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Compile Data Set for Download or QSAR

Found 571 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 |r|
Show InChI InChI=1/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-/s2
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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 [H][C@]12CC[C@](CC[C@@H]1N)(O2)c1c(NC(=O)c2nc(sc2N)-c2c(F)cccc2F)cnn1C |r|
Show InChI InChI=1/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-/s2
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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 |r|
Show InChI InChI=1/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+/s2
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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 |r|
Show InChI InChI=1/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+/s2
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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
Coagulation factor XI


(Homo sapiens (Human))
BDBM50011242
PNG
(CHEMBL3260339)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(Br)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:22|
Show InChI InChI=1S/C31H29BrClFN4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-22(32)8-9-23(33)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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0.0800n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a after 20 to 180 mins


ACS Med Chem Lett 5: 286-7 (2014)


Article DOI: 10.1021/ml500084u
BindingDB Entry DOI: 10.7270/Q2J67JFR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
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
Coagulation factor XI


(Homo sapiens (Human))
BDBM50011250
PNG
(CHEMBL3260341)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@@H](c3cc-2ccn3)n2ccc(cc2=O)-c2c(F)ccc(Cl)c2F)c1 |r|
Show InChI InChI=1S/C31H27ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-17,26H,3-5H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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0.110n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a after 20 to 180 mins


ACS Med Chem Lett 5: 286-7 (2014)


Article DOI: 10.1021/ml500084u
BindingDB Entry DOI: 10.7270/Q2J67JFR
More data for this
Ligand-Target Pair
Protein delta homolog 1


(Homo sapiens (Human))
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
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
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 |r|
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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 |w:5.5|
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 (Human))
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 (Human))
BDBM50042940
PNG
(CHEMBL3355005)
Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2c1cc(nn1C(C)C)-c1cnc2[nH]cc(c2c1)C(F)(F)F)C1COC1 |r|
Show InChI InChI=1/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
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM50204598
PNG
(CHEMBL3933723)
Show SMILES CC[C@@H](NC(=O)c1cc(=O)[nH]c(n1)N(C)C)c1ccc(SC(F)(F)F)cc1 |r|
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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
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM50204594
PNG
(CHEMBL3980015)
Show SMILES C[C@@H](NC(=O)c1cc(=O)[nH]c(n1)N(C)C)c1ccc(SC(F)(F)F)cc1 |r|
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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
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50428327
PNG
(CHEMBL2338392)
Show SMILES CO[C@@H]1COCC[C@@H]1NC1CCN(CC1)C(=O)c1nc(CF)nc(Nc2ccc(Cl)c(Cl)c2)c1C |r|
Show InChI InChI=1S/C24H30Cl2FN5O3/c1-14-22(30-21(12-27)31-23(14)29-16-3-4-17(25)18(26)11-16)24(33)32-8-5-15(6-9-32)28-19-7-10-35-13-20(19)34-2/h3-4,11,15,19-20,28H,5-10,12-13H2,1-2H3,(H,29,30,31)/t19-,20+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from CCR2 in human THP1 cell membranes after 8 hrs by scintillation counting analysis


ACS Med Chem Lett 4: 371-2 (2013)


Article DOI: 10.1021/ml400055e
BindingDB Entry DOI: 10.7270/Q2B859FX
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM50204595
PNG
(CHEMBL3889667)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)NC1(CC1)c1ccc(c(F)c1)C(F)(F)F
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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
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
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 |r|
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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
Coagulation factor XI


(Homo sapiens (Human))
BDBM50011254
PNG
(CHEMBL3260342)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCC[C@@H](c3cc-2ccn3)n2ccc(cc2=O)-c2c(F)ccc(Cl)c2F)c1 |r|
Show InChI InChI=1S/C30H25ClF2N4O4/c1-41-30(40)35-19-6-7-20-17-10-12-34-24(14-17)25(4-2-3-5-26(38)36-23(20)16-19)37-13-11-18(15-27(37)39)28-22(32)9-8-21(31)29(28)33/h6-16,25H,2-5H2,1H3,(H,35,40)(H,36,38)/t25-/m0/s1
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0.980n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a after 20 to 180 mins


ACS Med Chem Lett 5: 286-7 (2014)


Article DOI: 10.1021/ml500084u
BindingDB Entry DOI: 10.7270/Q2J67JFR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50428326
PNG
(CHEMBL2338393)
Show SMILES Cc1cc(no1)-c1nc(NC[C@H]2CCC[C@H](O2)c2ccc(cc2)C(F)(F)F)c(C)c(n1)C(=O)N1CCC(CC1)N[C@@H]1CCOC[C@@H]1F |r|
Show InChI InChI=1S/C33H40F4N6O4/c1-19-16-27(42-47-19)31-40-29(32(44)43-13-10-23(11-14-43)39-26-12-15-45-18-25(26)34)20(2)30(41-31)38-17-24-4-3-5-28(46-24)21-6-8-22(9-7-21)33(35,36)37/h6-9,16,23-26,28,39H,3-5,10-15,17-18H2,1-2H3,(H,38,40,41)/t24-,25+,26-,28+/m1/s1
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1n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from CCR2 in human THP1 cell membranes after 8 hrs by scintillation counting analysis


ACS Med Chem Lett 4: 371-2 (2013)


Article DOI: 10.1021/ml400055e
BindingDB Entry DOI: 10.7270/Q2B859FX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50428328
PNG
(CHEMBL2338391)
Show SMILES Cc1c(NC[C@H]2CCC[C@H](O2)c2ccc(cc2)C(F)(F)F)nc(nc1C(=O)N1CCC(CC1)N[C@H]1CCOC[C@H]1F)C1CCOCC1 |r|
Show InChI InChI=1S/C34H45F4N5O4/c1-21-30(33(44)43-14-9-25(10-15-43)40-28-13-18-46-20-27(28)35)41-32(23-11-16-45-17-12-23)42-31(21)39-19-26-3-2-4-29(47-26)22-5-7-24(8-6-22)34(36,37)38/h5-8,23,25-29,40H,2-4,9-20H2,1H3,(H,39,41,42)/t26-,27-,28+,29+/m1/s1
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1n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from CCR2 in human THP1 cell membranes after 8 hrs by scintillation counting analysis


ACS Med Chem Lett 4: 371-2 (2013)


Article DOI: 10.1021/ml400055e
BindingDB Entry DOI: 10.7270/Q2B859FX
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50011237
PNG
(CHEMBL3260334)
Show SMILES Clc1cccc(COc2ccc(Br)cc2OC2CNC2)c1
Show InChI InChI=1S/C16H15BrClNO2/c17-12-4-5-15(16(7-12)21-14-8-19-9-14)20-10-11-2-1-3-13(18)6-11/h1-7,14,19H,8-10H2
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1n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human SERT


ACS Med Chem Lett 5: 284-5 (2014)


Article DOI: 10.1021/ml500082j
BindingDB Entry DOI: 10.7270/Q2NZ8955
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50011250
PNG
(CHEMBL3260341)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@@H](c3cc-2ccn3)n2ccc(cc2=O)-c2c(F)ccc(Cl)c2F)c1 |r|
Show InChI InChI=1S/C31H27ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-17,26H,3-5H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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1n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using S-2302 as substrate at 37 degC after 20 to 180 mins


ACS Med Chem Lett 5: 286-7 (2014)


Article DOI: 10.1021/ml500084u
BindingDB Entry DOI: 10.7270/Q2J67JFR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50428329
PNG
(CHEMBL2338390)
Show SMILES CO[C@@H]1COCC[C@@H]1NC1CCN(CC1)C(=O)c1nc(nc(N2CCc3cc(ccc3C2)C(F)(F)F)c1C)C(F)(F)F |r|
Show InChI InChI=1S/C28H33F6N5O3/c1-16-23(25(40)38-10-6-20(7-11-38)35-21-8-12-42-15-22(21)41-2)36-26(28(32,33)34)37-24(16)39-9-5-17-13-19(27(29,30)31)4-3-18(17)14-39/h3-4,13,20-22,35H,5-12,14-15H2,1-2H3/t21-,22+/m0/s1
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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 [125I]MCP1 from CCR2 in human THP1 cell membranes after 8 hrs by scintillation counting analysis


ACS Med Chem Lett 4: 371-2 (2013)


Article DOI: 10.1021/ml400055e
BindingDB Entry DOI: 10.7270/Q2B859FX
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 |r|
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
Plasma kallikrein


(Homo sapiens (Human))
BDBM50011254
PNG
(CHEMBL3260342)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCC[C@@H](c3cc-2ccn3)n2ccc(cc2=O)-c2c(F)ccc(Cl)c2F)c1 |r|
Show InChI InChI=1S/C30H25ClF2N4O4/c1-41-30(40)35-19-6-7-20-17-10-12-34-24(14-17)25(4-2-3-5-26(38)36-23(20)16-19)37-13-11-18(15-27(37)39)28-22(32)9-8-21(31)29(28)33/h6-16,25H,2-5H2,1H3,(H,35,40)(H,36,38)/t25-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using S-2302 as substrate at 37 degC after 20 to 180 mins


ACS Med Chem Lett 5: 286-7 (2014)


Article DOI: 10.1021/ml500084u
BindingDB Entry DOI: 10.7270/Q2J67JFR
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50011242
PNG
(CHEMBL3260339)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(Br)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:22|
Show InChI InChI=1S/C31H29BrClFN4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-22(32)8-9-23(33)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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3n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using S-2302 as substrate at 25 degC after 20 to 180 mins


ACS Med Chem Lett 5: 286-7 (2014)


Article DOI: 10.1021/ml500084u
BindingDB Entry DOI: 10.7270/Q2J67JFR
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 |r|
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 type 4


(Homo sapiens (Human))
BDBM50081058
PNG
(CHEMBL3421842 | US10166214, Example 22 | US9789082...)
Show SMILES [H][C@@]12CNC[C@]1([H])[C@H]2C(=O)NC(C)(C)c1nc(C)cc2ccccc12 |r|
Show InChI InChI=1/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
PAK1


(Homo sapiens (Human))
BDBM50434331
PNG
(CHEMBL2386717)
Show SMILES CC(CO)N(Cc1cc(F)cc2[nH]ncc12)c1nccc(Nc2cc(n[nH]2)C2CC2)n1
Show InChI InChI=1S/C21H23FN8O/c1-12(11-31)30(10-14-6-15(22)7-18-16(14)9-24-27-18)21-23-5-4-19(26-21)25-20-8-17(28-29-20)13-2-3-13/h4-9,12-13,31H,2-3,10-11H2,1H3,(H,24,27)(H2,23,25,26,28,29)
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4.20n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged PAK1 kinase domain-mediated 5FAM-RRRLSFAEPG phosphorylation expressed in Sf9 cells preincubated for 10 min...


ACS Med Chem Lett 4: 431-2 (2013)


Article DOI: 10.1021/ml400101g
BindingDB Entry DOI: 10.7270/Q2X068DZ
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50081055
PNG
(CHEMBL3421843 | US10166214, Example 49 | US9789082...)
Show SMILES [H][C@@]12CNC[C@]1([H])[C@H]2C(=O)NC(C)(C)c1nn(C)c2ccccc12 |r|
Show InChI InChI=1/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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50011239
PNG
(CHEMBL3260336)
Show SMILES FC(F)(COc1ccc(Cl)cc1OC1CNC1)c1ccccc1
Show InChI InChI=1S/C17H16ClF2NO2/c18-13-6-7-15(16(8-13)23-14-9-21-10-14)22-11-17(19,20)12-4-2-1-3-5-12/h1-8,14,21H,9-11H2
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5n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2A receptor


ACS Med Chem Lett 5: 284-5 (2014)


Article DOI: 10.1021/ml500082j
BindingDB Entry DOI: 10.7270/Q2NZ8955
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50434333
PNG
(CHEMBL2386718)
Show SMILES C[C@H](Nc1nccc(Nc2cc(n[nH]2)C2CC2(F)F)n1)c1ccc2nc[nH]c2c1 |r|
Show InChI InChI=1S/C19H18F2N8/c1-10(11-2-3-13-15(6-11)24-9-23-13)25-18-22-5-4-16(27-18)26-17-7-14(28-29-17)12-8-19(12,20)21/h2-7,9-10,12H,8H2,1H3,(H,23,24)(H3,22,25,26,27,28,29)/t10-,12?/m0/s1
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5.10n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged PAK1 kinase domain-mediated 5FAM-RRRLSFAEPG phosphorylation expressed in Sf9 cells preincubated for 10 min...


ACS Med Chem Lett 4: 431-2 (2013)


Article DOI: 10.1021/ml400101g
BindingDB Entry DOI: 10.7270/Q2X068DZ
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50434332
PNG
(CHEMBL2386716)
Show SMILES C[C@H](Nc1nccc(Nc2cc(n[nH]2)C2CCC2)n1)c1ccc2[nH]ccc2c1 |r|
Show InChI InChI=1S/C21H23N7/c1-13(15-5-6-17-16(11-15)7-9-22-17)24-21-23-10-8-19(26-21)25-20-12-18(27-28-20)14-3-2-4-14/h5-14,22H,2-4H2,1H3,(H3,23,24,25,26,27,28)/t13-/m0/s1
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6.80n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged PAK1 kinase domain-mediated 5FAM-RRRLSFAEPG phosphorylation expressed in Sf9 cells preincubated for 10 min...


ACS Med Chem Lett 4: 431-2 (2013)


Article DOI: 10.1021/ml400101g
BindingDB Entry DOI: 10.7270/Q2X068DZ
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 |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.77,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.24,2.75,;6.45,4.07,;7.2,5.42,;8.74,5.44,;9.53,4.12,;8.78,2.77,;6.41,6.74,;7.01,7.81,;5.18,6.72,)|
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)


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 |(-2.97,6.8,;-1.74,6.82,;-.84,8.07,;.63,7.6,;1.62,8.33,;.63,6.06,;1.63,5.34,;-.82,5.6,;-1.28,4.13,;-2.78,3.79,;-3.62,4.7,;-3.29,2.24,;-2.24,1.12,;-.72,1.5,;.52,.64,;.55,-.9,;1.9,-1.64,;1.93,-3.18,;3.28,-3.93,;3.31,-5.47,;4.65,-6.22,;4.68,-7.76,;5.76,-8.35,;3.36,-8.55,;3.38,-9.78,;2.01,-7.8,;.96,-8.44,;1.99,-6.26,;1.74,1.56,;3.17,1,;3.26,-.23,;4.51,1.78,;4.73,3.25,;3.69,4.39,;2.14,4.29,;1.28,2.98,;-.24,2.98,;5.78,.92,;7.14,1.66,;8.45,.86,;8.42,-.68,;7.07,-1.42,;5.76,-.62,;7.04,-2.96,;8.09,-3.6,;5.96,-3.55,)|
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)


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 |(-4.99,3.6,;-3.83,3.99,;-3.36,5.46,;-1.82,5.47,;-1.1,6.48,;-1.33,4.01,;-.16,3.63,;-2.57,3.12,;-2.56,1.58,;-3.8,.85,;-3.8,-.62,;-2.56,-1.35,;-1.26,-.62,;,-1.35,;0,-2.9,;1.34,-3.66,;1.34,-5.21,;2.68,-5.97,;2.68,-7.51,;4.01,-8.28,;4.01,-9.82,;5.08,-10.44,;2.68,-10.59,;2.68,-11.83,;1.35,-9.82,;.28,-10.44,;1.35,-8.28,;1.26,-.62,;2.54,-1.35,;2.54,-2.59,;3.84,-.62,;5.17,-1.39,;6.51,-.62,;7.84,-1.38,;9.17,-.61,;9.17,.93,;7.83,1.7,;6.5,.92,;7.83,3.24,;8.89,3.86,;6.76,3.85,;3.84,.85,;2.54,1.58,;1.26,.85,;-1.26,.85,)|
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)


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 |r|
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 |r|
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
Plasma kallikrein


(Homo sapiens (Human))
BDBM50011245
PNG
(CHEMBL3260340)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@@H](C)CCC[C@H](N3CCC(=CC3=O)c3cccc(Cl)c3F)c3ccnc-2c3)c1 |r,c:22|
Show InChI InChI=1S/C31H30ClFN4O4/c1-18-5-3-8-27(37-14-12-19(16-28(37)38)22-6-4-7-24(32)29(22)33)20-11-13-34-25(15-20)23-10-9-21(35-31(40)41-2)17-26(23)36-30(18)39/h4,6-7,9-11,13,15-18,27H,3,5,8,12,14H2,1-2H3,(H,35,40)(H,36,39)/t18-,27-/m0/s1
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9n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using S-2302 as substrate at 25 degC after 20 to 180 mins


ACS Med Chem Lett 5: 286-7 (2014)


Article DOI: 10.1021/ml500084u
BindingDB Entry DOI: 10.7270/Q2J67JFR
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 | US9604982, Exampl...)
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)


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 |r|
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
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50011237
PNG
(CHEMBL3260334)
Show SMILES Clc1cccc(COc2ccc(Br)cc2OC2CNC2)c1
Show InChI InChI=1S/C16H15BrClNO2/c17-12-4-5-15(16(7-12)21-14-8-19-9-14)20-10-11-2-1-3-13(18)6-11/h1-7,14,19H,8-10H2
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12n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to rat 5HT7 receptor


ACS Med Chem Lett 5: 284-5 (2014)


Article DOI: 10.1021/ml500082j
BindingDB Entry DOI: 10.7270/Q2NZ8955
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50011239
PNG
(CHEMBL3260336)
Show SMILES FC(F)(COc1ccc(Cl)cc1OC1CNC1)c1ccccc1
Show InChI InChI=1S/C17H16ClF2NO2/c18-13-6-7-15(16(8-13)23-14-9-21-10-14)22-11-17(19,20)12-4-2-1-3-5-12/h1-8,14,21H,9-11H2
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12n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2B receptor


ACS Med Chem Lett 5: 284-5 (2014)


Article DOI: 10.1021/ml500082j
BindingDB Entry DOI: 10.7270/Q2NZ8955
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173255
PNG
(US9096596, 7 | US9604982, Example 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)


BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM173255
PNG
(US9096596, 7 | US9604982, Example 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)


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
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50437437
PNG
(CHEMBL2409217 | US8841450, I-2)
Show SMILES CNCc1ccc(cc1)C1=NOC(C1)c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C |t:10|
Show InChI InChI=1S/C24H27N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-11,14-15,22,26H,12-13H2,1-3H3,(H2,25,27)
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16n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin)


ACS Med Chem Lett 4: 688-9 (2013)


Article DOI: 10.1021/ml4002198
BindingDB Entry DOI: 10.7270/Q2W097CX
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50011239
PNG
(CHEMBL3260336)
Show SMILES FC(F)(COc1ccc(Cl)cc1OC1CNC1)c1ccccc1
Show InChI InChI=1S/C17H16ClF2NO2/c18-13-6-7-15(16(8-13)23-14-9-21-10-14)22-11-17(19,20)12-4-2-1-3-5-12/h1-8,14,21H,9-11H2
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23n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to rat 5HT7 receptor


ACS Med Chem Lett 5: 284-5 (2014)


Article DOI: 10.1021/ml500082j
BindingDB Entry DOI: 10.7270/Q2NZ8955
More data for this
Ligand-Target Pair
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