Found 6550 hits with Last Name = 'vo' 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
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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
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| PC cid
PC sid
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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-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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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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| 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
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| CHEMBL
PC cid
PC sid
UniChem
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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) 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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| 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
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| PC cid
PC sid
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| 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
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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
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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 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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PC sid
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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
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| 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 | |
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 | |
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50051007
((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbam...)Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1 | PDB
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| 0.0340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells |
J Med Chem 39: 1039-48 (1996)
Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT |
More data for this
Ligand-Target Pair | |
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50106407
(1-Dibutylcarbamoylmethyl-4-(2,3-dihydro-benzofuran...)Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(C)c(F)c1)C(O)=O)c1ccc2OCCc2c1 Show InChI InChI=1S/C30H39FN2O4/c1-4-6-13-32(14-7-5-2)27(34)19-33-18-24(21-10-11-26-22(16-21)12-15-37-26)28(30(35)36)29(33)23-9-8-20(3)25(31)17-23/h8-11,16-17,24,28-29H,4-7,12-15,18-19H2,1-3H3,(H,35,36)/t24-,28-,29+/m1/s1 | PDB
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| 0.0390 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against human Endothelin A receptor |
J Med Chem 44: 3978-84 (2001)
BindingDB Entry DOI: 10.7270/Q2JS9PR2 |
More data for this
Ligand-Target Pair | |
Endothelin-1 receptor
(RAT) | BDBM50051007
((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbam...)Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1 | PDB
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| 0.0470 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
binding affinity against human Endothelin A receptor |
J Med Chem 44: 3978-84 (2001)
BindingDB Entry DOI: 10.7270/Q2JS9PR2 |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 2
(RAT) | BDBM82421
(CAS_81858-94-8 | PYY, porcine)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O Show InChI InChI=1S/C189H287N53O59/c1-92(2)74-124(166(279)215-114(27-18-66-203-186(194)195)158(271)230-131(83-107-86-202-91-208-107)171(284)229-130(81-105-41-51-111(250)52-42-105)169(282)224-125(75-93(3)4)167(280)231-132(84-142(193)253)172(285)225-127(77-95(7)8)173(286)237-150(96(9)10)180(293)238-151(101(15)246)181(294)221-117(30-21-69-206-189(200)201)156(269)217-119(55-60-141(192)252)161(274)214-116(29-20-68-205-188(198)199)159(272)233-134(185(298)299)82-106-43-53-112(251)54-44-106)226-175(288)135(88-243)234-153(266)97(11)209-164(277)128(79-103-37-47-109(248)48-38-103)228-170(283)129(80-104-39-49-110(249)50-40-104)227-157(270)115(28-19-67-204-187(196)197)216-174(287)136(89-244)235-168(281)126(76-94(5)6)223-163(276)121(58-63-147(259)260)218-162(275)122(59-64-148(261)262)220-179(292)140-34-25-73-242(140)301(300)144(90-245)236-154(267)99(13)210-165(278)133(85-149(263)264)232-160(273)118(56-61-145(255)256)213-143(254)87-207-176(289)137-31-22-70-239(137)182(295)100(14)212-155(268)120(57-62-146(257)258)219-178(291)139-33-24-72-241(139)184(297)123(26-16-17-65-190)222-152(265)98(12)211-177(290)138-32-23-71-240(138)183(296)113(191)78-102-35-45-108(247)46-36-102/h35-54,86,91-101,113-140,144,150-151,243-251H,16-34,55-85,87-90,190-191H2,1-15H3,(H2,192,252)(H2,193,253)(H,202,208)(H,207,289)(H,209,277)(H,210,278)(H,211,290)(H,212,268)(H,213,254)(H,214,274)(H,215,279)(H,216,287)(H,217,269)(H,218,275)(H,219,291)(H,220,292)(H,221,294)(H,222,265)(H,223,276)(H,224,282)(H,225,285)(H,226,288)(H,227,270)(H,228,283)(H,229,284)(H,230,271)(H,231,280)(H,232,273)(H,233,272)(H,234,266)(H,235,281)(H,236,267)(H,237,286)(H,238,293)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,298,299)(H4,194,195,203)(H4,196,197,204)(H4,198,199,205)(H4,200,201,206)/t97-,98-,99-,100-,101+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,144+,150-,151-/m0/s1 | PDB
Reactome pathway
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| 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
U410
Curated by PDSP Ki Database
| |
Mol Pharmacol 60: 124-34 (2001)
Article DOI: 10.1124/mol.60.1.124
BindingDB Entry DOI: 10.7270/Q2C827VN |
More data for this
Ligand-Target Pair | |
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50050976
(4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...)Show SMILES CCCCN(CCCC)C(=O)CN1CC(C(C1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34) | PDB
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| 0.0690 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells |
J Med Chem 39: 1039-48 (1996)
Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 2
(RAT) | BDBM82420
(NPY, C2 | NPY, C2, porcine | PYY 3-36, porcine)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r,wU:14.21,2.2,79.80,95.96,96.98,110.111,130.131,45.51,60.63,wD:8.10,4.4,24.32,87.88,103.104,104.107,121.122,141.142,54.57,66.67,(12.61,11.35,;12.61,9.83,;11.32,9.08,;10.01,9.83,;11.32,7.56,;12.67,6.79,;14.07,7.56,;14.07,9.14,;15.42,6.79,;15.44,5.3,;14.12,4.5,;16.56,7.56,;17.92,6.79,;19.27,7.56,;17.92,5.19,;16.11,4.26,;16.11,3.19,;15.19,2.51,;15.5,1.43,;16.63,1.43,;17.08,2.47,;19.27,4.42,;19.27,2.82,;17.92,2.07,;20.68,2.03,;22.03,2.74,;22.06,4.3,;23.41,4.96,;23.41,6.5,;24.78,7.19,;26.07,6.34,;24.78,8.69,;20.68,.49,;22.03,-.24,;23.39,.55,;22.03,-1.86,;20.7,-2.63,;19.37,-1.86,;18.28,-2.95,;16.94,-2.18,;15.86,-3.27,;14.52,-2.5,;13.19,-3.27,;11.85,-2.5,;11.85,-.96,;10.52,-3.27,;10.92,-4.76,;9.59,-5.53,;9.98,-7.01,;8.65,-7.78,;9.05,-9.27,;9.19,-2.5,;7.85,-3.27,;7.85,-4.81,;6.52,-2.5,;6.52,-.96,;7.85,-.19,;5.19,-3.27,;3.7,-2.87,;3.7,-1.33,;2.37,-3.64,;2.37,-5.18,;3.7,-5.95,;.88,-3.24,;-.46,-4.01,;-.46,-5.55,;-1.94,-3.61,;-3.03,-4.7,;-1.94,-2.07,;-3.28,-1.3,;-3.28,.24,;-4.61,1.01,;-5.94,.24,;-7.43,.63,;-5.94,-1.3,;-4.61,-2.07,;9.97,6.79,;9.92,5.28,;8.55,7.56,;7.28,6.79,;7.28,5.25,;5.97,4.51,;4.74,5.28,;5.99,3.09,;5.87,7.56,;5.87,9.14,;4.58,6.79,;3.23,7.56,;3.23,9.08,;1.87,9.83,;1.89,11.25,;.52,9.23,;1.87,6.79,;1.89,5.3,;.54,7.52,;-.75,6.75,;-.69,5.28,;-1.94,4.38,;.56,4.61,;.75,3.01,;-2.12,7.52,;-2.14,9.1,;-3.47,6.67,;-4.85,7.5,;-4.91,9.04,;-3.58,9.66,;-6.12,9.79,;-6.22,6.67,;-6.26,5.15,;-7.55,7.52,;-8.99,6.75,;-8.91,5.28,;-10.24,4.42,;-10.13,2.94,;-11.44,2.13,;-11.44,.59,;-12.71,-.2,;-10.11,-.09,;-10.34,7.52,;-10.26,8.98,;-11.57,6.67,;-13.03,7.46,;-12.94,9,;-14.27,9.71,;-14.25,11.23,;-12.96,11.91,;-15.52,11.91,;-14.32,6.73,;-14.32,5.17,;-15.63,7.46,;-17,6.63,;-16.98,5.11,;-18.19,4.3,;-18.12,2.82,;-19.39,2.01,;-19.27,.53,;-20.52,-.32,;-18.04,-.2,;-18.41,7.4,;-18.37,8.85,;-19.77,6.52,;-21.16,7.29,;-21.18,8.85,;-22.24,9.58,;-23.62,8.94,;-24.89,9.71,;-24.86,11.27,;-26.07,12.08,;-23.53,11.93,;-22.2,11.1,;-22.72,6.57,;-24.05,7.73,;-22.72,5.17,)| Show InChI InChI=1S/C96H160N32O23S2/c1-8-51(5)75(127-90(148)71(48-153)125-85(143)67(43-56-45-108-49-113-56)121-81(139)61(21-17-37-110-94(102)103)114-74(135)24-13-11-10-12-16-36-109-80(138)60(20-14-15-35-97)115-88(146)69(46-129)123-89(147)70(47-152)124-79(137)59(98)41-54-25-29-57(131)30-26-54)91(149)122-68(44-73(100)134)86(144)120-66(40-50(3)4)87(145)126-76(52(6)9-2)92(150)128-77(53(7)130)93(151)118-63(23-19-39-112-96(106)107)82(140)117-64(33-34-72(99)133)84(142)116-62(22-18-38-111-95(104)105)83(141)119-65(78(101)136)42-55-27-31-58(132)32-28-55/h25-32,45,49-53,59-71,75-77,129-132,152-153H,8-24,33-44,46-48,97-98H2,1-7H3,(H2,99,133)(H2,100,134)(H2,101,136)(H,108,113)(H,109,138)(H,114,135)(H,115,146)(H,116,142)(H,117,140)(H,118,151)(H,119,141)(H,120,144)(H,121,139)(H,122,149)(H,123,147)(H,124,137)(H,125,143)(H,126,145)(H,127,148)(H,128,150)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t51-,52+,53+,59+,60+,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,75-,76-,77-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
U410
Curated by PDSP Ki Database
| |
Mol Pharmacol 60: 124-34 (2001)
Article DOI: 10.1124/mol.60.1.124
BindingDB Entry DOI: 10.7270/Q2C827VN |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 2
(RAT) | BDBM82421
(CAS_81858-94-8 | PYY, porcine)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O Show InChI InChI=1S/C189H287N53O59/c1-92(2)74-124(166(279)215-114(27-18-66-203-186(194)195)158(271)230-131(83-107-86-202-91-208-107)171(284)229-130(81-105-41-51-111(250)52-42-105)169(282)224-125(75-93(3)4)167(280)231-132(84-142(193)253)172(285)225-127(77-95(7)8)173(286)237-150(96(9)10)180(293)238-151(101(15)246)181(294)221-117(30-21-69-206-189(200)201)156(269)217-119(55-60-141(192)252)161(274)214-116(29-20-68-205-188(198)199)159(272)233-134(185(298)299)82-106-43-53-112(251)54-44-106)226-175(288)135(88-243)234-153(266)97(11)209-164(277)128(79-103-37-47-109(248)48-38-103)228-170(283)129(80-104-39-49-110(249)50-40-104)227-157(270)115(28-19-67-204-187(196)197)216-174(287)136(89-244)235-168(281)126(76-94(5)6)223-163(276)121(58-63-147(259)260)218-162(275)122(59-64-148(261)262)220-179(292)140-34-25-73-242(140)301(300)144(90-245)236-154(267)99(13)210-165(278)133(85-149(263)264)232-160(273)118(56-61-145(255)256)213-143(254)87-207-176(289)137-31-22-70-239(137)182(295)100(14)212-155(268)120(57-62-146(257)258)219-178(291)139-33-24-72-241(139)184(297)123(26-16-17-65-190)222-152(265)98(12)211-177(290)138-32-23-71-240(138)183(296)113(191)78-102-35-45-108(247)46-36-102/h35-54,86,91-101,113-140,144,150-151,243-251H,16-34,55-85,87-90,190-191H2,1-15H3,(H2,192,252)(H2,193,253)(H,202,208)(H,207,289)(H,209,277)(H,210,278)(H,211,290)(H,212,268)(H,213,254)(H,214,274)(H,215,279)(H,216,287)(H,217,269)(H,218,275)(H,219,291)(H,220,292)(H,221,294)(H,222,265)(H,223,276)(H,224,282)(H,225,285)(H,226,288)(H,227,270)(H,228,283)(H,229,284)(H,230,271)(H,231,280)(H,232,273)(H,233,272)(H,234,266)(H,235,281)(H,236,267)(H,237,286)(H,238,293)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,298,299)(H4,194,195,203)(H4,196,197,204)(H4,198,199,205)(H4,200,201,206)/t97-,98-,99-,100-,101+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,144+,150-,151-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
U410
Curated by PDSP Ki Database
| |
Mol Pharmacol 60: 124-34 (2001)
Article DOI: 10.1124/mol.60.1.124
BindingDB Entry DOI: 10.7270/Q2C827VN |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(RAT) | BDBM86689
(CAS_84371-65-3 | NSC_55245 | RU-486)Show SMILES CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(CC12C)c1ccc(cc1)N(C)C |c:18,t:11| Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 191-200 (2005)
Article DOI: 10.1124/jpet.104.081257
BindingDB Entry DOI: 10.7270/Q2FT8J68 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM18627
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)N(C)C |r,c:14,20| Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151078
((4R)-4-[(1S,2S,5S,7R,9R,10R,11S,14R,15R,16S)-5-[3-...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@](O)(CCCN(C)c5ccc(cc5)[C@H]5C[C@@]6(C)[C@@H](CC[C@@]6(O)C#C)[C@@H]6CCC7=CC(=O)CCC7=C56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |t:46,53| Show InChI InChI=1S/C54H75NO7/c1-7-54(62)23-21-42-39-16-12-34-27-37(56)15-17-38(34)48(39)40(31-51(42,54)4)33-10-13-36(14-11-33)55(6)26-8-22-53(61)25-24-50(3)35(30-53)28-45(57)49-43-19-18-41(32(2)9-20-47(59)60)52(43,5)46(58)29-44(49)50/h1,10-11,13-14,27,32,35,39-46,49,57-58,61-62H,8-9,12,15-26,28-31H2,2-6H3,(H,59,60)/t32-,35-,39+,40-,41-,42+,43+,44+,45-,46+,49+,50+,51+,52-,53-,54+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 2
(RAT) | BDBM82420
(NPY, C2 | NPY, C2, porcine | PYY 3-36, porcine)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r,wU:14.21,2.2,79.80,95.96,96.98,110.111,130.131,45.51,60.63,wD:8.10,4.4,24.32,87.88,103.104,104.107,121.122,141.142,54.57,66.67,(12.61,11.35,;12.61,9.83,;11.32,9.08,;10.01,9.83,;11.32,7.56,;12.67,6.79,;14.07,7.56,;14.07,9.14,;15.42,6.79,;15.44,5.3,;14.12,4.5,;16.56,7.56,;17.92,6.79,;19.27,7.56,;17.92,5.19,;16.11,4.26,;16.11,3.19,;15.19,2.51,;15.5,1.43,;16.63,1.43,;17.08,2.47,;19.27,4.42,;19.27,2.82,;17.92,2.07,;20.68,2.03,;22.03,2.74,;22.06,4.3,;23.41,4.96,;23.41,6.5,;24.78,7.19,;26.07,6.34,;24.78,8.69,;20.68,.49,;22.03,-.24,;23.39,.55,;22.03,-1.86,;20.7,-2.63,;19.37,-1.86,;18.28,-2.95,;16.94,-2.18,;15.86,-3.27,;14.52,-2.5,;13.19,-3.27,;11.85,-2.5,;11.85,-.96,;10.52,-3.27,;10.92,-4.76,;9.59,-5.53,;9.98,-7.01,;8.65,-7.78,;9.05,-9.27,;9.19,-2.5,;7.85,-3.27,;7.85,-4.81,;6.52,-2.5,;6.52,-.96,;7.85,-.19,;5.19,-3.27,;3.7,-2.87,;3.7,-1.33,;2.37,-3.64,;2.37,-5.18,;3.7,-5.95,;.88,-3.24,;-.46,-4.01,;-.46,-5.55,;-1.94,-3.61,;-3.03,-4.7,;-1.94,-2.07,;-3.28,-1.3,;-3.28,.24,;-4.61,1.01,;-5.94,.24,;-7.43,.63,;-5.94,-1.3,;-4.61,-2.07,;9.97,6.79,;9.92,5.28,;8.55,7.56,;7.28,6.79,;7.28,5.25,;5.97,4.51,;4.74,5.28,;5.99,3.09,;5.87,7.56,;5.87,9.14,;4.58,6.79,;3.23,7.56,;3.23,9.08,;1.87,9.83,;1.89,11.25,;.52,9.23,;1.87,6.79,;1.89,5.3,;.54,7.52,;-.75,6.75,;-.69,5.28,;-1.94,4.38,;.56,4.61,;.75,3.01,;-2.12,7.52,;-2.14,9.1,;-3.47,6.67,;-4.85,7.5,;-4.91,9.04,;-3.58,9.66,;-6.12,9.79,;-6.22,6.67,;-6.26,5.15,;-7.55,7.52,;-8.99,6.75,;-8.91,5.28,;-10.24,4.42,;-10.13,2.94,;-11.44,2.13,;-11.44,.59,;-12.71,-.2,;-10.11,-.09,;-10.34,7.52,;-10.26,8.98,;-11.57,6.67,;-13.03,7.46,;-12.94,9,;-14.27,9.71,;-14.25,11.23,;-12.96,11.91,;-15.52,11.91,;-14.32,6.73,;-14.32,5.17,;-15.63,7.46,;-17,6.63,;-16.98,5.11,;-18.19,4.3,;-18.12,2.82,;-19.39,2.01,;-19.27,.53,;-20.52,-.32,;-18.04,-.2,;-18.41,7.4,;-18.37,8.85,;-19.77,6.52,;-21.16,7.29,;-21.18,8.85,;-22.24,9.58,;-23.62,8.94,;-24.89,9.71,;-24.86,11.27,;-26.07,12.08,;-23.53,11.93,;-22.2,11.1,;-22.72,6.57,;-24.05,7.73,;-22.72,5.17,)| Show InChI InChI=1S/C96H160N32O23S2/c1-8-51(5)75(127-90(148)71(48-153)125-85(143)67(43-56-45-108-49-113-56)121-81(139)61(21-17-37-110-94(102)103)114-74(135)24-13-11-10-12-16-36-109-80(138)60(20-14-15-35-97)115-88(146)69(46-129)123-89(147)70(47-152)124-79(137)59(98)41-54-25-29-57(131)30-26-54)91(149)122-68(44-73(100)134)86(144)120-66(40-50(3)4)87(145)126-76(52(6)9-2)92(150)128-77(53(7)130)93(151)118-63(23-19-39-112-96(106)107)82(140)117-64(33-34-72(99)133)84(142)116-62(22-18-38-111-95(104)105)83(141)119-65(78(101)136)42-55-27-31-58(132)32-28-55/h25-32,45,49-53,59-71,75-77,129-132,152-153H,8-24,33-44,46-48,97-98H2,1-7H3,(H2,99,133)(H2,100,134)(H2,101,136)(H,108,113)(H,109,138)(H,114,135)(H,115,146)(H,116,142)(H,117,140)(H,118,151)(H,119,141)(H,120,144)(H,121,139)(H,122,149)(H,123,147)(H,124,137)(H,125,143)(H,126,145)(H,127,148)(H,128,150)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t51-,52+,53+,59+,60+,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,75-,76-,77-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
U410
Curated by PDSP Ki Database
| |
Mol Pharmacol 60: 124-34 (2001)
Article DOI: 10.1124/mol.60.1.124
BindingDB Entry DOI: 10.7270/Q2C827VN |
More data for this
Ligand-Target Pair | |
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50066370
(5-Methyl-pyridine-2-sulfonic acid {6-(2-hydroxy-et...)Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(nc1OCCO)-c1ccnc(c1)-c1nnn[nH]1 Show InChI InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO) |
J Med Chem 41: 3261-75 (1998)
Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4 |
More data for this
Ligand-Target Pair | |
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50050964
(4-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)Show SMILES CCCc1cc(ccc1OC(C(=O)NS(=O)(=O)c1ccc(cc1)C(C)C)c1ccc2OCOc2c1)C(O)=O Show InChI InChI=1S/C28H29NO8S/c1-4-5-19-14-21(28(31)32)9-12-23(19)37-26(20-8-13-24-25(15-20)36-16-35-24)27(30)29-38(33,34)22-10-6-18(7-11-22)17(2)3/h6-15,17,26H,4-5,16H2,1-3H3,(H,29,30)(H,31,32) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells |
J Med Chem 39: 1039-48 (1996)
Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 2
(RAT) | BDBM82420
(NPY, C2 | NPY, C2, porcine | PYY 3-36, porcine)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r,wU:14.21,2.2,79.80,95.96,96.98,110.111,130.131,45.51,60.63,wD:8.10,4.4,24.32,87.88,103.104,104.107,121.122,141.142,54.57,66.67,(12.61,11.35,;12.61,9.83,;11.32,9.08,;10.01,9.83,;11.32,7.56,;12.67,6.79,;14.07,7.56,;14.07,9.14,;15.42,6.79,;15.44,5.3,;14.12,4.5,;16.56,7.56,;17.92,6.79,;19.27,7.56,;17.92,5.19,;16.11,4.26,;16.11,3.19,;15.19,2.51,;15.5,1.43,;16.63,1.43,;17.08,2.47,;19.27,4.42,;19.27,2.82,;17.92,2.07,;20.68,2.03,;22.03,2.74,;22.06,4.3,;23.41,4.96,;23.41,6.5,;24.78,7.19,;26.07,6.34,;24.78,8.69,;20.68,.49,;22.03,-.24,;23.39,.55,;22.03,-1.86,;20.7,-2.63,;19.37,-1.86,;18.28,-2.95,;16.94,-2.18,;15.86,-3.27,;14.52,-2.5,;13.19,-3.27,;11.85,-2.5,;11.85,-.96,;10.52,-3.27,;10.92,-4.76,;9.59,-5.53,;9.98,-7.01,;8.65,-7.78,;9.05,-9.27,;9.19,-2.5,;7.85,-3.27,;7.85,-4.81,;6.52,-2.5,;6.52,-.96,;7.85,-.19,;5.19,-3.27,;3.7,-2.87,;3.7,-1.33,;2.37,-3.64,;2.37,-5.18,;3.7,-5.95,;.88,-3.24,;-.46,-4.01,;-.46,-5.55,;-1.94,-3.61,;-3.03,-4.7,;-1.94,-2.07,;-3.28,-1.3,;-3.28,.24,;-4.61,1.01,;-5.94,.24,;-7.43,.63,;-5.94,-1.3,;-4.61,-2.07,;9.97,6.79,;9.92,5.28,;8.55,7.56,;7.28,6.79,;7.28,5.25,;5.97,4.51,;4.74,5.28,;5.99,3.09,;5.87,7.56,;5.87,9.14,;4.58,6.79,;3.23,7.56,;3.23,9.08,;1.87,9.83,;1.89,11.25,;.52,9.23,;1.87,6.79,;1.89,5.3,;.54,7.52,;-.75,6.75,;-.69,5.28,;-1.94,4.38,;.56,4.61,;.75,3.01,;-2.12,7.52,;-2.14,9.1,;-3.47,6.67,;-4.85,7.5,;-4.91,9.04,;-3.58,9.66,;-6.12,9.79,;-6.22,6.67,;-6.26,5.15,;-7.55,7.52,;-8.99,6.75,;-8.91,5.28,;-10.24,4.42,;-10.13,2.94,;-11.44,2.13,;-11.44,.59,;-12.71,-.2,;-10.11,-.09,;-10.34,7.52,;-10.26,8.98,;-11.57,6.67,;-13.03,7.46,;-12.94,9,;-14.27,9.71,;-14.25,11.23,;-12.96,11.91,;-15.52,11.91,;-14.32,6.73,;-14.32,5.17,;-15.63,7.46,;-17,6.63,;-16.98,5.11,;-18.19,4.3,;-18.12,2.82,;-19.39,2.01,;-19.27,.53,;-20.52,-.32,;-18.04,-.2,;-18.41,7.4,;-18.37,8.85,;-19.77,6.52,;-21.16,7.29,;-21.18,8.85,;-22.24,9.58,;-23.62,8.94,;-24.89,9.71,;-24.86,11.27,;-26.07,12.08,;-23.53,11.93,;-22.2,11.1,;-22.72,6.57,;-24.05,7.73,;-22.72,5.17,)| Show InChI InChI=1S/C96H160N32O23S2/c1-8-51(5)75(127-90(148)71(48-153)125-85(143)67(43-56-45-108-49-113-56)121-81(139)61(21-17-37-110-94(102)103)114-74(135)24-13-11-10-12-16-36-109-80(138)60(20-14-15-35-97)115-88(146)69(46-129)123-89(147)70(47-152)124-79(137)59(98)41-54-25-29-57(131)30-26-54)91(149)122-68(44-73(100)134)86(144)120-66(40-50(3)4)87(145)126-76(52(6)9-2)92(150)128-77(53(7)130)93(151)118-63(23-19-39-112-96(106)107)82(140)117-64(33-34-72(99)133)84(142)116-62(22-18-38-111-95(104)105)83(141)119-65(78(101)136)42-55-27-31-58(132)32-28-55/h25-32,45,49-53,59-71,75-77,129-132,152-153H,8-24,33-44,46-48,97-98H2,1-7H3,(H2,99,133)(H2,100,134)(H2,101,136)(H,108,113)(H,109,138)(H,114,135)(H,115,146)(H,116,142)(H,117,140)(H,118,151)(H,119,141)(H,120,144)(H,121,139)(H,122,149)(H,123,147)(H,124,137)(H,125,143)(H,126,145)(H,127,148)(H,128,150)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t51-,52+,53+,59+,60+,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,75-,76-,77-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
U410
Curated by PDSP Ki Database
| |
Mol Pharmacol 60: 124-34 (2001)
Article DOI: 10.1124/mol.60.1.124
BindingDB Entry DOI: 10.7270/Q2C827VN |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151076
((4R)-4-[(1S,2S,7R,10R,11S,14R,15R,16S)-5-[2-({4-[(...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:58,65| Show InChI InChI=1S/C53H73NO6/c1-7-53(59)25-23-44-41-16-11-34-28-37(55)15-18-39(34)49(41)42(31-51(44,53)4)33-9-13-36(14-10-33)54(6)26-27-60-38-22-24-50(3)35(29-38)12-17-40-45-20-19-43(32(2)8-21-48(57)58)52(45,5)47(56)30-46(40)50/h1,9-10,13-14,28,32,35,38,40-47,56,59H,8,11-12,15-27,29-31H2,2-6H3,(H,57,58)/t32-,35-,38?,40+,41+,42-,43-,44+,45+,46+,47+,50+,51+,52-,53+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
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
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 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
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 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 | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50410188
(CHEMBL2096708)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCOCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:62,69| Show InChI InChI=1S/C55H77NO8/c1-7-55(62)23-21-44-41-15-11-35-28-38(57)14-16-40(35)50(41)42(32-53(44,55)4)34-9-12-37(13-10-34)56(6)24-25-63-26-27-64-39-20-22-52(3)36(29-39)30-47(58)51-45-18-17-43(33(2)8-19-49(60)61)54(45,5)48(59)31-46(51)52/h1,9-10,12-13,28,33,36,39,41-48,51,58-59,62H,8,11,14-27,29-32H2,2-6H3,(H,60,61)/t33-,36+,39+,41+,42-,43-,44+,45+,46+,47-,48+,51+,52+,53+,54-,55+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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| 0.170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50034267
(3-(benzo[d][1,3]dioxol-5-yl)-5-hydroxy-5-(4-methox...)Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1 |c:14| Show InChI InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3 | PDB
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| 0.170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells |
J Med Chem 39: 1039-48 (1996)
Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT |
More data for this
Ligand-Target Pair | |
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50034263
(CHEMBL25438 | PD-156707 | Sodium; (Z)-2-benzo[1,3]...)Show SMILES COc1ccc(cc1)C(=O)C(\Cc1cc(OC)c(OC)c(OC)c1)=C(/C([O-])=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C28H26O9/c1-32-19-8-5-17(6-9-19)26(29)20(11-16-12-23(33-2)27(35-4)24(13-16)34-3)25(28(30)31)18-7-10-21-22(14-18)37-15-36-21/h5-10,12-14H,11,15H2,1-4H3,(H,30,31)/p-1/b25-20- | PDB
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| 0.170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO) |
J Med Chem 41: 3261-75 (1998)
Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151077
((4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R)-5-[2-({4-[(1...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3CC[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:58,65| Show InChI InChI=1S/C53H73NO6/c1-7-53(59)25-22-43-40-15-11-34-28-37(55)14-16-39(34)48(40)41(31-52(43,53)5)33-9-12-36(13-10-33)54(6)26-27-60-38-20-23-50(3)35(29-38)30-46(56)49-44-18-17-42(32(2)8-19-47(57)58)51(44,4)24-21-45(49)50/h1,9-10,12-13,28,32,35,38,40-46,49,56,59H,8,11,14-27,29-31H2,2-6H3,(H,57,58)/t32-,35+,38?,40+,41-,42-,43+,44+,45+,46-,49+,50+,51-,52+,53+/m1/s1 | PDB
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| 0.180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Endothelin-1 receptor
(Homo sapiens (Human)) | BDBM50041617
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...)Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1 | PDB
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| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Ability of the compound to displace endothelin ([125I]-ET-1) from human Endothelin A receptor |
J Med Chem 40: 3217-27 (1997)
Article DOI: 10.1021/jm970101g
BindingDB Entry DOI: 10.7270/Q2C24VJR |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50410187
(CHEMBL2096804)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCOCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:62,69| Show InChI InChI=1S/C55H77NO8/c1-7-55(62)23-21-44-41-15-11-35-28-38(57)14-16-40(35)50(41)42(32-53(44,55)4)34-9-12-37(13-10-34)56(6)24-25-63-26-27-64-39-20-22-52(3)36(29-39)30-47(58)51-45-18-17-43(33(2)8-19-49(60)61)54(45,5)48(59)31-46(51)52/h1,9-10,12-13,28,33,36,39,41-48,51,58-59,62H,8,11,14-27,29-32H2,2-6H3,(H,60,61)/t33-,36+,39-,41+,42-,43-,44+,45+,46+,47-,48+,51+,52+,53+,54-,55+/m1/s1 | PDB
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| 0.210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 2
(RAT) | BDBM85792
(PYY, N-alpha-Ac, 25-36)Show SMILES CCC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |wU:59.62,58.59,9.13,21.30,76.77,33.41,96.97,wD:51.52,5.5,17.17,65.66,85.86,44.46,(34.79,14.12,;33.61,13.13,;34.6,11.95,;36.12,12.22,;34.08,10.5,;32.56,10.23,;32.03,8.79,;33.02,7.61,;34.36,8.38,;33.02,6.07,;32.03,4.89,;30.52,5.15,;29.53,3.97,;29.99,6.6,;34.36,5.3,;34.36,3.76,;33.02,2.99,;35.69,2.99,;35.69,1.45,;37.02,.68,;38.36,1.45,;37.02,-.86,;35.69,-1.63,;35.69,-3.17,;34.36,-3.94,;34.36,-5.48,;35.69,-6.25,;35.69,-7.79,;37.02,-5.48,;37.02,-3.94,;38.36,-1.63,;39.69,-.86,;39.69,.68,;41.02,-1.63,;41.02,-3.17,;42.36,-3.94,;43.76,-3.32,;44.8,-4.46,;44.03,-5.8,;42.52,-5.48,;42.36,-.86,;42.36,.68,;43.69,1.45,;41.02,1.45,;37.02,3.76,;38.36,2.99,;37.02,5.3,;38.36,6.07,;31.57,11.41,;32.1,12.86,;30.05,11.15,;29.06,12.33,;29.59,13.77,;28.6,14.95,;31.11,14.04,;27.55,12.06,;27.02,10.61,;26.56,13.24,;25.04,12.97,;24.51,11.52,;25.5,10.34,;23,11.26,;24.05,14.15,;24.58,15.6,;22.53,13.88,;21.54,15.06,;22.07,16.51,;21.08,17.69,;21.61,19.14,;20.62,20.32,;21.14,21.76,;20.15,22.94,;22.66,22.03,;20.03,14.8,;19.5,13.35,;19.04,15.97,;17.52,15.71,;16.99,14.26,;15.48,13.99,;14.95,12.55,;13.43,12.28,;15.94,11.37,;16.53,16.89,;17.06,18.33,;15.01,16.62,;14.02,17.8,;14.55,19.25,;13.56,20.43,;14.09,21.87,;13.1,23.05,;13.62,24.5,;12.63,25.68,;15.14,24.77,;12.51,17.53,;11.98,16.08,;11.52,18.71,;10,18.44,;9.47,17,;7.96,16.73,;6.97,17.91,;5.45,17.64,;4.92,16.19,;3.41,15.93,;5.91,15.02,;7.43,15.28,;9.01,19.62,;9.54,21.07,;7.49,19.36,)| Show InChI InChI=1S/C69H108N22O17/c1-9-35(5)27-48(86-62(103)51(31-53(71)97)88-66(107)55(36(6)10-2)90-64(105)49(29-40-17-21-43(95)22-18-40)87-61(102)50(81-38(8)93)30-41-32-77-33-80-41)63(104)89-54(34(3)4)65(106)91-56(37(7)92)67(108)84-45(14-12-26-79-69(75)76)58(99)83-46(23-24-52(70)96)60(101)82-44(13-11-25-78-68(73)74)59(100)85-47(57(72)98)28-39-15-19-42(94)20-16-39/h15-22,32-37,44-51,54-56,92,94-95H,9-14,23-31H2,1-8H3,(H2,70,96)(H2,71,97)(H2,72,98)(H,77,80)(H,81,93)(H,82,101)(H,83,99)(H,84,108)(H,85,100)(H,86,103)(H,87,102)(H,88,107)(H,89,104)(H,90,105)(H,91,106)(H4,73,74,78)(H4,75,76,79)/t35?,36-,37+,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-,56-/m0/s1 | PDB
Reactome pathway
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| 0.210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
U410
Curated by PDSP Ki Database
| |
Mol Pharmacol 60: 124-34 (2001)
Article DOI: 10.1124/mol.60.1.124
BindingDB Entry DOI: 10.7270/Q2C827VN |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151064
((4R)-4-[(1S,2S,7R,10R,11S,14R,15R)-5-[2-({4-[(10S,...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(CC[C@]4(C)[C@H]3CC[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:57,64| Show InChI InChI=1S/C53H73NO5/c1-7-53(58)27-24-47-42-16-11-35-30-38(55)15-18-40(35)49(42)43(32-52(47,53)5)34-9-13-37(14-10-34)54(6)28-29-59-39-22-25-50(3)36(31-39)12-17-41-45-20-19-44(33(2)8-21-48(56)57)51(45,4)26-23-46(41)50/h1,9-10,13-14,30,33,36,39,41-47,58H,8,11-12,15-29,31-32H2,2-6H3,(H,56,57)/t33-,36-,39?,41+,42+,43-,44-,45+,46+,47+,50+,51-,52+,53+/m1/s1 | PDB
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| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151068
((4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[3-({4...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:60,67| Show InChI InChI=1S/C54H75NO7/c1-7-54(61)24-22-43-40-16-12-34-27-37(56)15-17-39(34)49(40)41(31-52(43,54)4)33-10-13-36(14-11-33)55(6)25-8-26-62-38-21-23-51(3)35(28-38)29-46(57)50-44-19-18-42(32(2)9-20-48(59)60)53(44,5)47(58)30-45(50)51/h1,10-11,13-14,27,32,35,38,40-47,50,57-58,61H,8-9,12,15-26,28-31H2,2-6H3,(H,59,60)/t32-,35+,38?,40+,41-,42-,43+,44+,45+,46-,47+,50+,51+,52+,53-,54+/m1/s1 | PDB
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| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
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 | |
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 | |
Neuropeptide Y receptor type 2
(RAT) | BDBM82420
(NPY, C2 | NPY, C2, porcine | PYY 3-36, porcine)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r,wU:14.21,2.2,79.80,95.96,96.98,110.111,130.131,45.51,60.63,wD:8.10,4.4,24.32,87.88,103.104,104.107,121.122,141.142,54.57,66.67,(12.61,11.35,;12.61,9.83,;11.32,9.08,;10.01,9.83,;11.32,7.56,;12.67,6.79,;14.07,7.56,;14.07,9.14,;15.42,6.79,;15.44,5.3,;14.12,4.5,;16.56,7.56,;17.92,6.79,;19.27,7.56,;17.92,5.19,;16.11,4.26,;16.11,3.19,;15.19,2.51,;15.5,1.43,;16.63,1.43,;17.08,2.47,;19.27,4.42,;19.27,2.82,;17.92,2.07,;20.68,2.03,;22.03,2.74,;22.06,4.3,;23.41,4.96,;23.41,6.5,;24.78,7.19,;26.07,6.34,;24.78,8.69,;20.68,.49,;22.03,-.24,;23.39,.55,;22.03,-1.86,;20.7,-2.63,;19.37,-1.86,;18.28,-2.95,;16.94,-2.18,;15.86,-3.27,;14.52,-2.5,;13.19,-3.27,;11.85,-2.5,;11.85,-.96,;10.52,-3.27,;10.92,-4.76,;9.59,-5.53,;9.98,-7.01,;8.65,-7.78,;9.05,-9.27,;9.19,-2.5,;7.85,-3.27,;7.85,-4.81,;6.52,-2.5,;6.52,-.96,;7.85,-.19,;5.19,-3.27,;3.7,-2.87,;3.7,-1.33,;2.37,-3.64,;2.37,-5.18,;3.7,-5.95,;.88,-3.24,;-.46,-4.01,;-.46,-5.55,;-1.94,-3.61,;-3.03,-4.7,;-1.94,-2.07,;-3.28,-1.3,;-3.28,.24,;-4.61,1.01,;-5.94,.24,;-7.43,.63,;-5.94,-1.3,;-4.61,-2.07,;9.97,6.79,;9.92,5.28,;8.55,7.56,;7.28,6.79,;7.28,5.25,;5.97,4.51,;4.74,5.28,;5.99,3.09,;5.87,7.56,;5.87,9.14,;4.58,6.79,;3.23,7.56,;3.23,9.08,;1.87,9.83,;1.89,11.25,;.52,9.23,;1.87,6.79,;1.89,5.3,;.54,7.52,;-.75,6.75,;-.69,5.28,;-1.94,4.38,;.56,4.61,;.75,3.01,;-2.12,7.52,;-2.14,9.1,;-3.47,6.67,;-4.85,7.5,;-4.91,9.04,;-3.58,9.66,;-6.12,9.79,;-6.22,6.67,;-6.26,5.15,;-7.55,7.52,;-8.99,6.75,;-8.91,5.28,;-10.24,4.42,;-10.13,2.94,;-11.44,2.13,;-11.44,.59,;-12.71,-.2,;-10.11,-.09,;-10.34,7.52,;-10.26,8.98,;-11.57,6.67,;-13.03,7.46,;-12.94,9,;-14.27,9.71,;-14.25,11.23,;-12.96,11.91,;-15.52,11.91,;-14.32,6.73,;-14.32,5.17,;-15.63,7.46,;-17,6.63,;-16.98,5.11,;-18.19,4.3,;-18.12,2.82,;-19.39,2.01,;-19.27,.53,;-20.52,-.32,;-18.04,-.2,;-18.41,7.4,;-18.37,8.85,;-19.77,6.52,;-21.16,7.29,;-21.18,8.85,;-22.24,9.58,;-23.62,8.94,;-24.89,9.71,;-24.86,11.27,;-26.07,12.08,;-23.53,11.93,;-22.2,11.1,;-22.72,6.57,;-24.05,7.73,;-22.72,5.17,)| Show InChI InChI=1S/C96H160N32O23S2/c1-8-51(5)75(127-90(148)71(48-153)125-85(143)67(43-56-45-108-49-113-56)121-81(139)61(21-17-37-110-94(102)103)114-74(135)24-13-11-10-12-16-36-109-80(138)60(20-14-15-35-97)115-88(146)69(46-129)123-89(147)70(47-152)124-79(137)59(98)41-54-25-29-57(131)30-26-54)91(149)122-68(44-73(100)134)86(144)120-66(40-50(3)4)87(145)126-76(52(6)9-2)92(150)128-77(53(7)130)93(151)118-63(23-19-39-112-96(106)107)82(140)117-64(33-34-72(99)133)84(142)116-62(22-18-38-111-95(104)105)83(141)119-65(78(101)136)42-55-27-31-58(132)32-28-55/h25-32,45,49-53,59-71,75-77,129-132,152-153H,8-24,33-44,46-48,97-98H2,1-7H3,(H2,99,133)(H2,100,134)(H2,101,136)(H,108,113)(H,109,138)(H,114,135)(H,115,146)(H,116,142)(H,117,140)(H,118,151)(H,119,141)(H,120,144)(H,121,139)(H,122,149)(H,123,147)(H,124,137)(H,125,143)(H,126,145)(H,127,148)(H,128,150)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t51-,52+,53+,59+,60+,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,75-,76-,77-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
U410
Curated by PDSP Ki Database
| |
Mol Pharmacol 60: 124-34 (2001)
Article DOI: 10.1124/mol.60.1.124
BindingDB Entry DOI: 10.7270/Q2C827VN |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(RAT) | BDBM86690
(A 348441 | A-348441)Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)CCO[C@H]1CCC2C(C1)C[C@@H](O)C1C3CCC(C(C)CCC(O)=O)C3[C@@H](O)CC21 |r,c:18,t:11| Show InChI InChI=1S/C52H71NO7/c1-5-21-52(59)22-20-44-40-14-9-32-25-35(54)12-15-39(32)48(40)43(29-51(44,52)3)31-7-10-34(11-8-31)53(4)23-24-60-36-13-16-38-33(26-36)27-45(55)50-41-18-17-37(30(2)6-19-47(57)58)49(41)46(56)28-42(38)50/h7-8,10-11,25,30,33,36-38,40-46,49-50,55-56,59H,6,9,12-20,22-24,26-29H2,1-4H3,(H,57,58)/t30?,33?,36-,37?,38?,40-,41?,42?,43+,44-,45+,46-,49?,50?,51-,52-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 314: 191-200 (2005)
Article DOI: 10.1124/jpet.104.081257
BindingDB Entry DOI: 10.7270/Q2FT8J68 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151067
((4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-5-[4-({4...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)N(C)C(=O)CCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:63,70| Show InChI InChI=1S/C56H78N2O7/c1-8-56(65)26-24-44-41-18-14-35-28-39(59)17-19-40(35)51(41)42(32-54(44,56)4)34-12-15-37(16-13-34)57(6)27-9-10-49(62)58(7)38-23-25-53(3)36(29-38)30-47(60)52-45-21-20-43(33(2)11-22-50(63)64)55(45,5)48(61)31-46(52)53/h1,12-13,15-16,28,33,36,38,41-48,52,60-61,65H,9-11,14,17-27,29-32H2,2-7H3,(H,63,64)/t33-,36+,38?,41+,42-,43-,44+,45+,46+,47-,48+,52+,53+,54+,55-,56+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151059
(2-[(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[2-...)Show SMILES C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:65,72| Show InChI InChI=1S/C55H78N2O9S/c1-7-55(62)23-21-44-41-15-11-35-28-38(58)14-16-40(35)50(41)42(32-53(44,55)4)34-9-12-37(13-10-34)57(6)25-26-66-39-20-22-52(3)36(29-39)30-47(59)51-45-18-17-43(54(45,5)48(60)31-46(51)52)33(2)8-19-49(61)56-24-27-67(63,64)65/h1,9-10,12-13,28,33,36,39,41-48,51,59-60,62H,8,11,14-27,29-32H2,2-6H3,(H,56,61)(H,63,64,65)/t33-,36+,39?,41+,42-,43-,44+,45+,46+,47-,48+,51+,52+,53+,54-,55+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50151060
((4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-5-({[2-(...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)N(C)C(=O)NCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:63,70| Show InChI InChI=1S/C55H77N3O7/c1-8-55(65)24-22-43-40-16-12-34-27-38(59)15-17-39(34)49(40)41(31-53(43,55)4)33-10-13-36(14-11-33)57(6)26-25-56-51(64)58(7)37-21-23-52(3)35(28-37)29-46(60)50-44-19-18-42(32(2)9-20-48(62)63)54(44,5)47(61)30-45(50)52/h1,10-11,13-14,27,32,35,37,40-47,50,60-61,65H,9,12,15-26,28-31H2,2-7H3,(H,56,64)(H,62,63)/t32-,35+,37?,40+,41-,42-,43+,44+,45+,46-,47+,50+,52+,53+,54-,55+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
J Med Chem 47: 4213-30 (2004)
Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T |
More data for this
Ligand-Target Pair | |
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