 58: 8373-86 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01275
BindingDB Entry DOI: 10.7270/Q2H41VGN |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase pim-1
(Homo sapiens (Human)) | BDBM50387298
(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 | PDB
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| 0.0170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM106870
(US8592455, 70)Show SMILES C[C@@H]1C[C@H](N)C[C@@H](C1)c1ccncc1NC(=O)c1ccc(F)c(n1)-c1c(F)cccc1F |r,wU:6.8,3.3,1.0,(-.67,2.69,;-2,1.93,;-3.33,2.69,;-4.67,1.93,;-6,2.69,;-4.67,.38,;-3.33,-.38,;-2,.38,;-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/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1 | PDB
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| 0.0180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of PIM2 kinase (unknown origin) using Biotin-AGAGRSRHSSYPAGT-OH as substrate after 2 hrs by alphascreen assay |
J Med Chem 58: 8373-86 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01275
BindingDB Entry DOI: 10.7270/Q2H41VGN |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM10597
((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) | PDB
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| 0.0260 | -60.4 | n/a | n/a | n/a | n/a | n/a | 8.0 | 25 |
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 | |
Cannabinoid receptor 2
(MOUSE) | BDBM21280
(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 | PDB
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| 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Japan Tobacco Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 296: 420-5 (2001)
BindingDB Entry DOI: 10.7270/Q2VH5MCT |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM8965
(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) | PDB
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| 0.0600 | -58.3 | n/a | n/a | n/a | n/a | n/a | 8.0 | 25 |
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
(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 | PDB
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| 0.0770 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50271469
(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) | PDB
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| 0.0850 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Carboxylic ester hydrolase
(Equus caballus (Horse)) | BDBM8977
(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) | PDB
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| 0.110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50271470
(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) | PDB
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| 0.119 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Translocator protein
(Rattus norvegicus (rat)) | BDBM50429213
(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 | PDB
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| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50271471
(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) | PDB
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| 0.136 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 0.140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Japan Tobacco Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 296: 420-5 (2001)
BindingDB Entry DOI: 10.7270/Q2VH5MCT |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase pim-2
(Homo sapiens (Human)) | BDBM50387298
(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 | PDB
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| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of PIM2 kinase (unknown origin) using Biotin-AGAGRSRHSSYPAGT-OH as substrate after 2 hrs by alphascreen assay |
J Med Chem 58: 8373-86 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01275
BindingDB Entry DOI: 10.7270/Q2H41VGN |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase pim-2
(Homo sapiens (Human)) | BDBM50387298
(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 | PDB
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| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50271468
(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) | PDB
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| 0.162 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Translocator protein
(Rattus norvegicus (rat)) | BDBM50421113
(CHEMBL2088371)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 | PDB
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| 0.180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM19423
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)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) | PDB
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| <0.200 | <-55.4 | 1 | n/a | n/a | n/a | n/a | 7.4 | 25 |
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 Structure (crystal) |
Translocator protein
(Rattus norvegicus (rat)) | BDBM50421106
(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 | PDB
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| 0.210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Translocator protein
(Rattus norvegicus (rat)) | BDBM50429219
(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 | PDB
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| 0.210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(Homo sapiens (Human)) | BDBM50271325
(CHEMBL451277 | N-{4-[(1,2,3,4-Tetrahydroacridin-9-...)Show SMILES CC(=O)N(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C35H43N5O/c1-25(41)40(24-12-22-37-35-28-15-4-8-19-32(28)39-33-20-9-5-16-29(33)35)23-11-10-21-36-34-26-13-2-6-17-30(26)38-31-18-7-3-14-27(31)34/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,36,38)(H,37,39) | PDB
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| 0.223 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein kinase pim-3
(Homo sapiens (Human)) | BDBM50387298
(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 | KEGG
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| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of PIM3 kinase (unknown origin) using Biotin-AGAGRSRHSSYPAGT-OH as substrate after 2 hrs by alphascreen assay |
J Med Chem 58: 8373-86 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01275
BindingDB Entry DOI: 10.7270/Q2H41VGN |
More data for this
Ligand-Target Pair | |
Translocator protein
(Rattus norvegicus (rat)) | BDBM50429217
(CHEMBL2332258)Show SMILES CN(Cc1ccccc1)C(=O)Cn1c2cc(cc3CCCn(c23)c1=O)-c1ccccc1 Show InChI InChI=1S/C26H25N3O2/c1-27(17-19-9-4-2-5-10-19)24(30)18-29-23-16-22(20-11-6-3-7-12-20)15-21-13-8-14-28(25(21)23)26(29)31/h2-7,9-12,15-16H,8,13-14,17-18H2,1H3 | PDB
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| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein kinase pim-3
(Homo sapiens (Human)) | BDBM50387298
(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 | KEGG
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| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Carboxylic ester hydrolase
(Equus caballus (Horse)) | BDBM8975
(CHEMBL179192 | N-[3-(1,2,3,4-Tetrahydroacridin-9-y...)Show SMILES CC(=O)N(CCCNc1c2CCCCc2nc2ccccc12)CCCSc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C34H40N4OS/c1-24(39)38(21-10-20-35-33-25-12-2-6-16-29(25)36-30-17-7-3-13-26(30)33)22-11-23-40-34-27-14-4-8-18-31(27)37-32-19-9-5-15-28(32)34/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,35,36) | PDB
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| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Cannabinoid receptor 2
(Rattus norvegicus (Rat)) | BDBM21280
(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 | PDB
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| 0.240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Japan Tobacco Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 296: 420-5 (2001)
BindingDB Entry DOI: 10.7270/Q2VH5MCT |
More data for this
Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50271323
(CHEMBL501587 | N-{4-[(1,2,3, 4-Tetrahydroacridin-9...)Show SMILES CC(=O)N(CCCCNc1c2CCCCc2nc2ccccc12)CCCSc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C35H42N4OS/c1-25(40)39(23-12-24-41-35-28-15-4-8-19-32(28)38-33-20-9-5-16-29(33)35)22-11-10-21-36-34-26-13-2-6-17-30(26)37-31-18-7-3-14-27(31)34/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,36,37) | PDB
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| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Siena
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BuChE |
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 | |
Translocator protein
(Rattus norvegicus (rat)) | BDBM50429216
(CHEMBL2332259)Show SMILES COc1cccc(c1)N(C)C(=O)Cn1c2cc(cc3CCCn(c23)c1=O)-c1ccccc1 Show InChI InChI=1S/C26H25N3O3/c1-27(21-11-6-12-22(16-21)32-2)24(30)17-29-23-15-20(18-8-4-3-5-9-18)14-19-10-7-13-28(25(19)23)26(29)31/h3-6,8-9,11-12,14-16H,7,10,13,17H2,1-2H3 | PDB
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| 0.280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM21281
((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 | PDB
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| 0.290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Japan Tobacco Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 296: 420-5 (2001)
BindingDB Entry DOI: 10.7270/Q2VH5MCT |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Translocator protein
(Rattus norvegicus (rat)) | BDBM50421116
(CHEMBL2088374)Show SMILES COc1ccc(cc1)-c1ccc2oc(=O)n(CC(=O)N(C)c3ccccc3)c2c1 Show InChI InChI=1S/C23H20N2O4/c1-24(18-6-4-3-5-7-18)22(26)15-25-20-14-17(10-13-21(20)29-23(25)27)16-8-11-19(28-2)12-9-16/h3-14H,15H2,1-2H3 | PDB
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| 0.290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Translocator protein
(Rattus norvegicus (rat)) | BDBM50429220
(CHEMBL2332255)Show SMILES CN(C(=O)Cn1c2cc(cc3CCCCn(c23)c1=O)-c1ccccc1)c1ccccc1 Show InChI InChI=1S/C26H25N3O2/c1-27(22-13-6-3-7-14-22)24(30)18-29-23-17-21(19-10-4-2-5-11-19)16-20-12-8-9-15-28(25(20)23)26(29)31/h2-7,10-11,13-14,16-17H,8-9,12,15,18H2,1H3 | PDB
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| Article
PubMed
| 0.320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Translocator protein
(Rattus norvegicus (rat)) | BDBM50421115
(CHEMBL2088373)Show SMILES COc1cccc(c1)-c1ccc2oc(=O)n(CC(=O)N(C)c3ccccc3)c2c1 Show InChI InChI=1S/C23H20N2O4/c1-24(18-8-4-3-5-9-18)22(26)15-25-20-14-17(11-12-21(20)29-23(25)27)16-7-6-10-19(13-16)28-2/h3-14H,15H2,1-2H3 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.330 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Translocator protein
(Rattus norvegicus (rat)) | BDBM50421123
(CHEMBL2088544)Show SMILES CN(C(=O)Cn1c2cc(ccc2oc1=O)N(C)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C23H21N3O3/c1-24(17-9-5-3-6-10-17)19-13-14-21-20(15-19)26(23(28)29-21)16-22(27)25(2)18-11-7-4-8-12-18/h3-15H,16H2,1-2H3 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.360 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
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