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Compile Data Set for Download or QSAR

Found 1656 hits with Last Name = 'liu' and Initial = 'n'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM248955
PNG
(US9434725, 186)
Show SMILES COc1ccc(nc1N1CCC[C@H](N)C1)-n1ncc2cnc(cc12)-c1cncc(C)n1 |r|
Show InChI InChI=1/C22H24N8O/c1-14-9-24-12-18(27-14)17-8-19-15(10-25-17)11-26-30(19)21-6-5-20(31-2)22(28-21)29-7-3-4-16(23)13-29/h5-6,8-12,16H,3-4,7,13,23H2,1-2H3/t16-/s2
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0.00800n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM248955
PNG
(US9434725, 186)
Show SMILES COc1ccc(nc1N1CCC[C@H](N)C1)-n1ncc2cnc(cc12)-c1cncc(C)n1 |r|
Show InChI InChI=1/C22H24N8O/c1-14-9-24-12-18(27-14)17-8-19-15(10-25-17)11-26-30(19)21-6-5-20(31-2)22(28-21)29-7-3-4-16(23)13-29/h5-6,8-12,16H,3-4,7,13,23H2,1-2H3/t16-/s2
PDB
MMDB

KEGG

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0.0180n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM206757
PNG
(US9260425, 522)
Show SMILES Cc1cncc(n1)-c1cc2c(n[nH]c2cn1)-c1cccc(n1)N1CCCNCC1
Show InChI InChI=1S/C21H22N8/c1-14-11-23-12-19(25-14)17-10-15-18(13-24-17)27-28-21(15)16-4-2-5-20(26-16)29-8-3-6-22-7-9-29/h2,4-5,10-13,22H,3,6-9H2,1H3,(H,27,28)
PDB
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0.0200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50131266
PNG
(CHEMBL3634758 | US9260425, 173)
Show SMILES Cn1cc(cn1)-c1cc2c(n[nH]c2cn1)-c1cccc(n1)N1CCC[C@H](N)C1 |r|
Show InChI InChI=1/C20H22N8/c1-27-11-13(9-23-27)17-8-15-18(10-22-17)25-26-20(15)16-5-2-6-19(24-16)28-7-3-4-14(21)12-28/h2,5-6,8-11,14H,3-4,7,12,21H2,1H3,(H,25,26)/t14-/s2
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0.0200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50266626
PNG
(CHEMBL4091687)
PDB
MMDB

KEGG

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0.0200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM248907
PNG
(US9434725, 138)
Show SMILES Cc1cncc(n1)-c1cc2n(ncc2cn1)-c1cccc(n1)N1CCCNCC1
Show InChI InChI=1S/C21H22N8/c1-15-11-23-14-18(26-15)17-10-19-16(12-24-17)13-25-29(19)21-5-2-4-20(27-21)28-8-3-6-22-7-9-28/h2,4-5,10-14,22H,3,6-9H2,1H3
PDB
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0.0200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50266631
PNG
(CHEMBL4076913)
KEGG

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0.0200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM206420
PNG
(US9260425, 161)
Show SMILES N[C@H]1CCCN(C1)c1cccc(n1)-c1n[nH]c2cnc(cc12)-c1cccnc1 |r|
Show InChI InChI=1/C21H21N7/c22-15-5-3-9-28(13-15)20-7-1-6-17(25-20)21-16-10-18(14-4-2-8-23-11-14)24-12-19(16)26-27-21/h1-2,4,6-8,10-12,15H,3,5,9,13,22H2,(H,26,27)/t15-/s2
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0.0200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM248907
PNG
(US9434725, 138)
Show SMILES Cc1cncc(n1)-c1cc2n(ncc2cn1)-c1cccc(n1)N1CCCNCC1
Show InChI InChI=1S/C21H22N8/c1-15-11-23-14-18(26-15)17-10-19-16(12-24-17)13-25-29(19)21-5-2-4-20(27-21)28-8-3-6-22-7-9-28/h2,4-5,10-14,22H,3,6-9H2,1H3
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0.0200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50266626
PNG
(CHEMBL4091687)
KEGG

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UniChem

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PubMed
0.0300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM206757
PNG
(US9260425, 522)
Show SMILES Cc1cncc(n1)-c1cc2c(n[nH]c2cn1)-c1cccc(n1)N1CCCNCC1
Show InChI InChI=1S/C21H22N8/c1-14-11-23-12-19(25-14)17-10-15-18(13-24-17)27-28-21(15)16-4-2-5-20(26-16)29-8-3-6-22-7-9-29/h2,4-5,10-13,22H,3,6-9H2,1H3,(H,27,28)
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0.0400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM206420
PNG
(US9260425, 161)
Show SMILES N[C@H]1CCCN(C1)c1cccc(n1)-c1n[nH]c2cnc(cc12)-c1cccnc1 |r|
Show InChI InChI=1/C21H21N7/c22-15-5-3-9-28(13-15)20-7-1-6-17(25-20)21-16-10-18(14-4-2-8-23-11-14)24-12-19(16)26-27-21/h1-2,4,6-8,10-12,15H,3,5,9,13,22H2,(H,26,27)/t15-/s2
PDB
MMDB

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0.0400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50131266
PNG
(CHEMBL3634758 | US9260425, 173)
Show SMILES Cn1cc(cn1)-c1cc2c(n[nH]c2cn1)-c1cccc(n1)N1CCC[C@H](N)C1 |r|
Show InChI InChI=1/C20H22N8/c1-27-11-13(9-23-27)17-8-15-18(10-22-17)25-26-20(15)16-5-2-6-19(24-16)28-7-3-4-14(21)12-28/h2,5-6,8-11,14H,3-4,7,12,21H2,1H3,(H,25,26)/t14-/s2
PDB
MMDB

KEGG

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0.0600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50266631
PNG
(CHEMBL4076913)
PDB
MMDB

KEGG

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0.0700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM206614
PNG
(US9260425, 372)
Show SMILES CCn1cc(cn1)-c1cc2c(n[nH]c2cn1)-c1cccc(n1)N1CCN(C)CC1
Show InChI InChI=1S/C21H24N8/c1-3-29-14-15(12-23-29)18-11-16-19(13-22-18)25-26-21(16)17-5-4-6-20(24-17)28-9-7-27(2)8-10-28/h4-6,11-14H,3,7-10H2,1-2H3,(H,25,26)
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM206757
PNG
(US9260425, 522)
Show SMILES Cc1cncc(n1)-c1cc2c(n[nH]c2cn1)-c1cccc(n1)N1CCCNCC1
Show InChI InChI=1S/C21H22N8/c1-14-11-23-12-19(25-14)17-10-15-18(13-24-17)27-28-21(15)16-4-2-5-20(26-16)29-8-3-6-22-7-9-29/h2,4-5,10-13,22H,3,6-9H2,1H3,(H,27,28)
PDB
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0.110n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM248955
PNG
(US9434725, 186)
Show SMILES COc1ccc(nc1N1CCC[C@H](N)C1)-n1ncc2cnc(cc12)-c1cncc(C)n1 |r|
Show InChI InChI=1/C22H24N8O/c1-14-9-24-12-18(27-14)17-8-19-15(10-25-17)11-26-30(19)21-6-5-20(31-2)22(28-21)29-7-3-4-16(23)13-29/h5-6,8-12,16H,3-4,7,13,23H2,1-2H3/t16-/s2
PDB
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0.110n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM206420
PNG
(US9260425, 161)
Show SMILES N[C@H]1CCCN(C1)c1cccc(n1)-c1n[nH]c2cnc(cc12)-c1cccnc1 |r|
Show InChI InChI=1/C21H21N7/c22-15-5-3-9-28(13-15)20-7-1-6-17(25-20)21-16-10-18(14-4-2-8-23-11-14)24-12-19(16)26-27-21/h1-2,4,6-8,10-12,15H,3,5,9,13,22H2,(H,26,27)/t15-/s2
PDB
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM206689
PNG
(US9260425, 450)
Show SMILES CCn1cc(cn1)-c1cc2c(n[nH]c2cn1)-c1cccc(n1)N1CCOCC1
Show InChI InChI=1S/C20H21N7O/c1-2-27-13-14(11-22-27)17-10-15-18(12-21-17)24-25-20(15)16-4-3-5-19(23-16)26-6-8-28-9-7-26/h3-5,10-13H,2,6-9H2,1H3,(H,24,25)
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM50131266
PNG
(CHEMBL3634758 | US9260425, 173)
Show SMILES Cn1cc(cn1)-c1cc2c(n[nH]c2cn1)-c1cccc(n1)N1CCC[C@H](N)C1 |r|
Show InChI InChI=1/C20H22N8/c1-27-11-13(9-23-27)17-8-15-18(10-22-17)25-26-20(15)16-5-2-6-19(24-16)28-7-3-4-14(21)12-28/h2,5-6,8-11,14H,3-4,7,12,21H2,1H3,(H,25,26)/t14-/s2
PDB
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50266642
PNG
(CHEMBL4097308)
KEGG

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UniChem
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM50266631
PNG
(CHEMBL4076913)
PDB
MMDB

KEGG

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UniChem
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0.230n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM206614
PNG
(US9260425, 372)
Show SMILES CCn1cc(cn1)-c1cc2c(n[nH]c2cn1)-c1cccc(n1)N1CCN(C)CC1
Show InChI InChI=1S/C21H24N8/c1-3-29-14-15(12-23-29)18-11-16-19(13-22-18)25-26-21(16)17-5-4-6-20(24-17)28-9-7-27(2)8-10-28/h4-6,11-14H,3,7-10H2,1-2H3,(H,25,26)
PDB
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50266628
PNG
(CHEMBL4089586)
KEGG

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UniChem
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50266629
PNG
(CHEMBL4061456)
KEGG

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UniChem
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50266642
PNG
(CHEMBL4097308)
PDB
MMDB

KEGG

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UniChem
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM248907
PNG
(US9434725, 138)
Show SMILES Cc1cncc(n1)-c1cc2n(ncc2cn1)-c1cccc(n1)N1CCCNCC1
Show InChI InChI=1S/C21H22N8/c1-15-11-23-14-18(26-15)17-10-19-16(12-24-17)13-25-29(19)21-5-2-4-20(27-21)28-8-3-6-22-7-9-28/h2,4-5,10-14,22H,3,6-9H2,1H3
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0.440n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM50266626
PNG
(CHEMBL4091687)
PDB
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0.480n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50266629
PNG
(CHEMBL4061456)
PDB
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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50266627
PNG
(CHEMBL4070117)
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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM206689
PNG
(US9260425, 450)
Show SMILES CCn1cc(cn1)-c1cc2c(n[nH]c2cn1)-c1cccc(n1)N1CCOCC1
Show InChI InChI=1S/C20H21N7O/c1-2-27-13-14(11-22-27)17-10-15-18(12-21-17)24-25-20(15)16-4-3-5-19(23-16)26-6-8-28-9-7-26/h3-5,10-13H,2,6-9H2,1H3,(H,24,25)
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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50266643
PNG
(CHEMBL4081716)
PDB
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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50266628
PNG
(CHEMBL4089586)
PDB
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0.800n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50266627
PNG
(CHEMBL4070117)
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0.800n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50266643
PNG
(CHEMBL4081716)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50097131
PNG
(CHEMBL3580667)
Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2N)c1nc(Nc2cc([nH]n2)C2CC2)c2sccc2n1 |r|
Show InChI InChI=1/C17H19N7S/c18-14-9-6-24(7-10(9)14)17-19-11-3-4-25-15(11)16(21-17)20-13-5-12(22-23-13)8-1-2-8/h3-5,8-10,14H,1-2,6-7,18H2,(H2,19,20,21,22,23)/t9-,10+,14+
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2n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PAK4


J Med Chem 58: 5121-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00572
BindingDB Entry DOI: 10.7270/Q2DV1MN9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM206614
PNG
(US9260425, 372)
Show SMILES CCn1cc(cn1)-c1cc2c(n[nH]c2cn1)-c1cccc(n1)N1CCN(C)CC1
Show InChI InChI=1S/C21H24N8/c1-3-29-14-15(12-23-29)18-11-16-19(13-22-18)25-26-21(16)17-5-4-6-20(24-17)28-9-7-27(2)8-10-28/h4-6,11-14H,3,7-10H2,1-2H3,(H,25,26)
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3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM206689
PNG
(US9260425, 450)
Show SMILES CCn1cc(cn1)-c1cc2c(n[nH]c2cn1)-c1cccc(n1)N1CCOCC1
Show InChI InChI=1S/C20H21N7O/c1-2-27-13-14(11-22-27)17-10-15-18(12-21-17)24-25-20(15)16-4-3-5-19(23-16)26-6-8-28-9-7-26/h3-5,10-13H,2,6-9H2,1H3,(H,24,25)
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4n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50097144
PNG
(CHEMBL3580963)
Show SMILES N[C@H]1CC[C@@H](CNc2nccc(Nc3cc([nH]n3)C3CC3)n2)CC1 |r,wU:4.4,1.0,(-1.34,-9.7,;-1.34,-8.47,;-2.68,-7.7,;-2.68,-6.16,;-1.34,-5.39,;-1.34,-3.85,;-0,-3.08,;,-1.54,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-2.66,3.08,;-3.91,3.97,;-3.43,5.43,;-1.89,5.43,;-1.42,3.96,;-4.33,6.68,;-5.62,7.36,;-4.29,8.14,;-1.33,-.77,;-.01,-6.16,;-.01,-7.7,)|
Show InChI InChI=1/C17H25N7/c18-13-5-1-11(2-6-13)10-20-17-19-8-7-15(22-17)21-16-9-14(23-24-16)12-3-4-12/h7-9,11-13H,1-6,10,18H2,(H3,19,20,21,22,23,24)/t11-,13+
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4n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK4 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation...


J Med Chem 58: 5121-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00572
BindingDB Entry DOI: 10.7270/Q2DV1MN9
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50096231
PNG
(CHEMBL3580975)
Show SMILES CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)C2CC2)n1
Show InChI InChI=1S/C30H50N4O6/c1-7-19(3)25-29(40)34-17-13-12-16-23(34)28(39)31-21(15-11-9-10-14-20(35)8-2)26(37)32-22(27(38)33-25)18-24(36)30(4,5)6/h19,21-23,25H,7-18H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)/t19?,21-,22-,23+,25-/m0/s1
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4n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation...


J Med Chem 58: 5121-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00572
BindingDB Entry DOI: 10.7270/Q2DV1MN9
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50097135
PNG
(CHEMBL3580974)
Show SMILES Clc1c(CNc2nccc(Nc3cc([nH]n3)C3CC3)n2)ccc2[nH]cnc12
Show InChI InChI=1S/C18H17ClN8/c19-16-11(3-4-12-17(16)23-9-22-12)8-21-18-20-6-5-14(25-18)24-15-7-13(26-27-15)10-1-2-10/h3-7,9-10H,1-2,8H2,(H,22,23)(H3,20,21,24,25,26,27)
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5n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation...


J Med Chem 58: 5121-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00572
BindingDB Entry DOI: 10.7270/Q2DV1MN9
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50097128
PNG
(CHEMBL3580976)
Show SMILES CCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)C2CC2)n1
Show InChI InChI=1S/C20H21ClN8/c1-2-29(10-13-5-6-14-19(18(13)21)24-11-23-14)20-22-8-7-16(26-20)25-17-9-15(27-28-17)12-3-4-12/h5-9,11-12H,2-4,10H2,1H3,(H,23,24)(H2,22,25,26,27,28)
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5n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation...


J Med Chem 58: 5121-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00572
BindingDB Entry DOI: 10.7270/Q2DV1MN9
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50097128
PNG
(CHEMBL3580976)
Show SMILES CCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc([nH]n2)C2CC2)n1
Show InChI InChI=1S/C20H21ClN8/c1-2-29(10-13-5-6-14-19(18(13)21)24-11-23-14)20-22-8-7-16(26-20)25-17-9-15(27-28-17)12-3-4-12/h5-9,11-12H,2-4,10H2,1H3,(H,23,24)(H2,22,25,26,27,28)
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5.30n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of aurora A (unknown origin)


J Med Chem 58: 5121-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00572
BindingDB Entry DOI: 10.7270/Q2DV1MN9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM50266642
PNG
(CHEMBL4097308)
PDB
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7.90n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM50266627
PNG
(CHEMBL4070117)
PDB
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9.60n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50097134
PNG
(CHEMBL3580972)
Show SMILES C[C@H](Nc1nccc(Nc2cc([nH]n2)C2CC2)n1)c1ccc2[nH]cnc2c1 |r|
Show InChI InChI=1/C19H20N8/c1-11(13-4-5-14-16(8-13)22-10-21-14)23-19-20-7-6-17(25-19)24-18-9-15(26-27-18)12-2-3-12/h4-12H,2-3H2,1H3,(H,21,22)(H3,20,23,24,25,26,27)/t11-/s2
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12n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation...


J Med Chem 58: 5121-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00572
BindingDB Entry DOI: 10.7270/Q2DV1MN9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50097127
PNG
(CHEMBL3580949)
Show SMILES NC1CCN(CC1)c1nc(Nc2cc([nH]n2)C2CC2)c2sccc2n1
Show InChI InChI=1S/C17H21N7S/c18-11-3-6-24(7-4-11)17-19-12-5-8-25-15(12)16(21-17)20-14-9-13(22-23-14)10-1-2-10/h5,8-11H,1-4,6-7,18H2,(H2,19,20,21,22,23)
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12n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PAK4 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation...


J Med Chem 58: 5121-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00572
BindingDB Entry DOI: 10.7270/Q2DV1MN9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM50266628
PNG
(CHEMBL4089586)
PDB
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13n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 60: 4458-4473 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00418
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM101618
PNG
(US8530652, 114)
Show SMILES CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c1ccccc1
Show InChI InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
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15n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human recombinant PAK4 (300 to 591 amino acids) using peptide-7 substrate by pyruvate kinase and lactate dehydro...


J Med Chem 58: 5121-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00572
BindingDB Entry DOI: 10.7270/Q2DV1MN9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50373348
PNG
(CHEMBL264434 | PT13)
Show SMILES CCCCCCc1ccc(Oc2ccccc2N)c(O)c1
Show InChI InChI=1S/C18H23NO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8,19H2,1H3
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16n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.038
BindingDB Entry DOI: 10.7270/Q2SB46KT
More data for this
Ligand-Target Pair
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