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Compile Data Set for Download or QSAR

Found 417 hits with Last Name = 'abdel-magid' and Initial = 'af'   
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


(Homo sapiens (Human))
BDBM50053685
PNG
(CHEMBL3318855 | US9328106, 341)
Show SMILES C[C@H]1O[C@H](C[C@@H](N)[C@]1(C)O)c1c(NC(=O)c2csc(n2)-c2c(F)cccc2F)cnn1C
Show InChI InChI=1S/C21H23F2N5O3S/c1-10-21(2,30)16(24)7-15(31-10)18-13(8-25-28(18)3)26-19(29)14-9-32-20(27-14)17-11(22)5-4-6-12(17)23/h4-6,8-10,15-16,30H,7,24H2,1-3H3,(H,26,29)/t10-,15-,16-,21-/m1/s1
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0.00300n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)


ACS Med Chem Lett 5: 730-1 (2014)


Article DOI: 10.1021/ml5001678
BindingDB Entry DOI: 10.7270/Q2SN0BMH
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50053679
PNG
(CHEMBL3318853 | US9328106, 115)
Show SMILES Cn1ncc(NC(=O)c2nc(sc2N)-c2c(F)cccc2F)c1[C@]12CC[C@H](O1)[C@@H](N)CC2
Show InChI InChI=1S/C21H22F2N6O2S/c1-29-17(21-7-5-12(24)14(31-21)6-8-21)13(9-26-29)27-19(30)16-18(25)32-20(28-16)15-10(22)3-2-4-11(15)23/h2-4,9,12,14H,5-8,24-25H2,1H3,(H,27,30)/t12-,14-,21-/m0/s1
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0.00600n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)


ACS Med Chem Lett 5: 730-1 (2014)


Article DOI: 10.1021/ml5001678
BindingDB Entry DOI: 10.7270/Q2SN0BMH
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50053683
PNG
(CHEMBL3318854 | US9328106, 135)
Show SMILES Cn1ncc(NC(=O)c2nc(sc2N)-c2c(F)cccc2F)c1[C@@H]1C[C@@H](F)[C@H](N)CCO1
Show InChI InChI=1S/C20H21F3N6O2S/c1-29-17(14-7-11(23)12(24)5-6-31-14)13(8-26-29)27-19(30)16-18(25)32-20(28-16)15-9(21)3-2-4-10(15)22/h2-4,8,11-12,14H,5-7,24-25H2,1H3,(H,27,30)/t11-,12-,14+/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)


ACS Med Chem Lett 5: 730-1 (2014)


Article DOI: 10.1021/ml5001678
BindingDB Entry DOI: 10.7270/Q2SN0BMH
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50053688
PNG
(CHEMBL3318856 | US9328106, 380)
Show SMILES Cn1ncc(NC(=O)c2csc(n2)-c2c(F)cc(cc2F)[C@H]2CCCO2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
Show InChI InChI=1S/C24H26F3N5O3S/c1-32-22(20-5-4-16(28)15(27)10-35-20)17(9-29-32)30-23(33)18-11-36-24(31-18)21-13(25)7-12(8-14(21)26)19-3-2-6-34-19/h7-9,11,15-16,19-20H,2-6,10,28H2,1H3,(H,30,33)/t15-,16-,19-,20+/m1/s1
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0.0710n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)


ACS Med Chem Lett 5: 730-1 (2014)


Article DOI: 10.1021/ml5001678
BindingDB Entry DOI: 10.7270/Q2SN0BMH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50019898
PNG
(CHEMBL3287197)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(c1)C(CS(C)(=O)=O)c1cccnc1
Show InChI InChI=1S/C21H24N6O3S/c1-21-7-14(21)6-16-17(8-21)25-26-19(16)20(28)24-15-10-23-27(11-15)18(12-31(2,29)30)13-4-3-5-22-9-13/h3-5,9-11,14,18H,6-8,12H2,1-2H3,(H,24,28)(H,25,26)
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<0.100n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using Acetyl-EFPIYDFLPAKKK-NH2 peptide as substrate after 1 hr by LC-MS analysis


ACS Med Chem Lett 5: 456-7 (2014)


Article DOI: 10.1021/ml5000838
BindingDB Entry DOI: 10.7270/Q2W95BRP
More data for this
Ligand-Target Pair
Protein delta homolog 1


(Homo sapiens)
BDBM50042942
PNG
(CHEMBL3355003)
Show SMILES CC(C)n1nc(cc1C1CCN(C)CC1)-c1cnc2[nH]cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C20H24F3N5/c1-12(2)28-18(13-4-6-27(3)7-5-13)9-17(26-28)14-8-15-16(20(21,22)23)11-25-19(15)24-10-14/h8-13H,4-7H2,1-3H3,(H,24,25)
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0.170n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of DLK (unknown origin) by RT-FRET assay


ACS Med Chem Lett 6: 11-2 (2015)


Article DOI: 10.1021/ml500347s
BindingDB Entry DOI: 10.7270/Q26W9CQT
More data for this
Ligand-Target Pair
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase


(Macaca mulatta)
BDBM50204596
PNG
(CHEMBL3977461)
Show SMILES CC(C)[C@@H](NC(=O)c1cc(=O)[nH]c(n1)N(C)C)c1ccc(SC(F)(F)F)cc1
Show InChI InChI=1S/C18H21F3N4O2S/c1-10(2)15(11-5-7-12(8-6-11)28-18(19,20)21)24-16(27)13-9-14(26)23-17(22-13)25(3)4/h5-10,15H,1-4H3,(H,24,27)(H,22,23,26)/t15-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rhesus monkey PDE2A3 expressed in AD293 cells using FAM-labeled cAMP as substrate after 60 mins in presence of cGMP by florescence pola...


ACS Med Chem Lett 8: 17-18 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00514
BindingDB Entry DOI: 10.7270/Q24M96HP
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50393038
PNG
(CHEMBL2152707)
Show SMILES Cn1cc(C=Cc2[nH]nc3ccnc(OC4CCCCC4)c23)cn1
Show InChI InChI=1S/C18H21N5O/c1-23-12-13(11-20-23)7-8-15-17-16(22-21-15)9-10-19-18(17)24-14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,21,22)
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0.300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to LRRK2


ACS Med Chem Lett 3: 701-702 (2012)


Article DOI: 10.1021/ml300200p
BindingDB Entry DOI: 10.7270/Q2514092
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50019897
PNG
(CHEMBL3287196)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)C(C1CN(CCF)C1)c1ccccc1
Show InChI InChI=1S/C25H31FN6O/c1-25(2)9-8-20-21(12-25)29-30-22(20)24(33)28-19-13-27-32(16-19)23(17-6-4-3-5-7-17)18-14-31(15-18)11-10-26/h3-7,13,16,18,23H,8-12,14-15H2,1-2H3,(H,28,33)(H,29,30)
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0.300n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using Acetyl-EFPIYDFLPAKKK-NH2 peptide as substrate after 1 hr by LC-MS analysis


ACS Med Chem Lett 5: 456-7 (2014)


Article DOI: 10.1021/ml5000838
BindingDB Entry DOI: 10.7270/Q2W95BRP
More data for this
Ligand-Target Pair
Protein delta homolog 1


(Homo sapiens)
BDBM50042940
PNG
(CHEMBL3355005)
Show SMILES CC(C)n1nc(cc1[C@@H]1[C@H]2CN(C[C@@H]12)C1COC1)-c1cnc2[nH]cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C22H24F3N5O/c1-11(2)30-19(20-15-7-29(8-16(15)20)13-9-31-10-13)4-18(28-30)12-3-14-17(22(23,24)25)6-27-21(14)26-5-12/h3-6,11,13,15-16,20H,7-10H2,1-2H3,(H,26,27)/t15-,16+,20+
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0.400n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of DLK (unknown origin) by RT-FRET assay


ACS Med Chem Lett 6: 11-2 (2015)


Article DOI: 10.1021/ml500347s
BindingDB Entry DOI: 10.7270/Q26W9CQT
More data for this
Ligand-Target Pair
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase


(Macaca mulatta)
BDBM50204598
PNG
(CHEMBL3933723)
Show SMILES CC[C@@H](NC(=O)c1cc(=O)[nH]c(n1)N(C)C)c1ccc(SC(F)(F)F)cc1
Show InChI InChI=1S/C17H19F3N4O2S/c1-4-12(10-5-7-11(8-6-10)27-17(18,19)20)21-15(26)13-9-14(25)23-16(22-13)24(2)3/h5-9,12H,4H2,1-3H3,(H,21,26)(H,22,23,25)/t12-/m1/s1
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0.510n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rhesus monkey PDE2A3 expressed in AD293 cells using FAM-labeled cAMP as substrate after 60 mins in presence of cGMP by florescence pola...


ACS Med Chem Lett 8: 17-18 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00514
BindingDB Entry DOI: 10.7270/Q24M96HP
More data for this
Ligand-Target Pair
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase


(Macaca mulatta)
BDBM50204594
PNG
(CHEMBL3980015)
Show SMILES C[C@@H](NC(=O)c1cc(=O)[nH]c(n1)N(C)C)c1ccc(SC(F)(F)F)cc1
Show InChI InChI=1S/C16H17F3N4O2S/c1-9(10-4-6-11(7-5-10)26-16(17,18)19)20-14(25)12-8-13(24)22-15(21-12)23(2)3/h4-9H,1-3H3,(H,20,25)(H,21,22,24)/t9-/m1/s1
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0.570n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rhesus monkey PDE2A3 expressed in AD293 cells using FAM-labeled cAMP as substrate after 60 mins in presence of cGMP by florescence pola...


ACS Med Chem Lett 8: 17-18 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00514
BindingDB Entry DOI: 10.7270/Q24M96HP
More data for this
Ligand-Target Pair
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase


(Macaca mulatta)
BDBM50204595
PNG
(CHEMBL3889667)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)NC1(CC1)c1ccc(c(F)c1)C(F)(F)F
Show InChI InChI=1S/C17H16F4N4O2/c1-25(2)15-22-12(8-13(26)23-15)14(27)24-16(5-6-16)9-3-4-10(11(18)7-9)17(19,20)21/h3-4,7-8H,5-6H2,1-2H3,(H,24,27)(H,22,23,26)
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0.800n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rhesus monkey PDE2A3 expressed in AD293 cells using FAM-labeled cAMP as substrate after 60 mins in presence of cGMP by florescence pola...


ACS Med Chem Lett 8: 17-18 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00514
BindingDB Entry DOI: 10.7270/Q24M96HP
More data for this
Ligand-Target Pair
GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase


(Macaca mulatta)
BDBM50204597
PNG
(CHEMBL3906832)
Show SMILES C[C@@H](NC(=O)c1cc(=O)[nH]c(n1)N(C)C)c1ccc(OC(F)(F)F)c(Cl)c1
Show InChI InChI=1S/C16H16ClF3N4O3/c1-8(9-4-5-12(10(17)6-9)27-16(18,19)20)21-14(26)11-7-13(25)23-15(22-11)24(2)3/h4-8H,1-3H3,(H,21,26)(H,22,23,25)/t8-/m1/s1
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0.820n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rhesus monkey PDE2A3 expressed in AD293 cells using FAM-labeled cAMP as substrate after 60 mins in presence of cGMP by florescence pola...


ACS Med Chem Lett 8: 17-18 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00514
BindingDB Entry DOI: 10.7270/Q24M96HP
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50095296
PNG
(CHEMBL3589082 | US9278953, 1)
Show SMILES CCn1ncc2c(F)cc(cc12)-c1ccc(c(=O)[nH]1)[C@@]1(C)CCCNC1=O
Show InChI InChI=1S/C20H21Cl2N5O/c1-26-5-7-27(8-6-26)20-15-9-13(28-2)3-4-14(15)19(24-25-20)10-16-17(21)11-23-12-18(16)22/h3-4,9,11-12H,5-8,10H2,1-2H3
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2n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human EP3 receptor by MicroBeta plate-based scintillation counting/SPA binding assay


ACS Med Chem Lett 6: 626-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00188
BindingDB Entry DOI: 10.7270/Q2GX4D9S
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM105075
PNG
(CHEMBL2152708 | US8569281, 59)
Show SMILES CC(C)Oc1nccc2[nH]nc(-c3cc(C(=O)NC4COC4)n(c3)C(C)C)c12
Show InChI InChI=1S/C20H25N5O3/c1-11(2)25-8-13(7-16(25)19(26)22-14-9-27-10-14)18-17-15(23-24-18)5-6-21-20(17)28-12(3)4/h5-8,11-12,14H,9-10H2,1-4H3,(H,22,26)(H,23,24)
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2.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to LRRK2


ACS Med Chem Lett 3: 701-702 (2012)


Article DOI: 10.1021/ml300200p
BindingDB Entry DOI: 10.7270/Q2514092
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50095295
PNG
(CHEMBL3589083 | US9278953, 2)
Show SMILES Cn1ncc2c(Cl)cc(cc12)-c1ccc(c(=O)[nH]1)[C@@]1(C)CCCNC1=O
Show InChI InChI=1S/C15H11Cl2N3O/c1-21-10-2-3-11-9(4-10)6-19-20-15(11)5-12-13(16)7-18-8-14(12)17/h2-4,6-8H,5H2,1H3
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3.60n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human EP3 receptor by MicroBeta plate-based scintillation counting/SPA binding assay


ACS Med Chem Lett 6: 626-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00188
BindingDB Entry DOI: 10.7270/Q2GX4D9S
More data for this
Ligand-Target Pair
Somatostatin receptor


(Homo sapiens (Human))
BDBM50081058
PNG
(CHEMBL3421842)
Show SMILES Cc1cc2ccccc2c(n1)C(C)(C)NC(=O)[C@@H]1[C@H]2CNC[C@@H]12
Show InChI InChI=1S/C19H23N3O/c1-11-8-12-6-4-5-7-13(12)17(21-11)19(2,3)22-18(23)16-14-9-20-10-15(14)16/h4-8,14-16,20H,9-10H2,1-3H3,(H,22,23)/t14-,15+,16+
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3.70n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 4 receptor expressed in CHO cell membranes incubated for 180 mi...


ACS Med Chem Lett 6: 110-1 (2015)


Article DOI: 10.1021/ml500538a
BindingDB Entry DOI: 10.7270/Q2MC91RP
More data for this
Ligand-Target Pair
Somatostatin receptor


(Homo sapiens (Human))
BDBM50081055
PNG
(CHEMBL3421843)
Show SMILES Cn1nc(c2ccccc12)C(C)(C)NC(=O)[C@@H]1[C@H]2CNC[C@@H]12
Show InChI InChI=1S/C17H22N4O/c1-17(2,19-16(22)14-11-8-18-9-12(11)14)15-10-6-4-5-7-13(10)21(3)20-15/h4-7,11-12,14,18H,8-9H2,1-3H3,(H,19,22)/t11-,12+,14+
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4.5n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 4 receptor expressed in CHO cell membranes incubated for 180 mi...


ACS Med Chem Lett 6: 110-1 (2015)


Article DOI: 10.1021/ml500538a
BindingDB Entry DOI: 10.7270/Q2MC91RP
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50148862
PNG
(CHEMBL3771322)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cc(ccn1)C(O)=O
Show InChI InChI=1S/C33H34ClN5O4/c1-18-14-24(15-19(2)29(18)34)43-13-7-10-26-25-8-6-9-27(28-20(3)38-39(5)21(28)4)30(25)37-31(26)32(40)36-17-23-16-22(33(41)42)11-12-35-23/h6,8-9,11-12,14-16,37H,7,10,13,17H2,1-5H3,(H,36,40)(H,41,42)
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<7n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-GQVGRQLAIIGDDINR-NH2 as substrate after 90 mins by fluorescence po...


ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50148863
PNG
(CHEMBL3769721)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cccc(c1)C(O)=O
Show InChI InChI=1S/C36H36Cl2N4O4/c1-20-17-26(18-21(2)32(20)38)46-16-7-11-27-28-12-13-29(37)31(30-22(3)39-40(5)23(30)4)33(28)42-15-8-14-41(35(43)34(27)42)25-10-6-9-24(19-25)36(44)45/h6,9-10,12-13,17-19H,7-8,11,14-16H2,1-5H3,(H,44,45)
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<7n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-GQVGRQLAIIGDDINR-NH2 as substrate after 90 mins by fluorescence po...


ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50148865
PNG
(CHEMBL3769699)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(Cc4cccc(c4)C(O)=O)CCn3c12
Show InChI InChI=1S/C36H37ClN4O4/c1-21-17-27(18-22(2)32(21)37)45-16-8-13-29-28-11-7-12-30(31-23(3)38-39(5)24(31)4)33(28)41-15-14-40(35(42)34(29)41)20-25-9-6-10-26(19-25)36(43)44/h6-7,9-12,17-19H,8,13-16,20H2,1-5H3,(H,43,44)
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<7n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-GQVGRQLAIIGDDINR-NH2 as substrate after 90 mins by fluorescence po...


ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50095294
PNG
(CHEMBL3589084 | US9278953, 7)
Show SMILES Cn1cnc2cc(cc(Cl)c12)-c1ccc(c(=O)[nH]1)[C@@]1(C)CCCNC1=O
Show InChI InChI=1S/C17H16Cl2N4O/c1-23(2)17-12-6-10(24-3)4-5-11(12)16(21-22-17)7-13-14(18)8-20-9-15(13)19/h4-6,8-9H,7H2,1-3H3
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7.80n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human EP3 receptor by MicroBeta plate-based scintillation counting/SPA binding assay


ACS Med Chem Lett 6: 626-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00188
BindingDB Entry DOI: 10.7270/Q2GX4D9S
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Staphylococcus aureus)
BDBM50393079
PNG
(CHEMBL2152855 | US9040542, 23)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)-c1cnc(nc1)C(C)(C)O
Show InChI InChI=1S/C21H25FN6O3/c1-4-23-20(29)28-19-26-13-8-12(11-9-24-18(25-10-11)21(2,3)30)16(22)15(17(13)27-19)14-6-5-7-31-14/h8-10,14,30H,4-7H2,1-3H3,(H3,23,26,27,28,29)/t14-/m1/s1
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9n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase Gyr B subunit by ATPase assay


ACS Med Chem Lett 3: 783-784 (2012)


Article DOI: 10.1021/ml300234y
BindingDB Entry DOI: 10.7270/Q2N29Z1N
More data for this
Ligand-Target Pair
G-protein coupled receptor 119 (GPR119)


(Homo sapiens (Human))
BDBM50400772
PNG
(CHEMBL2204985)
Show SMILES CCc1cnc(nc1)N1CCC(CC1)n1ncc(COc2ccc(cc2F)C#N)c1C#N
Show InChI InChI=1S/C23H22FN7O/c1-2-16-12-27-23(28-13-16)30-7-5-19(6-8-30)31-21(11-26)18(14-29-31)15-32-22-4-3-17(10-25)9-20(22)24/h3-4,9,12-14,19H,2,5-8,15H2,1H3
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9.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human GPR119


ACS Med Chem Lett 3: 955-958 (2012)


Article DOI: 10.1021/ml300296q
BindingDB Entry DOI: 10.7270/Q2SB46WV
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173271
PNG
(US9096596, 107 | US9096596, 23)
Show SMILES Clc1cccc(C(=O)N2CCc3c(C2)ncnc3-n2nccn2)c1Cl
Show InChI InChI=1S/C16H12Cl2N6O/c17-12-3-1-2-11(14(12)18)16(25)23-7-4-10-13(8-23)19-9-20-15(10)24-21-5-6-22-24/h1-3,5-6,9H,4,7-8H2
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9.5n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]A-804598 from human recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells after 1 hr by radioligand binding assay


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
DNA topoisomerase 4 subunit B (parE)


(Staphylococcus aureus)
BDBM50393079
PNG
(CHEMBL2152855 | US9040542, 23)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)-c1cnc(nc1)C(C)(C)O
Show InChI InChI=1S/C21H25FN6O3/c1-4-23-20(29)28-19-26-13-8-12(11-9-24-18(25-10-11)21(2,3)30)16(22)15(17(13)27-19)14-6-5-7-31-14/h8-10,14,30H,4-7H2,1-3H3,(H3,23,26,27,28,29)/t14-/m1/s1
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12n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA topoisomerase 4 Par E subunit by ATPase assay


ACS Med Chem Lett 3: 783-784 (2012)


Article DOI: 10.1021/ml300234y
BindingDB Entry DOI: 10.7270/Q2N29Z1N
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173255
PNG
(US9096596, 7)
Show SMILES Clc1cccc(C(=O)N2CCc3c(C2)ncnc3-c2ccn[nH]2)c1Cl
Show InChI InChI=1S/C17H13Cl2N5O/c18-12-3-1-2-11(15(12)19)17(25)24-7-5-10-14(8-24)20-9-21-16(10)13-4-6-22-23-13/h1-4,6,9H,5,7-8H2,(H,22,23)
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15n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]A-804598 from human recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells after 1 hr by radioligand binding assay


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
G-protein coupled receptor 119 (GPR119)


(Homo sapiens (Human))
BDBM50400773
PNG
(CHEMBL2204984)
Show SMILES CCc1cnc(nc1)N1CCC(CC1)n1ncc(COc2ccc(cc2)-n2cnnn2)c1C#N
Show InChI InChI=1S/C23H24N10O/c1-2-17-12-25-23(26-13-17)31-9-7-20(8-10-31)33-22(11-24)18(14-28-33)15-34-21-5-3-19(4-6-21)32-16-27-29-30-32/h3-6,12-14,16,20H,2,7-10,15H2,1H3
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human GPR119


ACS Med Chem Lett 3: 955-958 (2012)


Article DOI: 10.1021/ml300296q
BindingDB Entry DOI: 10.7270/Q2SB46WV
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM173255
PNG
(US9096596, 7)
Show SMILES Clc1cccc(C(=O)N2CCc3c(C2)ncnc3-c2ccn[nH]2)c1Cl
Show InChI InChI=1S/C17H13Cl2N5O/c18-12-3-1-2-11(15(12)19)17(25)24-7-5-10-14(8-24)20-9-21-16(10)13-4-6-22-23-13/h1-4,6,9H,5,7-8H2,(H,22,23)
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15n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]A-804598 from rat recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells after 1 hr by radioligand binding assay


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50148864
PNG
(CHEMBL3771122)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cc(C(O)=O)n(C)c1
Show InChI InChI=1S/C33H36ClN5O4/c1-18-13-23(14-19(2)29(18)34)43-12-8-11-25-24-9-7-10-26(28-20(3)37-39(6)21(28)4)30(24)36-31(25)32(40)35-16-22-15-27(33(41)42)38(5)17-22/h7,9-10,13-15,17,36H,8,11-12,16H2,1-6H3,(H,35,40)(H,41,42)
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24n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-GQVGRQLAIIGDDINR-NH2 as substrate after 90 mins by fluorescence po...


ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM173271
PNG
(US9096596, 107 | US9096596, 23)
Show SMILES Clc1cccc(C(=O)N2CCc3c(C2)ncnc3-n2nccn2)c1Cl
Show InChI InChI=1S/C16H12Cl2N6O/c17-12-3-1-2-11(14(12)18)16(25)23-7-4-10-13(8-23)19-9-20-15(10)24-21-5-6-22-24/h1-3,5-6,9H,4,7-8H2
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24n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]A-804598 from rat recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells after 1 hr by radioligand binding assay


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
G-protein coupled receptor 119 (GPR119)


(Homo sapiens (Human))
BDBM50400774
PNG
(CHEMBL2204983)
Show SMILES CC1(CC1)OC(=O)N1CCC(CC1)n1ncc(COc2ccc(cc2)-n2cnnn2)c1C#N
Show InChI InChI=1S/C22H24N8O3/c1-22(8-9-22)33-21(31)28-10-6-18(7-11-28)30-20(12-23)16(13-25-30)14-32-19-4-2-17(3-5-19)29-15-24-26-27-29/h2-5,13,15,18H,6-11,14H2,1H3
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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human GPR119


ACS Med Chem Lett 3: 955-958 (2012)


Article DOI: 10.1021/ml300296q
BindingDB Entry DOI: 10.7270/Q2SB46WV
More data for this
Ligand-Target Pair
DNA topoisomerase 4 subunit B (parE)


(Staphylococcus aureus)
BDBM50393080
PNG
(CHEMBL2152856)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)-c1cnc(nc1)C(C)(C)OP([O-])([O-])=O
Show InChI InChI=1S/C21H26FN6O6P/c1-4-23-20(29)28-19-26-13-8-12(16(22)15(17(13)27-19)14-6-5-7-33-14)11-9-24-18(25-10-11)21(2,3)34-35(30,31)32/h8-10,14H,4-7H2,1-3H3,(H2,30,31,32)(H3,23,26,27,28,29)/p-2/t14-/m1/s1
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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA topoisomerase 4 Par E subunit by ATPase assay


ACS Med Chem Lett 3: 783-784 (2012)


Article DOI: 10.1021/ml300234y
BindingDB Entry DOI: 10.7270/Q2N29Z1N
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50095293
PNG
(CHEMBL3589085 | US9278953, 13)
Show SMILES CCn1ncc2c(C)cc(cc12)-c1ccc(c(=O)[nH]1)[C@@]1(C)CCNC1=O
Show InChI InChI=1S/C18H18Cl2N4O/c1-3-6-22-18-13-7-11(25-2)4-5-12(13)17(23-24-18)8-14-15(19)9-21-10-16(14)20/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,22,24)
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32n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human EP3 receptor by MicroBeta plate-based scintillation counting/SPA binding assay


ACS Med Chem Lett 6: 626-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00188
BindingDB Entry DOI: 10.7270/Q2GX4D9S
More data for this
Ligand-Target Pair
G-protein coupled receptor 119 (GPR119)


(Homo sapiens (Human))
BDBM50400776
PNG
(CHEMBL2204986)
Show SMILES CC1(CC1)OC(=O)N1CCC(CC1)n1ncc(COc2ccc(cc2F)C#N)c1C#N
Show InChI InChI=1S/C22H22FN5O3/c1-22(6-7-22)31-21(29)27-8-4-17(5-9-27)28-19(12-25)16(13-26-28)14-30-20-3-2-15(11-24)10-18(20)23/h2-3,10,13,17H,4-9,14H2,1H3
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37n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human GPR119


ACS Med Chem Lett 3: 955-958 (2012)


Article DOI: 10.1021/ml300296q
BindingDB Entry DOI: 10.7270/Q2SB46WV
More data for this
Ligand-Target Pair
Somatostatin receptor


(Homo sapiens (Human))
BDBM50081060
PNG
(CHEMBL3421844)
Show SMILES CC(C)(NC(=O)[C@@H]1[C@H]2CNC[C@@H]12)c1noc2c(F)cccc12
Show InChI InChI=1S/C16H18FN3O2/c1-16(2,19-15(21)12-9-6-18-7-10(9)12)14-8-4-3-5-11(17)13(8)22-20-14/h3-5,9-10,12,18H,6-7H2,1-2H3,(H,19,21)/t9-,10+,12+
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46n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 4 receptor expressed in CHO cell membranes incubated for 180 mi...


ACS Med Chem Lett 6: 110-1 (2015)


Article DOI: 10.1021/ml500538a
BindingDB Entry DOI: 10.7270/Q2MC91RP
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50148863
PNG
(CHEMBL3769721)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cccc(c1)C(O)=O
Show InChI InChI=1S/C36H36Cl2N4O4/c1-20-17-26(18-21(2)32(20)38)46-16-7-11-27-28-12-13-29(37)31(30-22(3)39-40(5)23(30)4)33(28)42-15-8-14-41(35(43)34(27)42)25-10-6-9-24(19-25)36(44)45/h6,9-10,12-13,17-19H,7-8,11,14-16H2,1-5H3,(H,44,45)
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<50n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2 as substrate after 90 mins by fluorescen...


ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50148864
PNG
(CHEMBL3771122)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cc(C(O)=O)n(C)c1
Show InChI InChI=1S/C33H36ClN5O4/c1-18-13-23(14-19(2)29(18)34)43-12-8-11-25-24-9-7-10-26(28-20(3)37-39(6)21(28)4)30(24)36-31(25)32(40)35-16-22-15-27(33(41)42)38(5)17-22/h7,9-10,13-15,17,36H,8,11-12,16H2,1-6H3,(H,35,40)(H,41,42)
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<50n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2 as substrate after 90 mins by fluorescen...


ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50148862
PNG
(CHEMBL3771322)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1cc(ccn1)C(O)=O
Show InChI InChI=1S/C33H34ClN5O4/c1-18-14-24(15-19(2)29(18)34)43-13-7-10-26-25-8-6-9-27(28-20(3)38-39(5)21(28)4)30(25)37-31(26)32(40)36-17-23-16-22(33(41)42)11-12-35-23/h6,8-9,11-12,14-16,37H,7,10,13,17H2,1-5H3,(H,36,40)(H,41,42)
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<50n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2 as substrate after 90 mins by fluorescen...


ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50148865
PNG
(CHEMBL3769699)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(Cc4cccc(c4)C(O)=O)CCn3c12
Show InChI InChI=1S/C36H37ClN4O4/c1-21-17-27(18-22(2)32(21)37)45-16-8-13-29-28-11-7-12-30(31-23(3)38-39(5)24(31)4)33(28)41-15-14-40(35(42)34(29)41)20-25-9-6-10-26(19-25)36(43)44/h6-7,9-12,17-19H,8,13-16,20H2,1-5H3,(H,43,44)
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<50n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2 as substrate after 90 mins by fluorescen...


ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173348
PNG
(US9096596, 66)
Show SMILES C[C@@H]1Cc2c(CN1C(=O)c1ccc(F)c(c1Cl)C(F)(F)F)nc(C)nc2-c1ccn[nH]1
Show InChI InChI=1S/C20H16ClF4N5O/c1-9-7-12-15(27-10(2)28-18(12)14-5-6-26-29-14)8-30(9)19(31)11-3-4-13(22)16(17(11)21)20(23,24)25/h3-6,9H,7-8H2,1-2H3,(H,26,29)/t9-/m1/s1
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50n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]A-804598 from human recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells after 1 hr by radioligand binding assay


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50148866
PNG
(CHEMBL3770817)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C33H31Cl2N5O2/c1-18-15-24(16-19(2)30(18)35)42-14-6-7-25-26-12-13-27(34)29(28-20(3)39-40(5)21(28)4)31(26)38-32(25)33(41)37-23-10-8-22(17-36)9-11-23/h8-13,15-16,38H,6-7,14H2,1-5H3,(H,37,41)
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51n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2 as substrate after 90 mins by fluorescen...


ACS Med Chem Lett 6: 1171-3 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00438
BindingDB Entry DOI: 10.7270/Q24M96DB
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM173260
PNG
(US9096596, 12)
Show SMILES FC(F)(F)c1cccc(C(=O)N2CCc3c(C2)ncnc3-c2ccccn2)c1Cl
Show InChI InChI=1S/C20H14ClF3N4O/c21-17-13(4-3-5-14(17)20(22,23)24)19(29)28-9-7-12-16(10-28)26-11-27-18(12)15-6-1-2-8-25-15/h1-6,8,11H,7,9-10H2
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58n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]A-804598 from rat recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells after 1 hr by radioligand binding assay


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173260
PNG
(US9096596, 12)
Show SMILES FC(F)(F)c1cccc(C(=O)N2CCc3c(C2)ncnc3-c2ccccn2)c1Cl
Show InChI InChI=1S/C20H14ClF3N4O/c21-17-13(4-3-5-14(17)20(22,23)24)19(29)28-9-7-12-16(10-28)26-11-27-18(12)15-6-1-2-8-25-15/h1-6,8,11H,7,9-10H2
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59n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]A-804598 from human recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells after 1 hr by radioligand binding assay


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
Somatostatin receptor


(Homo sapiens (Human))
BDBM50081059
PNG
(CHEMBL3421845)
Show SMILES Cc1nc(c2ccccc2n1)C(C)(C)NC(=O)[C@@H]1[C@H]2CNC[C@@H]12
Show InChI InChI=1S/C18H22N4O/c1-10-20-14-7-5-4-6-11(14)16(21-10)18(2,3)22-17(23)15-12-8-19-9-13(12)15/h4-7,12-13,15,19H,8-9H2,1-3H3,(H,22,23)/t12-,13+,15+
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70n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 4 receptor expressed in CHO cell membranes incubated for 180 mi...


ACS Med Chem Lett 6: 110-1 (2015)


Article DOI: 10.1021/ml500538a
BindingDB Entry DOI: 10.7270/Q2MC91RP
More data for this
Ligand-Target Pair
G-protein coupled receptor 119 (GPR119)


(Homo sapiens (Human))
BDBM50400775
PNG
(CHEMBL2204982)
Show SMILES Cn1nnnc1-c1ccc(OCc2cnn(C3CCN(CC3)C(=O)OC3(C)CC3)c2C#N)c(F)c1
Show InChI InChI=1S/C23H25FN8O3/c1-23(7-8-23)35-22(33)31-9-5-17(6-10-31)32-19(12-25)16(13-26-32)14-34-20-4-3-15(11-18(20)24)21-27-28-29-30(21)2/h3-4,11,13,17H,5-10,14H2,1-2H3
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99n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human GPR119


ACS Med Chem Lett 3: 955-958 (2012)


Article DOI: 10.1021/ml300296q
BindingDB Entry DOI: 10.7270/Q2SB46WV
More data for this
Ligand-Target Pair
Protein delta homolog 1


(Homo sapiens)
BDBM50042941
PNG
(CHEMBL3355004)
Show SMILES CC(C)n1nc(cc1C1CCN(C1)C1COC1)-c1cnc2[nH]cc(F)c2c1
Show InChI InChI=1S/C20H24FN5O/c1-12(2)26-19(13-3-4-25(9-13)15-10-27-11-15)6-18(24-26)14-5-16-17(21)8-23-20(16)22-7-14/h5-8,12-13,15H,3-4,9-11H2,1-2H3,(H,22,23)
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110n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of DLK (unknown origin) by RT-FRET assay


ACS Med Chem Lett 6: 11-2 (2015)


Article DOI: 10.1021/ml500347s
BindingDB Entry DOI: 10.7270/Q26W9CQT
More data for this
Ligand-Target Pair
Protein delta homolog 1


(Homo sapiens)
BDBM50042939
PNG
(CHEMBL3355006)
Show SMILES CC(C)n1nc(cc1[C@@H]1[C@H]2CN(C[C@@H]12)C1COC1)-c1cnc(N)c2cn[nH]c12
Show InChI InChI=1S/C20H25N7O/c1-10(2)27-17(18-14-6-26(7-15(14)18)11-8-28-9-11)3-16(25-27)12-4-22-20(21)13-5-23-24-19(12)13/h3-5,10-11,14-15,18H,6-9H2,1-2H3,(H2,21,22)(H,23,24)/t14-,15+,18+
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270n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of DLK (unknown origin) by RT-FRET assay


ACS Med Chem Lett 6: 11-2 (2015)


Article DOI: 10.1021/ml500347s
BindingDB Entry DOI: 10.7270/Q26W9CQT
More data for this
Ligand-Target Pair
Somatostatin receptor


(Homo sapiens (Human))
BDBM50081058
PNG
(CHEMBL3421842)
Show SMILES Cc1cc2ccccc2c(n1)C(C)(C)NC(=O)[C@@H]1[C@H]2CNC[C@@H]12
Show InChI InChI=1S/C19H23N3O/c1-11-8-12-6-4-5-7-13(12)17(21-11)19(2,3)22-18(23)16-14-9-20-10-15(14)16/h4-8,14-16,20H,9-10H2,1-3H3,(H,22,23)/t14-,15+,16+
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848n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 1 receptor expressed in CHO cell membranes incubated for 180 mi...


ACS Med Chem Lett 6: 110-1 (2015)


Article DOI: 10.1021/ml500538a
BindingDB Entry DOI: 10.7270/Q2MC91RP
More data for this
Ligand-Target Pair
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