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12 similar compounds to monomer 50165145

Compile data set for download or QSAR
Wt: 894.5
BDBM50001567
Wt: 367.3
BDBM50000693
Purchase
Wt: 433.4
BDBM50021637
Wt: 210.1
BDBM50170901
Wt: 338.4
BDBM50176779
Wt: 322.4
BDBM50176780
Wt: 294.3
BDBM50176781
Wt: 402.4
BDBM50165146
Wt: 572.6
BDBM50199398

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 41 hits for monomerid = 50001567,50000693,50021637,50170901,50176779,50176780,50176781,50165146,50199398   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Ecto-5'-nucleotidase (e5'NT)


(Homo sapiens (Human))
BDBM50165146
PNG
(CHEMBL3798795)
Show SMILES CCCCOC1Oc2ccccc2C(=O)\C1=C/Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H22N2O5S/c1-2-3-11-26-20-17(19(23)16-9-4-5-10-18(16)27-20)13-22-14-7-6-8-15(12-14)28(21,24)25/h4-10,12-13,20,22H,2-3,11H2,1H3,(H2,21,24,25)/b17-13+
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18n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.073
BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50001567
PNG
(CHEMBL275521)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCOC2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@@H]([C@H]2O)N(C)C(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C)OC
Show InChI InChI=1S/C46H72ClN3O12/c1-14-35-46(11)39(50(44(55)62-46)20-19-32-15-17-33(47)18-16-32)28(6)36(51)26(4)24-45(10,56-13)40(61-42-37(52)34(23-27(5)58-42)48(12)25(2)3)29(7)38(30(8)41(53)59-35)60-43(54)49-21-22-57-31(49)9/h15-18,25-31,34-35,37-40,42,52H,14,19-24H2,1-13H3/t26-,27-,28+,29+,30-,31?,34+,35-,37-,38+,39-,40-,42?,45+,46-/m1/s1
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120n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells


J Med Chem 47: 1085-97 (2004)

Checked by Author
Article DOI: 10.1021/jm030418i
BindingDB Entry DOI: 10.7270/Q2ZG6TF5
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50165146
PNG
(CHEMBL3798795)
Show SMILES CCCCOC1Oc2ccccc2C(=O)\C1=C/Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H22N2O5S/c1-2-3-11-26-20-17(19(23)16-9-4-5-10-18(16)27-20)13-22-14-7-6-8-15(12-14)28(21,24)25/h4-10,12-13,20,22H,2-3,11H2,1H3,(H2,21,24,25)/b17-13+
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172n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.073
BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50001567
PNG
(CHEMBL275521)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCOC2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@@H]([C@H]2O)N(C)C(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C)OC
Show InChI InChI=1S/C46H72ClN3O12/c1-14-35-46(11)39(50(44(55)62-46)20-19-32-15-17-33(47)18-16-32)28(6)36(51)26(4)24-45(10,56-13)40(61-42-37(52)34(23-27(5)58-42)48(12)25(2)3)29(7)38(30(8)41(53)59-35)60-43(54)49-21-22-57-31(49)9/h15-18,25-31,34-35,37-40,42,52H,14,19-24H2,1-13H3/t26-,27-,28+,29+,30-,31?,34+,35-,37-,38+,39-,40-,42?,45+,46-/m1/s1
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794n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells


J Med Chem 47: 1085-97 (2004)

Checked by Author
Article DOI: 10.1021/jm030418i
BindingDB Entry DOI: 10.7270/Q2ZG6TF5
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase


(Bos taurus (Cattle))
BDBM50165146
PNG
(CHEMBL3798795)
Show SMILES CCCCOC1Oc2ccccc2C(=O)\C1=C/Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H22N2O5S/c1-2-3-11-26-20-17(19(23)16-9-4-5-10-18(16)27-20)13-22-14-7-6-8-15(12-14)28(21,24)25/h4-10,12-13,20,22H,2-3,11H2,1H3,(H2,21,24,25)/b17-13+
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978n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by lum...


Eur J Med Chem 115: 484-94 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.073
BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
GABA A Alpha2Beta1Gamma2


(Homo sapiens (Human))
BDBM50000693
PNG
((R)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxol...)
Show SMILES CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1OCOc21
Show InChI InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
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1.86E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 52: 1150-6 (1997)


Article DOI: 10.1038/nchembio.1865
BindingDB Entry DOI: 10.7270/Q29C6VZC
More data for this
Ligand-Target Pair
GABA A receptor alpha-3/beta-2/gamma-2


(HUMAN)
BDBM50000693
PNG
((R)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxol...)
Show SMILES CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1OCOc21
Show InChI InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
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2.82E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 52: 1150-6 (1997)


Article DOI: 10.1038/nchembio.1865
BindingDB Entry DOI: 10.7270/Q29C6VZC
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A))


(Homo sapiens (Human))
BDBM50000693
PNG
((R)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxol...)
Show SMILES CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1OCOc21
Show InChI InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
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4.47E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 52: 1150-6 (1997)


Article DOI: 10.1038/nchembio.1865
BindingDB Entry DOI: 10.7270/Q29C6VZC
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50000693
PNG
((R)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxol...)
Show SMILES CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1OCOc21
Show InChI InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
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4.57E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 52: 1150-6 (1997)


Article DOI: 10.1038/nchembio.1865
BindingDB Entry DOI: 10.7270/Q29C6VZC
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50000693
PNG
((R)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxol...)
Show SMILES CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1OCOc21
Show InChI InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
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4.57E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 52: 1150-6 (1997)


Article DOI: 10.1038/nchembio.1865
BindingDB Entry DOI: 10.7270/Q29C6VZC
More data for this
Ligand-Target Pair
GABA


()
BDBM50000693
PNG
((R)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxol...)
Show SMILES CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1OCOc21
Show InChI InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
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6.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




J Neurochem 32: 713-8 (1979)


BindingDB Entry DOI: 10.7270/Q29W0D0B
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50000693
PNG
((R)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxol...)
Show SMILES CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1OCOc21
Show InChI InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by PDSP Ki Database




Synapse 15: 169-76 (1993)


Article DOI: 10.1002/syn.890150302
BindingDB Entry DOI: 10.7270/Q2MS3R8Z
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50000693
PNG
((R)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxol...)
Show SMILES CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1OCOc21
Show InChI InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by PDSP Ki Database




Synapse 15: 169-76 (1993)


Article DOI: 10.1002/syn.890150302
BindingDB Entry DOI: 10.7270/Q2MS3R8Z
More data for this
Ligand-Target Pair
GABA A receptor alpha-6/beta-2/gamma-2


(HUMAN)
BDBM50000693
PNG
((R)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxol...)
Show SMILES CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1OCOc21
Show InChI InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 52: 1150-6 (1997)


Article DOI: 10.1038/nchembio.1865
BindingDB Entry DOI: 10.7270/Q29C6VZC
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50000693
PNG
((R)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxol...)
Show SMILES CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1OCOc21
Show InChI InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by PDSP Ki Database




Synapse 15: 169-76 (1993)


Article DOI: 10.1002/syn.890150302
BindingDB Entry DOI: 10.7270/Q2MS3R8Z
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50000693
PNG
((R)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxol...)
Show SMILES CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1OCOc21
Show InChI InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Mayo Foundation

Curated by PDSP Ki Database




Brain Res 304: 1-7 (1984)


BindingDB Entry DOI: 10.7270/Q21N7ZMS
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50000693
PNG
((R)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxol...)
Show SMILES CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1OCOc21
Show InChI InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 81: 4983-7 (1984)


BindingDB Entry DOI: 10.7270/Q2JM284N
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50000693
PNG
((R)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxol...)
Show SMILES CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1OCOc21
Show InChI InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 52: 1150-6 (1997)


Article DOI: 10.1038/nchembio.1865
BindingDB Entry DOI: 10.7270/Q29C6VZC
More data for this
Ligand-Target Pair
Tissue non-specific alkaline phosphatase (TNAP)


(Bos taurus (Cattle))
BDBM50165146
PNG
(CHEMBL3798795)
Show SMILES CCCCOC1Oc2ccccc2C(=O)\C1=C/Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H22N2O5S/c1-2-3-11-26-20-17(19(23)16-9-4-5-10-18(16)27-20)13-22-14-7-6-8-15(12-14)28(21,24)25/h4-10,12-13,20,22H,2-3,11H2,1H3,(H2,21,24,25)/b17-13+
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3.32E+4n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 ...


Eur J Med Chem 115: 484-94 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.073
BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Aminopeptidase N


(Homo sapiens)
BDBM50170901
PNG
(CHEMBL3805587)
Show SMILES NC(CN1CCOCC1)P(O)(O)=O
Show InChI InChI=1S/C6H15N2O4P/c7-6(13(9,10)11)5-8-1-3-12-4-2-8/h6H,1-5,7H2,(H2,9,10,11)
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3.77E+4n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition mea...


Eur J Med Chem 117: 187-96 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.018
BindingDB Entry DOI: 10.7270/Q2BC41F8
More data for this
Ligand-Target Pair
Aminopeptidase N


(Sus scrofa (Pig))
BDBM50170901
PNG
(CHEMBL3805587)
Show SMILES NC(CN1CCOCC1)P(O)(O)=O
Show InChI InChI=1S/C6H15N2O4P/c7-6(13(9,10)11)5-8-1-3-12-4-2-8/h6H,1-5,7H2,(H2,9,10,11)
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9.42E+4n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Inhibition of pig kidney alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured f...


Eur J Med Chem 117: 187-96 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.018
BindingDB Entry DOI: 10.7270/Q2BC41F8
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens)
BDBM50170901
PNG
(CHEMBL3805587)
Show SMILES NC(CN1CCOCC1)P(O)(O)=O
Show InChI InChI=1S/C6H15N2O4P/c7-6(13(9,10)11)5-8-1-3-12-4-2-8/h6H,1-5,7H2,(H2,9,10,11)
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>2.50E+5n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human ERAP1 preincubated for 30 to 60 mins followed by addition of Leu-AMC as substrate measured for 15 mins by spectrofluorimetric met...


Bioorg Med Chem Lett 26: 4122-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.062
BindingDB Entry DOI: 10.7270/Q2TT4SW1
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens)
BDBM50170901
PNG
(CHEMBL3805587)
Show SMILES NC(CN1CCOCC1)P(O)(O)=O
Show InChI InChI=1S/C6H15N2O4P/c7-6(13(9,10)11)5-8-1-3-12-4-2-8/h6H,1-5,7H2,(H2,9,10,11)
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>2.50E+5n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric met...


Bioorg Med Chem Lett 26: 4122-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.062
BindingDB Entry DOI: 10.7270/Q2TT4SW1
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase


(Bos taurus (Cattle))
BDBM50165146
PNG
(CHEMBL3798795)
Show SMILES CCCCOC1Oc2ccccc2C(=O)\C1=C/Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H22N2O5S/c1-2-3-11-26-20-17(19(23)16-9-4-5-10-18(16)27-20)13-22-14-7-6-8-15(12-14)28(21,24)25/h4-10,12-13,20,22H,2-3,11H2,1H3,(H2,21,24,25)/b17-13+
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n/an/a 2.29E+3n/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by lum...


Eur J Med Chem 115: 484-94 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.073
BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Homo sapiens (Human))
BDBM50165146
PNG
(CHEMBL3798795)
Show SMILES CCCCOC1Oc2ccccc2C(=O)\C1=C/Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H22N2O5S/c1-2-3-11-26-20-17(19(23)16-9-4-5-10-18(16)27-20)13-22-14-7-6-8-15(12-14)28(21,24)25/h4-10,12-13,20,22H,2-3,11H2,1H3,(H2,21,24,25)/b17-13+
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n/an/a 377n/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.073
BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50165146
PNG
(CHEMBL3798795)
Show SMILES CCCCOC1Oc2ccccc2C(=O)\C1=C/Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H22N2O5S/c1-2-3-11-26-20-17(19(23)16-9-4-5-10-18(16)27-20)13-22-14-7-6-8-15(12-14)28(21,24)25/h4-10,12-13,20,22H,2-3,11H2,1H3,(H2,21,24,25)/b17-13+
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n/an/a 3.61E+3n/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins


Eur J Med Chem 115: 484-94 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.073
BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens)
BDBM50176779
PNG
(CHEMBL3809339)
Show SMILES COc1ccc(cc1)N(C)c1nc(NCCCO)c2ccccc2n1
Show InChI InChI=1S/C19H22N4O2/c1-23(14-8-10-15(25-2)11-9-14)19-21-17-7-4-3-6-16(17)18(22-19)20-12-5-13-24/h3-4,6-11,24H,5,12-13H2,1-2H3,(H,20,21,22)
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n/an/a 2.01E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method


Bioorg Med Chem 24: 3083-3092 (2016)


Article DOI: 10.1016/j.bmc.2016.05.025
BindingDB Entry DOI: 10.7270/Q23B621J
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens)
BDBM50176780
PNG
(CHEMBL3808931)
Show SMILES CCCNc1nc(nc2ccccc12)N(C)c1ccc(OC)cc1
Show InChI InChI=1S/C19H22N4O/c1-4-13-20-18-16-7-5-6-8-17(16)21-19(22-18)23(2)14-9-11-15(24-3)12-10-14/h5-12H,4,13H2,1-3H3,(H,20,21,22)
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n/an/a 1.84E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method


Bioorg Med Chem 24: 3083-3092 (2016)


Article DOI: 10.1016/j.bmc.2016.05.025
BindingDB Entry DOI: 10.7270/Q23B621J
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens)
BDBM50176781
PNG
(CHEMBL3810009)
Show SMILES CNc1nc(nc2ccccc12)N(C)c1ccc(OC)cc1
Show InChI InChI=1S/C17H18N4O/c1-18-16-14-6-4-5-7-15(14)19-17(20-16)21(2)12-8-10-13(22-3)11-9-12/h4-11H,1-3H3,(H,18,19,20)
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n/an/a 1.02E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method


Bioorg Med Chem 24: 3083-3092 (2016)


Article DOI: 10.1016/j.bmc.2016.05.025
BindingDB Entry DOI: 10.7270/Q23B621J
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50199398
PNG
(CHEMBL3952235 | US10131658, Compound 211)
Show SMILES NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C27H36N6O6S/c28-27(29)30-16-6-4-11-24(34)31-20-14-12-19(13-15-20)18-22(26(36)37)32-25(35)23-10-5-7-17-33(23)40(38,39)21-8-2-1-3-9-21/h1-3,8-9,12-15,22-23H,4-7,10-11,16-18H2,(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t22-,23-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha5beta1-mediated human SW480 cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubati...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens)
BDBM50199398
PNG
(CHEMBL3952235 | US10131658, Compound 211)
Show SMILES NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C27H36N6O6S/c28-27(29)30-16-6-4-11-24(34)31-20-14-12-19(13-15-20)18-22(26(36)37)32-25(35)23-10-5-7-17-33(23)40(38,39)21-8-2-1-3-9-21/h1-3,8-9,12-15,22-23H,4-7,10-11,16-18H2,(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t22-,23-/m0/s1
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n/an/a 160n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of human wild type integrin alphaVbeta5-mediated human SW480 cell adhesion to vitronectin preincubated for 15 to 30 mins followed by 60 mi...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
ITGAV/ITGB1


(Homo sapiens-Homo sapiens (Human))
BDBM50199398
PNG
(CHEMBL3952235 | US10131658, Compound 211)
Show SMILES NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C27H36N6O6S/c28-27(29)30-16-6-4-11-24(34)31-20-14-12-19(13-15-20)18-22(26(36)37)32-25(35)23-10-5-7-17-33(23)40(38,39)21-8-2-1-3-9-21/h1-3,8-9,12-15,22-23H,4-7,10-11,16-18H2,(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t22-,23-/m0/s1
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n/an/a 0.310n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50199398
PNG
(CHEMBL3952235 | US10131658, Compound 211)
Show SMILES NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C27H36N6O6S/c28-27(29)30-16-6-4-11-24(34)31-20-14-12-19(13-15-20)18-22(26(36)37)32-25(35)23-10-5-7-17-33(23)40(38,39)21-8-2-1-3-9-21/h1-3,8-9,12-15,22-23H,4-7,10-11,16-18H2,(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t22-,23-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of human integrin alphaVbeta3-mediated human SW480 cell adhesion to fibrinogen preincubated for 15 to 30 mins followed by 60 min incubatio...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
Integrin beta-8


(Homo sapiens (Human))
BDBM50199398
PNG
(CHEMBL3952235 | US10131658, Compound 211)
Show SMILES NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C27H36N6O6S/c28-27(29)30-16-6-4-11-24(34)31-20-14-12-19(13-15-20)18-22(26(36)37)32-25(35)23-10-5-7-17-33(23)40(38,39)21-8-2-1-3-9-21/h1-3,8-9,12-15,22-23H,4-7,10-11,16-18H2,(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t22-,23-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of human integrin alphaVbeta8-mediated human SNB19 cell adhesion to recombinant human TGFbeta1 LAP preincubated for 15 to 30 mins followed...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
ITGAV/ITGB1


(Homo sapiens-Homo sapiens (Human))
BDBM50199398
PNG
(CHEMBL3952235 | US10131658, Compound 211)
Show SMILES NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C27H36N6O6S/c28-27(29)30-16-6-4-11-24(34)31-20-14-12-19(13-15-20)18-22(26(36)37)32-25(35)23-10-5-7-17-33(23)40(38,39)21-8-2-1-3-9-21/h1-3,8-9,12-15,22-23H,4-7,10-11,16-18H2,(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t22-,23-/m0/s1
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n/an/a 0.316n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (human))
BDBM50199398
PNG
(CHEMBL3952235 | US10131658, Compound 211)
Show SMILES NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C27H36N6O6S/c28-27(29)30-16-6-4-11-24(34)31-20-14-12-19(13-15-20)18-22(26(36)37)32-25(35)23-10-5-7-17-33(23)40(38,39)21-8-2-1-3-9-21/h1-3,8-9,12-15,22-23H,4-7,10-11,16-18H2,(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t22-,23-/m0/s1
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US Patent
n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

More data for this
Ligand-Target Pair
Tissue non-specific alkaline phosphatase (TNAP)


(Bos taurus (Cattle))
BDBM50165146
PNG
(CHEMBL3798795)
Show SMILES CCCCOC1Oc2ccccc2C(=O)\C1=C/Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H22N2O5S/c1-2-3-11-26-20-17(19(23)16-9-4-5-10-18(16)27-20)13-22-14-7-6-8-15(12-14)28(21,24)25/h4-10,12-13,20,22H,2-3,11H2,1H3,(H2,21,24,25)/b17-13+
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n/an/a 7.78E+4n/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 ...


Eur J Med Chem 115: 484-94 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.073
BindingDB Entry DOI: 10.7270/Q2K939D7
More data for this
Ligand-Target Pair
GABA receptor gamma-1 subunit


(Rattus norvegicus)
BDBM50000693
PNG
((R)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxol...)
Show SMILES CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1OCOc21
Show InChI InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
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PubMed
n/an/a 0.00000400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Percent displacement of [3H]-GABA at Gamma-aminobutyric-acid receptor in rat brain membranes at 0.01 uM


J Med Chem 23: 1142-4 (1980)


Article DOI: 10.1021/jm00184a017
BindingDB Entry DOI: 10.7270/Q25M64R5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50021637
PNG
(CHEMBL3298818)
Show SMILES FC(F)(F)c1cccc(c1)-c1cc2C(=O)NCC(CC(=O)NCC3CCCCC3)n2c1
Show InChI InChI=1S/C23H26F3N3O2/c24-23(25,26)18-8-4-7-16(9-18)17-10-20-22(31)28-13-19(29(20)14-17)11-21(30)27-12-15-5-2-1-3-6-15/h4,7-10,14-15,19H,1-3,5-6,11-13H2,(H,27,30)(H,28,31)
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n/an/a 375n/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human PIM1 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting anal...


Bioorg Med Chem 21: 7364-80 (2013)


Article DOI: 10.1016/j.bmc.2013.09.054
BindingDB Entry DOI: 10.7270/Q23F4R7S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (human))
BDBM50021637
PNG
(CHEMBL3298818)
Show SMILES FC(F)(F)c1cccc(c1)-c1cc2C(=O)NCC(CC(=O)NCC3CCCCC3)n2c1
Show InChI InChI=1S/C23H26F3N3O2/c24-23(25,26)18-8-4-7-16(9-18)17-10-20-22(31)28-13-19(29(20)14-17)11-21(30)27-12-15-5-2-1-3-6-15/h4,7-10,14-15,19H,1-3,5-6,11-13H2,(H,27,30)(H,28,31)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting anal...


Bioorg Med Chem 21: 7364-80 (2013)


Article DOI: 10.1016/j.bmc.2013.09.054
BindingDB Entry DOI: 10.7270/Q23F4R7S
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (human))
BDBM50199398
PNG
(CHEMBL3952235 | US10131658, Compound 211)
Show SMILES NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C27H36N6O6S/c28-27(29)30-16-6-4-11-24(34)31-20-14-12-19(13-15-20)18-22(26(36)37)32-25(35)23-10-5-7-17-33(23)40(38,39)21-8-2-1-3-9-21/h1-3,8-9,12-15,22-23H,4-7,10-11,16-18H2,(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t22-,23-/m0/s1
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US Patent
n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

More data for this
Ligand-Target Pair